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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | X239 |
| Formula | C248H370N8O8S16 |
| IUPAC InChI Key | CIVMIRAKVQAWQM-LVZYONEDSA-N |
| IUPAC InChI | InChI=1S/C248H370N8O8S16/c1-19-35-51-67-83-91-107-123-139-187(131-115-99-75-59-43-27-9)177-249-233(205-157-147-185(17)265-205)225-229(245(249)261)237(253(241(225)257)181-191(135-119-103-79-63-47-31-13)143-127-111-95-87-71-55-39-23-5)209-166-162-202(274-209)218-174-222-214(278-218)170-198(270-222)151-149-196-155-159-207(268-196)235-227-231(247(263)251(235)179-189(133-117-101-77-61-45-29-11)141-125-109-93-85-69-53-37-21-3)239(255(243(227)259)183-193(137-121-105-81-65-49-33-15)145-129-113-97-89-73-57-41-25-7)211-168-164-204(276-211)220-176-224-216(280-220)172-200(272-224)153-150-197-156-160-208(269-197)236-228-232(248(264)252(236)180-190(134-118-102-78-62-46-30-12)142-126-110-94-86-70-54-38-22-4)240(256(244(228)260)184-194(138-122-106-82-66-50-34-16)146-130-114-98-90-74-58-42-26-8)212-167-163-203(275-212)219-175-223-215(279-219)171-199(271-223)152-148-195-154-158-206(267-195)234-226-230(246(262)250(234)178-188(132-116-100-76-60-44-28-10)140-124-108-92-84-68-52-36-20-2)238(210-165-161-201(273-210)217-173-221-213(277-217)169-186(18)266-221)254(242(226)258)182-192(136-120-104-80-64-48-32-14)144-128-112-96-88-72-56-40-24-6/h147,154-176,187-194H,19-146,148-153,177-184H2,1-18H3/t187-,188-,189-,190-,191+,192+,193+,194+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCCCCCCC[C@H](Cn1c(=O)c2c(c1c1ccc(s1)CCc1sc3c(c1)sc(c3)c1ccc(s1)c1n(C[C@H](CCCCCCCCCC)CCCCCCCC)c(=O)c3c1c(=O)n(c3c1ccc(s1)CCc1sc3c(c1)sc(c3)c1ccc(s1)c1n(C[C@H](CCCCCCCCCC)CCCCCCCC)c(=O)c3c1c(=O)n(c3c1ccc(s1)C)C[C@@H](CCCCCCCCCC)CCCCCCCC)C[C@@H](CCCCCCCCCC)CCCCCCCC)c(=O)n(c2c1ccc(s1)c1sc2c(c1)sc(c2)CCc1ccc(s1)c1n(C[C@@H](CCCCCCCCCC)CCCCCCCC)c(=O)c2c1c(=O)n(c2c1ccc(s1)c1sc2c(c1)sc(c2)C)C[C@H](CCCCCCCCCC)CCCCCCCC)C[C@H](CCCCCCCCCC)CCCCCCCC)CCCCCCCC |
| Number of atoms | 650 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 364641 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
OFraMP_ID: 49OFraMP_hash: 197b4Total charge: -0.00 C1: -0.314
C10: -0.360
C100: -0.316
C101: -0.360
C102: 0.068
C103: 0.075
C104: -0.059
C105: 0.041
C106: 0.096
C107: -0.073
C108: 0.010
C109: 0.183
C11: 0.300
C110: -0.314
C111: 0.221
C112: -0.023
C113: -0.131
C114: -0.112
C115: 0.041
C116: -0.085
C117: -0.092
C118: -0.066
C119: -0.178
C12: -0.084
C120: 0.232
C121: -0.163
C122: 0.113
C123: -0.371
C124: 0.650
C125: -0.314
C126: 0.183
C127: 0.010
C128: -0.073
C129: 0.096
C13: -0.079
C130: 0.041
C131: -0.059
C132: 0.075
C133: 0.068
C134: -0.360
C135: 0.300
C136: -0.084
C137: -0.075
C138: 0.091
C139: 0.058
C14: 0.051
C140: -0.083
C141: 0.027
C142: 0.164
C143: -0.314
C144: -0.217
C145: 0.438
C146: -0.152
C147: -0.116
C148: -0.110
C149: -0.117
C15: 0.084
C150: 0.177
C151: -0.296
C152: 0.624
C153: -0.376
C154: 0.300
C155: -0.084
C156: -0.075
C157: 0.091
C158: 0.058
C159: -0.083
C16: -0.072
C160: 0.027
C161: 0.164
C162: -0.314
C163: -0.620
C164: 0.068
C165: 0.075
C166: -0.059
C167: 0.041
C168: 0.096
C169: -0.073
C17: 0.010
C170: 0.010
C171: 0.183
C172: -0.314
C173: 0.221
C174: -0.023
C175: -0.131
C176: -0.112
C177: 0.041
C178: -0.085
C179: -0.092
C18: 0.178
C180: -0.066
C181: 0.052
C182: -0.213
C183: -0.329
C184: 0.113
C185: -0.371
C186: 0.650
C187: -0.314
C188: 0.183
C189: 0.010
C19: -0.316
C190: -0.073
C191: 0.096
C192: 0.041
C193: -0.059
C194: 0.075
C195: 0.068
C196: -0.360
C197: 0.300
C198: -0.084
C199: 0.054
C2: 0.183
C20: -0.217
C200: 0.053
C201: 0.017
C202: -0.036
C203: 0.009
C204: 0.169
C205: -0.303
C206: -0.217
C207: 0.438
C208: -0.152
C209: -0.116
C21: 0.438
C210: -0.091
C211: -0.070
C212: 0.114
C213: -0.296
C214: 0.624
C215: -0.376
C216: 0.300
C217: -0.360
C218: 0.011
C219: 0.051
C22: -0.152
C220: 0.084
C221: -0.072
C222: 0.010
C223: 0.178
C224: -0.316
C225: -0.084
C226: 0.034
C227: 0.075
C228: -0.059
C229: 0.041
C23: -0.116
C230: 0.096
C231: -0.073
C232: 0.010
C233: 0.183
C234: -0.314
C235: 0.221
C236: -0.023
C237: -0.131
C238: -0.112
C239: 0.082
C24: -0.110
C240: -0.085
C241: -0.092
C242: -0.024
C243: -0.135
C244: 0.203
C245: -0.198
C246: 0.093
C247: -0.371
C248: 0.650
C25: -0.117
C26: 0.117
C27: -0.296
C28: 0.624
C29: -0.376
C3: 0.010
C30: 0.300
C31: -0.084
C32: -0.079
C33: 0.051
C34: 0.084
C35: -0.072
C36: 0.010
C37: 0.178
C38: -0.316
C39: -0.360
C4: -0.073
C40: 0.068
C41: 0.075
C42: -0.059
C43: 0.041
C44: 0.096
C45: -0.073
C46: 0.010
C47: 0.183
C48: -0.314
C49: 0.221
C5: 0.096
C50: -0.023
C51: -0.131
C52: -0.112
C53: 0.041
C54: -0.085
C55: -0.092
C56: -0.066
C57: -0.220
C58: 0.261
C59: -0.163
C6: 0.041
C60: 0.113
C61: -0.371
C62: 0.650
C63: -0.314
C64: 0.183
C65: 0.010
C66: -0.073
C67: 0.096
C68: 0.041
C69: -0.059
C7: -0.059
C70: 0.075
C71: 0.034
C72: -0.084
C73: 0.300
C74: -0.360
C75: 0.013
C76: 0.091
C77: 0.058
C78: -0.083
C79: 0.027
C8: 0.075
C80: 0.164
C81: -0.314
C82: -0.217
C83: 0.438
C84: -0.290
C85: 0.001
C86: -0.305
C87: 0.196
C88: -0.381
C89: -0.296
C9: 0.068
C90: 0.624
C91: -0.376
C92: 0.300
C93: -0.084
C94: -0.079
C95: 0.051
C96: 0.084
C97: -0.072
C98: 0.010
C99: 0.178
H1: 0.070
H10: -0.026
H100: -0.016
H101: -0.016
H102: 0.002
H103: 0.002
H104: -0.017
H105: -0.017
H106: -0.006
H107: -0.006
H108: 0.034
H109: 0.034
H11: -0.026
H110: 0.061
H111: 0.111
H112: 0.080
H113: 0.007
H114: 0.016
H115: -0.020
H116: -0.018
H117: -0.017
H118: -0.017
H119: 0.007
H12: -0.016
H120: 0.002
H121: -0.003
H122: -0.008
H123: -0.024
H124: -0.026
H125: 0.070
H126: 0.070
H127: 0.070
H128: 0.122
H129: 0.120
H13: -0.016
H130: 0.134
H131: 0.185
H132: 0.133
H133: 0.133
H134: 0.133
H135: 0.155
H136: 0.153
H137: 0.061
H138: 0.034
H139: 0.034
H14: 0.002
H140: 0.020
H141: 0.013
H142: -0.014
H143: -0.014
H144: -0.024
H145: -0.023
H146: 0.003
H147: 0.003
H148: -0.004
H149: -0.003
H15: 0.002
H150: -0.029
H151: -0.029
H152: 0.070
H153: 0.070
H154: 0.070
H155: 0.111
H156: 0.080
H157: -0.008
H158: 0.007
H159: -0.017
H16: -0.017
H160: -0.017
H161: 0.002
H162: 0.002
H163: -0.016
H164: -0.016
H165: -0.026
H166: -0.026
H167: 0.003
H168: 0.003
H169: -0.005
H17: -0.017
H170: -0.005
H171: -0.031
H172: -0.031
H173: 0.070
H174: 0.070
H175: 0.070
H176: 0.170
H177: 0.158
H178: 0.190
H179: 0.203
H18: -0.008
H180: 0.011
H181: 0.011
H182: -0.006
H183: -0.006
H184: 0.070
H185: 0.070
H186: 0.070
H187: -0.031
H188: -0.031
H189: -0.005
H19: 0.007
H190: -0.005
H191: 0.003
H192: 0.003
H193: -0.026
H194: -0.026
H195: -0.016
H196: -0.016
H197: 0.002
H198: 0.002
H199: -0.017
H2: 0.070
H20: 0.111
H200: -0.017
H201: -0.008
H202: 0.007
H203: 0.111
H204: 0.080
H205: 0.061
H206: 0.034
H207: 0.034
H208: 0.007
H209: 0.011
H21: 0.080
H210: -0.020
H211: -0.018
H212: -0.017
H213: -0.017
H214: 0.007
H215: 0.002
H216: -0.003
H217: -0.008
H218: -0.024
H219: -0.026
H22: 0.061
H220: 0.070
H221: 0.070
H222: 0.070
H223: 0.122
H224: 0.120
H225: 0.170
H226: 0.155
H227: 0.155
H228: 0.153
H229: 0.061
H23: 0.034
H230: 0.034
H231: 0.034
H232: 0.007
H233: 0.011
H234: -0.020
H235: -0.018
H236: -0.017
H237: -0.017
H238: 0.007
H239: 0.002
H24: 0.034
H240: -0.003
H241: -0.008
H242: -0.024
H243: -0.026
H244: 0.070
H245: 0.070
H246: 0.070
H247: 0.111
H248: 0.080
H249: -0.008
H25: 0.020
H250: 0.007
H251: -0.017
H252: -0.017
H253: 0.002
H254: 0.002
H255: -0.016
H256: -0.016
H257: -0.026
H258: -0.026
H259: 0.003
H26: 0.013
H260: 0.003
H261: -0.005
H262: -0.005
H263: -0.031
H264: -0.031
H265: 0.070
H266: 0.070
H267: 0.070
H268: 0.170
H269: 0.158
H27: -0.014
H270: 0.190
H271: 0.095
H272: 0.095
H273: 0.095
H274: 0.235
H275: 0.070
H276: 0.070
H277: 0.070
H278: -0.031
H279: -0.031
H28: -0.014
H280: -0.005
H281: -0.005
H282: 0.003
H283: 0.003
H284: -0.026
H285: -0.026
H286: -0.016
H287: -0.016
H288: 0.002
H289: 0.002
H29: -0.024
H290: -0.017
H291: -0.017
H292: -0.009
H293: 0.007
H294: 0.111
H295: 0.080
H296: 0.061
H297: 0.034
H298: 0.034
H299: -0.009
H3: 0.070
H30: -0.023
H300: -0.026
H301: -0.007
H302: -0.014
H303: -0.011
H304: -0.007
H305: -0.005
H306: -0.002
H307: -0.003
H308: -0.004
H309: -0.027
H31: 0.003
H310: -0.029
H311: 0.067
H312: 0.067
H313: 0.067
H314: 0.122
H315: 0.120
H316: 0.170
H317: 0.152
H318: 0.155
H319: 0.153
H32: 0.003
H320: 0.061
H321: 0.111
H322: 0.080
H323: 0.006
H324: 0.017
H325: -0.014
H326: -0.014
H327: -0.024
H328: -0.023
H329: 0.003
H33: -0.004
H330: 0.003
H331: -0.004
H332: -0.003
H333: -0.029
H334: -0.029
H335: 0.070
H336: 0.070
H337: 0.070
H338: 0.034
H339: 0.034
H34: -0.003
H340: -0.006
H341: -0.006
H342: -0.017
H343: -0.017
H344: 0.002
H345: 0.002
H346: -0.016
H347: -0.016
H348: -0.026
H349: -0.026
H35: -0.029
H350: 0.003
H351: 0.003
H352: -0.005
H353: -0.005
H354: -0.031
H355: -0.031
H356: 0.070
H357: 0.070
H358: 0.070
H359: 0.170
H36: -0.029
H360: 0.158
H361: 0.190
H362: 0.193
H363: -0.002
H364: -0.002
H365: 0.001
H366: 0.001
H367: 0.008
H368: 0.008
H369: -0.012
H37: 0.070
H370: -0.012
H38: 0.070
H39: 0.070
H4: -0.031
H40: 0.122
H41: 0.120
H42: 0.170
H43: 0.155
H44: 0.155
H45: 0.153
H46: 0.061
H47: 0.034
H48: 0.034
H49: 0.020
H5: -0.031
H50: 0.013
H51: -0.014
H52: -0.014
H53: -0.024
H54: -0.023
H55: 0.003
H56: 0.003
H57: -0.004
H58: -0.003
H59: -0.029
H6: -0.005
H60: -0.029
H61: 0.070
H62: 0.070
H63: 0.070
H64: 0.111
H65: 0.080
H66: -0.008
H67: 0.007
H68: -0.017
H69: -0.017
H7: -0.005
H70: 0.002
H71: 0.002
H72: -0.016
H73: -0.016
H74: -0.026
H75: -0.026
H76: 0.003
H77: 0.003
H78: -0.005
H79: -0.005
H8: 0.003
H80: -0.031
H81: -0.031
H82: 0.070
H83: 0.070
H84: 0.070
H85: 0.170
H86: 0.158
H87: 0.190
H88: 0.203
H89: 0.070
H9: 0.003
H90: 0.070
H91: 0.070
H92: -0.031
H93: -0.031
H94: -0.005
H95: -0.005
H96: 0.003
H97: 0.003
H98: -0.026
H99: -0.026
N1: -0.393
N2: -0.124
N3: -0.393
N4: -0.124
N5: -0.393
N6: -0.124
N7: -0.393
N8: -0.124
O1: -0.585
O2: -0.560
O3: -0.585
O4: -0.560
O5: -0.585
O6: -0.560
O7: -0.585
O8: -0.560
S1: -0.018
S10: -0.058
S11: -0.058
S12: -0.010
S13: -0.018
S14: -0.061
S15: -0.058
S16: -0.010
S2: -0.081
S3: -0.058
S4: -0.010
S5: 0.006
S6: -0.081
S7: -0.058
S8: -0.010
S9: -0.018Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
