# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 01:42:10 2020
#   Inital geometry file: a 281 line input string
#   Ligand name: methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N2C=CN(Cc3cccc(C)n3)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 GGX  GGX  'methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate'  ligand  119  60  .  2021-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GGX
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 GGX  N1    N  NR5   0  -0.523    4.8711   1.7701  -1.2186
 GGX  C2    C  CH1   0  -0.189    3.5803   2.2328  -0.7598
 GGX  C3    C  C     0   0.601    2.6259   1.0433  -0.6425
 GGX  N4    N  NH1   0  -0.648    1.9899   0.9541   0.5415
 GGX  C5    C  CH1   0  -0.094    1.2440  -0.2128   0.9685
 GGX  C6    C  CH1   0   0.031   -0.2192   0.1272   1.2699
 GGX  C7    C  CH2   0  -0.497   -0.9484   0.6049   0.0201
 GGX  C8    C  CH1   0  -0.058   -2.4488   0.8019   0.2221
 GGX  C9    C  CT    0  -0.093    2.9997   3.4217  -1.5767
 GGX  O10   O  O     0  -0.470    2.4587   0.2538  -1.5560
 GGX  C11   C  CH2   0  -0.531    1.9584  -0.8705   2.1585
 GGX  C12   C  CH3   0  -0.651    2.6647   3.0702  -3.0256
 GGX  C13   C  CH3   0  -0.667    1.7291   3.9083  -0.8749
 GGX  C14   C  CR16  0  -0.316    4.4214  -0.3765   1.9816
 GGX  C15   C  CR16  0  -0.234    5.6970  -0.6800   1.5269
 GGX  C16   C  CR16  0  -0.271    5.9335  -1.8824   0.8752
 GGX  C17   C  CR16  0  -0.239    4.8891  -2.7788   0.6887
 GGX  C18   C  CR16  0  -0.305    3.6133  -2.4641   1.1353
 GGX  C19   C  CR6   0   0.148    3.3605  -1.2565   1.7825
 GGX  C20   C  CR5   0   0.743    6.0333   2.0634  -0.5424
 GGX  N21   N  NR5   0  -0.505    7.0320   1.5105  -1.2938
 GGX  C22   C  CR15  0  -0.109    6.4963   0.8751  -2.4024
 GGX  C23   C  CR15  0  -0.095    5.1664   1.0349  -2.3595
 GGX  C24   C  CH2   0  -0.404    8.4400   1.6009  -0.9819
 GGX  C25   C  CR6   0   0.261    8.9954   0.3013  -0.4552
 GGX  C26   C  CH2   0  -0.534   -3.1082   1.4000  -1.0360
 GGX  O27   O  O     0  -0.546    6.1496   2.7001   0.4992
 GGX  N28   N  NH1   0  -0.641   -3.1294  -0.4041   0.6727
 GGX  C29   C  CR6   0   0.139   -4.5961   1.4993  -0.8751
 GGX  C30   C  C     0   0.574   -3.2657  -1.5270  -0.0469
 GGX  O31   O  O     0  -0.486   -2.6933  -1.7269  -1.1096
 GGX  C32   C  CH1   0  -0.167   -4.2269  -2.5650   0.5377
 GGX  N33   N  NH1   0  -0.657   -5.0878  -2.9991  -0.5350
 GGX  C34   C  C     0   0.761   -6.4316  -2.9247  -0.4944
 GGX  O35   O  O2    0  -0.482   -6.9516  -3.2868  -1.6729
 GGX  C36   C  CH3   0  -0.417   -8.3701  -3.3339  -1.7686
 GGX  C37   C  CT    0  -0.087   -3.5081  -3.7427   1.2479
 GGX  C38   C  CH3   0  -0.666   -2.5668  -3.1934   2.3213
 GGX  C39   C  CH3   0  -0.645   -4.5713  -4.6095   1.9260
 GGX  C40   C  CH3   0  -0.648   -2.7069  -4.6088   0.2745
 GGX  O41   O  O     0  -0.510   -7.0979  -2.5867   0.4624
 GGX  C42   C  CR16  0  -0.293   -5.1664   2.5099  -0.1028
 GGX  C43   C  CR16  0  -0.274   -6.5302   2.5438   0.1366
 GGX  C44   C  CR6   0   0.062   -7.3658   1.5503  -0.3736
 GGX  C45   C  CR16  0  -0.283   -6.8020   0.5561  -1.1700
 GGX  C46   C  CR16  0  -0.301   -5.4398   0.5374  -1.4222
 GGX  N47   N  N     0  -0.438    8.9481   0.1177   0.8596
 GGX  C48   C  CR6   0   0.225    9.4016  -1.0212   1.3786
 GGX  C49   C  CR16  0  -0.327    9.9314  -2.0305   0.5774
 GGX  C50   C  CR16  0  -0.148    9.9865  -1.8402  -0.7926
 GGX  C51   C  CR16  0  -0.340    9.5136  -0.6505  -1.3241
 GGX  C52   C  CH3   0  -0.719    9.2858  -1.1874   2.8624
 GGX  C53   C  CH3   0  -0.647    4.0318   4.5523  -1.5708
 GGX  O54   O  OH1   0  -0.663   -0.3447   1.0356   2.3427
 GGX  C55   C  CR6   0   0.209   -8.8108   1.5537  -0.0693
 GGX  N56   N  N     0  -0.424   -9.4053   2.7403   0.0489
 GGX  C57   C  CR16  0  -0.077  -10.7031   2.7770   0.3195
 GGX  C58   C  CR16  0  -0.326  -11.4841   1.6433   0.4872
 GGX  C59   C  CR16  0  -0.153  -10.8640   0.4069   0.3870
 GGX  C60   C  CR16  0  -0.345   -9.5082   0.3582   0.1105
 GGX  H2    H  HCH1  0   0.275    3.7669   2.6235   0.2440
 GGX  HN4   H  HNH1  0   0.396    2.2605   1.6062   1.2612
 GGX  H5    H  HCH1  0   0.267    1.2485  -0.9186   0.1366
 GGX  H6    H  HCH1  0   0.241   -0.6902  -0.7995   1.6124
 GGX  H7    H  HCH2  0   0.247   -0.5233   1.5602  -0.3074
 GGX  H7A   H  HCH2  0   0.252   -0.7763  -0.1036  -0.7910
 GGX  H8    H  HCH1  0   0.265   -2.5941   1.5178   1.0332
 GGX  H11   H  HCH2  0   0.256    1.9613  -0.1873   3.0118
 GGX  H11A  H  HCH2  0   0.254    1.3854  -1.7514   2.4594
 GGX  H12   H  HCH3  0   0.235    1.9018   2.2968  -3.1048
 GGX  H12A  H  HCH3  0   0.232    2.2836   3.9595  -3.5315
 GGX  H12B  H  HCH3  0   0.231    3.5421   2.7399  -3.5828
 GGX  H13   H  HCH3  0   0.231    1.9123   4.1503   0.1743
 GGX  H13A  H  HCH3  0   0.242    1.3603   4.8116  -1.3632
 GGX  H13B  H  HCH3  0   0.238    0.9255   3.1708  -0.9124
 GGX  H15   H  HCR6  0   0.257    6.5048   0.0263   1.6690
 GGX  H16   H  HCR6  0   0.245    6.9269  -2.1227   0.5175
 GGX  H17   H  HCR6  0   0.248    5.0673  -3.7225   0.1886
 GGX  H18   H  HCR6  0   0.242    2.8008  -3.1638   0.9728
 GGX  H22   H  HCR5  0   0.292    7.1078   0.3662  -3.1274
 GGX  H23   H  HCR5  0   0.299    4.4121   0.6782  -3.0341
 GGX  H24   H  HCH2  0   0.279    8.9756   1.9014  -1.8839
 GGX  H24A  H  HCH2  0   0.281    8.5700   2.3851  -0.2383
 GGX  H26   H  HCH2  0   0.258   -2.6728   2.3896  -1.1964
 GGX  H26A  H  HCH2  0   0.256   -2.8583   0.7987  -1.9112
 GGX  HN28  H  HNH1  0   0.403   -3.7045  -0.3103   1.4933
 GGX  H32   H  HCH1  0   0.274   -4.8602  -2.0806   1.2837
 GGX  HN33  H  HNH1  0   0.399   -4.6512  -3.2576  -1.4065
 GGX  H36   H  HCH3  0   0.225   -8.8235  -2.3578  -1.5939
 GGX  H36A  H  HCH3  0   0.252   -8.5892  -3.6457  -2.7858
 GGX  H36B  H  HCH3  0   0.238   -8.7990  -4.0550  -1.0729
 GGX  H38   H  HCH3  0   0.231   -3.0832  -2.5372   3.0258
 GGX  H38A  H  HCH3  0   0.240   -2.1363  -4.0173   2.8922
 GGX  H38B  H  HCH3  0   0.233   -1.7341  -2.6317   1.8938
 GGX  H39   H  HCH3  0   0.232   -5.2245  -5.0965   1.2010
 GGX  H39A  H  HCH3  0   0.232   -4.0917  -5.3962   2.5118
 GGX  H39B  H  HCH3  0   0.227   -5.1952  -4.0236   2.6040
 GGX  H40   H  HCH3  0   0.234   -1.8900  -4.0600  -0.1928
 GGX  H40A  H  HCH3  0   0.230   -2.2728  -5.4526   0.8139
 GGX  H40B  H  HCH3  0   0.225   -3.3354  -5.0234  -0.5154
 GGX  H42   H  HCR6  0   0.248   -4.5347   3.2781   0.3287
 GGX  H43   H  HCR6  0   0.249   -6.9504   3.3364   0.7419
 GGX  H45   H  HCR6  0   0.244   -7.4315  -0.2004  -1.6209
 GGX  H46   H  HCR6  0   0.248   -5.0260  -0.2424  -2.0498
 GGX  H49   H  HCR6  0   0.266   10.2971  -2.9448   1.0255
 GGX  H50   H  HCR6  0   0.273   10.3992  -2.6054  -1.4370
 GGX  H51   H  HCR6  0   0.266    9.5545  -0.4609  -2.3890
 GGX  H52   H  HCH3  0   0.252    8.2645  -1.4672   3.1309
 GGX  H52A  H  HCH3  0   0.246    9.9484  -1.9674   3.2335
 GGX  H52B  H  HCH3  0   0.251    9.5140  -0.2564   3.3794
 GGX  H53   H  HCH3  0   0.232    4.9345   4.2775  -2.1181
 GGX  H53A  H  HCH3  0   0.236    3.6162   5.4382  -2.0536
 GGX  H53B  H  HCH3  0   0.230    4.3256   4.8292  -0.5573
 GGX  HO54  H  HOH1  0   0.441   -0.1081   1.9158   2.0309
 GGX  H57   H  HCR6  0   0.262  -11.1477   3.7626   0.4059
 GGX  H58   H  HCR6  0   0.271  -12.5403   1.7320   0.6993
 GGX  H59   H  HCR6  0   0.274  -11.4248  -0.5069   0.5345
 GGX  H60   H  HCR6  0   0.266   -8.9892  -0.5909   0.0717
 GGX  H14   H  HCR6  0   0.239    4.2498   0.5650   2.4911

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 GGX  N1   C2    single    1.446  0.020  1.446
 GGX  N1   C20   single    1.376  0.020  1.376
 GGX  N1   C23   single    1.389  0.020  1.389
 GGX  C2   C3    single    1.530  0.020  1.530
 GGX  C2   C9    single    1.555  0.020  1.555
 GGX  C3   N4    single    1.347  0.020  1.347
 GGX  C3   O10   double    1.219  0.020  1.219
 GGX  N4   C5    single    1.449  0.020  1.449
 GGX  C5   C6    single    1.532  0.020  1.532
 GGX  C5   C11   single    1.536  0.020  1.536
 GGX  C6   C7    single    1.524  0.020  1.524
 GGX  C6   O54   single    1.411  0.020  1.411
 GGX  C7   C8    single    1.527  0.020  1.527
 GGX  C8   C26   single    1.541  0.020  1.541
 GGX  C8   N28   single    1.456  0.020  1.456
 GGX  C9   C12   single    1.528  0.020  1.528
 GGX  C9   C13   single    1.531  0.020  1.531
 GGX  C9   C53   single    1.531  0.020  1.531
 GGX  C11  C19   single    1.502  0.020  1.502
 GGX  C14  C15   aromatic  1.388  0.020  1.388
 GGX  C14  C19   aromatic  1.393  0.020  1.393
 GGX  C15  C16   aromatic  1.388  0.020  1.388
 GGX  C16  C17   aromatic  1.389  0.020  1.389
 GGX  C17  C18   aromatic  1.388  0.020  1.388
 GGX  C18  C19   aromatic  1.393  0.020  1.393
 GGX  C20  N21   single    1.367  0.020  1.367
 GGX  C20  O27   double    1.226  0.020  1.226
 GGX  N21  C22   single    1.386  0.020  1.386
 GGX  N21  C24   single    1.445  0.020  1.445
 GGX  C22  C23   double    1.340  0.020  1.340
 GGX  C24  C25   single    1.508  0.020  1.508
 GGX  C25  N47   aromatic  1.328  0.020  1.328
 GGX  C25  C51   aromatic  1.389  0.020  1.389
 GGX  C26  C29   single    1.500  0.020  1.500
 GGX  N28  C30   single    1.341  0.020  1.341
 GGX  C29  C42   aromatic  1.394  0.020  1.394
 GGX  C29  C46   aromatic  1.392  0.020  1.392
 GGX  C30  O31   double    1.223  0.020  1.223
 GGX  C30  C32   single    1.531  0.020  1.531
 GGX  C32  N33   single    1.442  0.020  1.442
 GGX  C32  C37   single    1.552  0.020  1.552
 GGX  N33  C34   single    1.346  0.020  1.346
 GGX  C34  O35   single    1.338  0.020  1.338
 GGX  C34  O41   double    1.214  0.020  1.214
 GGX  O35  C36   single    1.422  0.020  1.422
 GGX  C37  C38   single    1.530  0.020  1.530
 GGX  C37  C39   single    1.530  0.020  1.530
 GGX  C37  C40   single    1.530  0.020  1.530
 GGX  C42  C43   aromatic  1.385  0.020  1.385
 GGX  C43  C44   aromatic  1.395  0.020  1.395
 GGX  C44  C45   aromatic  1.393  0.020  1.393
 GGX  C44  C55   single    1.477  0.020  1.477
 GGX  C45  C46   aromatic  1.385  0.020  1.385
 GGX  N47  C48   aromatic  1.331  0.020  1.331
 GGX  C48  C49   aromatic  1.393  0.020  1.393
 GGX  C48  C52   single    1.498  0.020  1.498
 GGX  C49  C50   aromatic  1.384  0.020  1.384
 GGX  C50  C51   aromatic  1.386  0.020  1.386
 GGX  C55  N56   aromatic  1.332  0.020  1.332
 GGX  C55  C60   aromatic  1.396  0.020  1.396
 GGX  N56  C57   aromatic  1.326  0.020  1.326
 GGX  C57  C58   aromatic  1.387  0.020  1.387
 GGX  C58  C59   aromatic  1.387  0.020  1.387
 GGX  C59  C60   aromatic  1.385  0.020  1.385
 GGX  C2   H2    single    0.970  0.020  1.090
 GGX  N4   HN4   single    0.860  0.020  1.020
 GGX  C5   H5    single    0.970  0.020  1.090
 GGX  C6   H6    single    0.970  0.020  1.090
 GGX  C7   H7    single    0.970  0.020  1.090
 GGX  C7   H7A   single    0.970  0.020  1.090
 GGX  C8   H8    single    0.970  0.020  1.090
 GGX  C11  H11   single    0.970  0.020  1.090
 GGX  C11  H11A  single    0.970  0.020  1.090
 GGX  C12  H12   single    0.970  0.020  1.090
 GGX  C12  H12A  single    0.970  0.020  1.090
 GGX  C12  H12B  single    0.970  0.020  1.090
 GGX  C13  H13   single    0.970  0.020  1.090
 GGX  C13  H13A  single    0.970  0.020  1.090
 GGX  C13  H13B  single    0.970  0.020  1.090
 GGX  C14  H14   single    0.930  0.020  1.080
 GGX  C15  H15   single    0.930  0.020  1.080
 GGX  C16  H16   single    0.930  0.020  1.080
 GGX  C17  H17   single    0.930  0.020  1.080
 GGX  C18  H18   single    0.930  0.020  1.080
 GGX  C22  H22   single    0.930  0.020  1.080
 GGX  C23  H23   single    0.930  0.020  1.080
 GGX  C24  H24   single    0.970  0.020  1.090
 GGX  C24  H24A  single    0.970  0.020  1.090
 GGX  C26  H26   single    0.970  0.020  1.090
 GGX  C26  H26A  single    0.970  0.020  1.090
 GGX  N28  HN28  single    0.860  0.020  1.020
 GGX  C32  H32   single    0.970  0.020  1.090
 GGX  N33  HN33  single    0.860  0.020  1.020
 GGX  C36  H36   single    0.970  0.020  1.090
 GGX  C36  H36A  single    0.970  0.020  1.090
 GGX  C36  H36B  single    0.970  0.020  1.090
 GGX  C38  H38   single    0.970  0.020  1.090
 GGX  C38  H38A  single    0.970  0.020  1.090
 GGX  C38  H38B  single    0.970  0.020  1.090
 GGX  C39  H39   single    0.970  0.020  1.090
 GGX  C39  H39A  single    0.970  0.020  1.090
 GGX  C39  H39B  single    0.970  0.020  1.090
 GGX  C40  H40   single    0.970  0.020  1.090
 GGX  C40  H40A  single    0.970  0.020  1.090
 GGX  C40  H40B  single    0.970  0.020  1.090
 GGX  C42  H42   single    0.930  0.020  1.080
 GGX  C43  H43   single    0.930  0.020  1.080
 GGX  C45  H45   single    0.930  0.020  1.080
 GGX  C46  H46   single    0.930  0.020  1.080
 GGX  C49  H49   single    0.930  0.020  1.080
 GGX  C50  H50   single    0.930  0.020  1.080
 GGX  C51  H51   single    0.930  0.020  1.080
 GGX  C52  H52   single    0.970  0.020  1.090
 GGX  C52  H52A  single    0.970  0.020  1.090
 GGX  C52  H52B  single    0.970  0.020  1.090
 GGX  C53  H53   single    0.970  0.020  1.090
 GGX  C53  H53A  single    0.970  0.020  1.090
 GGX  C53  H53B  single    0.970  0.020  1.090
 GGX  O54  HO54  single    0.850  0.020  0.980
 GGX  C57  H57   single    0.930  0.020  1.080
 GGX  C58  H58   single    0.930  0.020  1.080
 GGX  C59  H59   single    0.930  0.020  1.080
 GGX  C60  H60   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 GGX  C23   N1   C20   109.69  3.000
 GGX  C23   N1   C2    128.30  3.000
 GGX  C20   N1   C2    121.99  3.000
 GGX  H2    C2   C9    105.83  3.000
 GGX  H2    C2   C3    108.31  3.000
 GGX  C9    C2   C3    113.69  3.000
 GGX  H2    C2   N1    104.68  3.000
 GGX  C9    C2   N1    114.29  3.000
 GGX  C3    C2   N1    109.42  3.000
 GGX  O10   C3   N4    123.44  3.000
 GGX  O10   C3   C2    122.13  3.000
 GGX  N4    C3   C2    114.43  3.000
 GGX  HN4   N4   C5    116.66  3.000
 GGX  HN4   N4   C3    117.25  3.000
 GGX  C5    N4   C3    123.73  3.000
 GGX  H5    C5   C11   108.17  3.000
 GGX  H5    C5   C6    107.31  3.000
 GGX  C11   C5   C6    112.76  3.000
 GGX  H5    C5   N4    107.11  3.000
 GGX  C11   C5   N4    109.49  3.000
 GGX  C6    C5   N4    111.76  3.000
 GGX  H6    C6   O54   105.59  3.000
 GGX  H6    C6   C7    108.43  3.000
 GGX  O54   C6   C7    112.28  3.000
 GGX  H6    C6   C5    106.54  3.000
 GGX  O54   C6   C5    112.17  3.000
 GGX  C7    C6   C5    111.42  3.000
 GGX  H7A   C7   H7    106.43  3.000
 GGX  H7A   C7   C8    109.71  3.000
 GGX  H7    C7   C8    107.96  3.000
 GGX  H7A   C7   C6    109.32  3.000
 GGX  H7    C7   C6    109.44  3.000
 GGX  C8    C7   C6    113.72  3.000
 GGX  H8    C8   N28   104.54  3.000
 GGX  H8    C8   C26   107.16  3.000
 GGX  N28   C8   C26   111.96  3.000
 GGX  H8    C8   C7    108.29  3.000
 GGX  N28   C8   C7    113.17  3.000
 GGX  C26   C8   C7    111.26  3.000
 GGX  C53   C9   C13   108.85  3.000
 GGX  C53   C9   C12   108.75  3.000
 GGX  C13   C9   C12   109.02  3.000
 GGX  C53   C9   C2    108.11  3.000
 GGX  C13   C9   C2    108.19  3.000
 GGX  C12   C9   C2    113.84  3.000
 GGX  H11A  C11  H11   106.87  3.000
 GGX  H11A  C11  C19   110.56  3.000
 GGX  H11   C11  C19   110.70  3.000
 GGX  H11A  C11  C5    108.33  3.000
 GGX  H11   C11  C5    109.78  3.000
 GGX  C19   C11  C5    110.51  3.000
 GGX  H12B  C12  H12A  106.90  3.000
 GGX  H12B  C12  H12   108.14  3.000
 GGX  H12A  C12  H12   107.47  3.000
 GGX  H12B  C12  C9    112.19  3.000
 GGX  H12A  C12  C9    109.18  3.000
 GGX  H12   C12  C9    112.69  3.000
 GGX  H13B  C13  H13A  107.17  3.000
 GGX  H13B  C13  H13   107.83  3.000
 GGX  H13A  C13  H13   107.65  3.000
 GGX  H13B  C13  C9    112.37  3.000
 GGX  H13A  C13  C9    109.79  3.000
 GGX  H13   C13  C9    111.81  3.000
 GGX  H14   C14  C19   119.69  3.000
 GGX  H14   C14  C15   119.30  3.000
 GGX  C19   C14  C15   121.01  3.000
 GGX  H15   C15  C16   119.98  3.000
 GGX  H15   C15  C14   120.02  3.000
 GGX  C16   C15  C14   120.00  3.000
 GGX  H16   C16  C17   120.14  3.000
 GGX  H16   C16  C15   120.25  3.000
 GGX  C17   C16  C15   119.61  3.000
 GGX  H17   C17  C18   119.83  3.000
 GGX  H17   C17  C16   120.06  3.000
 GGX  C18   C17  C16   120.11  3.000
 GGX  H18   C18  C19   119.53  3.000
 GGX  H18   C18  C17   119.61  3.000
 GGX  C19   C18  C17   120.85  3.000
 GGX  C18   C19  C14   118.42  3.000
 GGX  C18   C19  C11   120.56  3.000
 GGX  C14   C19  C11   120.86  3.000
 GGX  O27   C20  N21   127.43  3.000
 GGX  O27   C20  N1    127.45  3.000
 GGX  N21   C20  N1    105.11  3.000
 GGX  C24   N21  C22   125.32  3.000
 GGX  C24   N21  C20   124.61  3.000
 GGX  C22   N21  C20   110.05  3.000
 GGX  H22   C22  C23   129.93  3.000
 GGX  H22   C22  N21   122.41  3.000
 GGX  C23   C22  N21   107.66  3.000
 GGX  H23   C23  C22   129.63  3.000
 GGX  H23   C23  N1    122.88  3.000
 GGX  C22   C23  N1    107.48  3.000
 GGX  H24A  C24  H24   107.92  3.000
 GGX  H24A  C24  C25   109.77  3.000
 GGX  H24   C24  C25   110.20  3.000
 GGX  H24A  C24  N21   107.99  3.000
 GGX  H24   C24  N21   108.48  3.000
 GGX  C25   C24  N21   112.35  3.000
 GGX  C51   C25  N47   122.53  3.000
 GGX  C51   C25  C24   120.62  3.000
 GGX  N47   C25  C24   116.85  3.000
 GGX  H26A  C26  H26   106.87  3.000
 GGX  H26A  C26  C29   110.48  3.000
 GGX  H26   C26  C29   110.55  3.000
 GGX  H26A  C26  C8    110.06  3.000
 GGX  H26   C26  C8    107.50  3.000
 GGX  C29   C26  C8    111.26  3.000
 GGX  HN28  N28  C30   117.23  3.000
 GGX  HN28  N28  C8    116.24  3.000
 GGX  C30   N28  C8    125.11  3.000
 GGX  C46   C29  C42   118.09  3.000
 GGX  C46   C29  C26   120.90  3.000
 GGX  C42   C29  C26   120.89  3.000
 GGX  C32   C30  O31   120.97  3.000
 GGX  C32   C30  N28   115.27  3.000
 GGX  O31   C30  N28   123.75  3.000
 GGX  H32   C32  C37   107.02  3.000
 GGX  H32   C32  N33   107.19  3.000
 GGX  C37   C32  N33   112.86  3.000
 GGX  H32   C32  C30   108.92  3.000
 GGX  C37   C32  C30   113.49  3.000
 GGX  N33   C32  C30   107.15  3.000
 GGX  HN33  N33  C34   118.18  3.000
 GGX  HN33  N33  C32   117.48  3.000
 GGX  C34   N33  C32   123.83  3.000
 GGX  O41   C34  O35   123.79  3.000
 GGX  O41   C34  N33   125.94  3.000
 GGX  O35   C34  N33   110.27  3.000
 GGX  C36   O35  C34   117.12  3.000
 GGX  H36B  C36  H36A  109.17  3.000
 GGX  H36B  C36  H36   109.05  3.000
 GGX  H36A  C36  H36   108.85  3.000
 GGX  H36B  C36  O35   111.80  3.000
 GGX  H36A  C36  O35   105.89  3.000
 GGX  H36   C36  O35   111.98  3.000
 GGX  C40   C37  C39   108.98  3.000
 GGX  C40   C37  C38   109.12  3.000
 GGX  C39   C37  C38   108.66  3.000
 GGX  C40   C37  C32   112.40  3.000
 GGX  C39   C37  C32   108.11  3.000
 GGX  C38   C37  C32   109.49  3.000
 GGX  H38B  C38  H38A  107.01  3.000
 GGX  H38B  C38  H38   107.70  3.000
 GGX  H38A  C38  H38   107.62  3.000
 GGX  H38B  C38  C37   112.30  3.000
 GGX  H38A  C38  C37   109.81  3.000
 GGX  H38   C38  C37   112.17  3.000
 GGX  H39B  C39  H39A  107.73  3.000
 GGX  H39B  C39  H39   108.07  3.000
 GGX  H39A  C39  H39   107.34  3.000
 GGX  H39B  C39  C37   111.61  3.000
 GGX  H39A  C39  C37   109.92  3.000
 GGX  H39   C39  C37   111.99  3.000
 GGX  H40B  C40  H40A  107.04  3.000
 GGX  H40B  C40  H40   108.23  3.000
 GGX  H40A  C40  H40   107.65  3.000
 GGX  H40B  C40  C37   111.97  3.000
 GGX  H40A  C40  C37   109.36  3.000
 GGX  H40   C40  C37   112.36  3.000
 GGX  H42   C42  C43   119.18  3.000
 GGX  H42   C42  C29   119.72  3.000
 GGX  C43   C42  C29   121.09  3.000
 GGX  H43   C43  C44   119.58  3.000
 GGX  H43   C43  C42   119.80  3.000
 GGX  C44   C43  C42   120.61  3.000
 GGX  C55   C44  C45   121.03  3.000
 GGX  C55   C44  C43   120.61  3.000
 GGX  C45   C44  C43   118.36  3.000
 GGX  H45   C45  C46   119.11  3.000
 GGX  H45   C45  C44   120.10  3.000
 GGX  C46   C45  C44   120.77  3.000
 GGX  H46   C46  C45   119.39  3.000
 GGX  H46   C46  C29   119.60  3.000
 GGX  C45   C46  C29   121.01  3.000
 GGX  C48   N47  C25   119.47  3.000
 GGX  C52   C48  C49   121.25  3.000
 GGX  C52   C48  N47   117.06  3.000
 GGX  C49   C48  N47   121.68  3.000
 GGX  H49   C49  C50   120.84  3.000
 GGX  H49   C49  C48   120.17  3.000
 GGX  C50   C49  C48   118.99  3.000
 GGX  H50   C50  C51   120.57  3.000
 GGX  H50   C50  C49   120.48  3.000
 GGX  C51   C50  C49   118.94  3.000
 GGX  H51   C51  C50   120.98  3.000
 GGX  H51   C51  C25   120.63  3.000
 GGX  C50   C51  C25   118.39  3.000
 GGX  H52B  C52  H52A  108.85  3.000
 GGX  H52B  C52  H52   107.34  3.000
 GGX  H52A  C52  H52   107.57  3.000
 GGX  H52B  C52  C48   111.05  3.000
 GGX  H52A  C52  C48   111.73  3.000
 GGX  H52   C52  C48   110.14  3.000
 GGX  H53B  C53  H53A  107.91  3.000
 GGX  H53B  C53  H53   107.89  3.000
 GGX  H53A  C53  H53   107.32  3.000
 GGX  H53B  C53  C9    111.88  3.000
 GGX  H53A  C53  C9    109.94  3.000
 GGX  H53   C53  C9    111.71  3.000
 GGX  HO54  O54  C6    108.68  3.000
 GGX  C60   C55  N56   121.90  3.000
 GGX  C60   C55  C44   120.90  3.000
 GGX  N56   C55  C44   117.19  3.000
 GGX  C57   N56  C55   118.64  3.000
 GGX  H57   C57  C58   120.15  3.000
 GGX  H57   C57  N56   116.27  3.000
 GGX  C58   C57  N56   123.58  3.000
 GGX  H58   C58  C59   121.61  3.000
 GGX  H58   C58  C57   120.46  3.000
 GGX  C59   C58  C57   117.92  3.000
 GGX  H59   C59  C60   120.33  3.000
 GGX  H59   C59  C58   120.75  3.000
 GGX  C60   C59  C58   118.92  3.000
 GGX  H60   C60  C59   120.50  3.000
 GGX  H60   C60  C55   120.46  3.000
 GGX  C59   C60  C55   119.01  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 GGX  CONST_01  C17   C16  C15  C14    0.00   0.0  0
 GGX  CONST_02  C17   C18  C19  C14    0.00   0.0  0
 GGX  CONST_03  C18   C19  C14  C15    0.00   0.0  0
 GGX  CONST_04  C18   C17  C16  C15    0.00   0.0  0
 GGX  CONST_05  C19   C14  C15  C16    0.00   0.0  0
 GGX  CONST_06  C19   C18  C17  C16    0.00   0.0  0
 GGX  CONST_07  C49   C48  N47  C25    0.00   0.0  0
 GGX  CONST_08  C49   C50  C51  C25    0.00   0.0  0
 GGX  CONST_09  C44   C43  C42  C29    0.00   0.0  0
 GGX  CONST_10  C44   C45  C46  C29    0.00   0.0  0
 GGX  CONST_11  C45   C46  C29  C42    0.00   0.0  0
 GGX  CONST_12  C45   C44  C43  C42    0.00   0.0  0
 GGX  CONST_13  C55   C44  C43  C42  180.00   0.0  0
 GGX  CONST_14  C46   C29  C42  C43    0.00   0.0  0
 GGX  CONST_15  C46   C45  C44  C43    0.00   0.0  0
 GGX  CONST_18  C57   N56  C55  C44  180.00   0.0  0
 GGX  CONST_19  C59   C60  C55  C44  180.00   0.0  0
 GGX  CONST_22  C55   C44  C45  C46  180.00   0.0  0
 GGX  CONST_23  C50   C51  C25  N47    0.00   0.0  0
 GGX  CONST_24  C50   C49  C48  N47    0.00   0.0  0
 GGX  CONST_25  C51   C25  N47  C48    0.00   0.0  0
 GGX  CONST_26  C51   C50  C49  C48    0.00   0.0  0
 GGX  CONST_27  C58   C57  N56  C55    0.00   0.0  0
 GGX  CONST_28  C58   C59  C60  C55    0.00   0.0  0
 GGX  CONST_29  C59   C60  C55  N56    0.00   0.0  0
 GGX  CONST_30  C59   C58  C57  N56    0.00   0.0  0
 GGX  CONST_31  C60   C55  N56  C57    0.00   0.0  0
 GGX  CONST_32  C60   C59  C58  C57    0.00   0.0  0
 GGX  CONST_33  C22   N21  C20  N1     0.00   0.0  0
 GGX  CONST_34  N21   C22  C23  N1     0.00   0.0  0
 GGX  CONST_35  C22   C23  N1   C20    0.00   0.0  0
 GGX  CONST_36  C23   C22  N21  C20    0.00   0.0  0
 GGX  CONST_37  C23   N1   C20  N21    0.00   0.0  0
 GGX  CONST_38  C15   C14  C19  C11  180.00   0.0  0
 GGX  CONST_39  C17   C18  C19  C11  180.00   0.0  0
 GGX  CONST_40  C48   N47  C25  C24  180.00   0.0  0
 GGX  CONST_41  C50   C51  C25  C24  180.00   0.0  0
 GGX  CONST_42  C52   C48  N47  C25  180.00   0.0  0
 GGX  CONST_43  C43   C42  C29  C26  180.00   0.0  0
 GGX  CONST_44  C45   C46  C29  C26  180.00   0.0  0
 GGX  CONST_45  C52   C48  C49  C50  180.00   0.0  0
 GGX  CONST_46  C24   N21  C20  N1   180.00   0.0  0
 GGX  CONST_47  N21   C20  N1   C2   180.00   0.0  0
 GGX  CONST_48  C22   C23  N1   C2   180.00   0.0  0
 GGX  CONST_49  O27   C20  N21  C22  180.00   0.0  0
 GGX  CONST_50  O27   C20  N1   C23  180.00   0.0  0
 GGX  CONST_51  C24   N21  C22  C23  180.00   0.0  0
 GGX  CONST_52  H16   C16  C15  C14  180.00   0.0  0
 GGX  CONST_53  H18   C18  C19  C14  180.00   0.0  0
 GGX  CONST_54  H17   C17  C16  C15  180.00   0.0  0
 GGX  CONST_55  H14   C14  C15  C16  180.00   0.0  0
 GGX  CONST_56  H15   C15  C16  C17  180.00   0.0  0
 GGX  CONST_57  H50   C50  C51  C25  180.00   0.0  0
 GGX  CONST_58  H43   C43  C42  C29  180.00   0.0  0
 GGX  CONST_59  H45   C45  C46  C29  180.00   0.0  0
 GGX  CONST_60  H46   C46  C29  C42  180.00   0.0  0
 GGX  CONST_61  H42   C42  C43  C44  180.00   0.0  0
 GGX  CONST_62  H60   C60  C55  C44    0.00   0.0  0
 GGX  CONST_63  H51   C51  C25  N47  180.00   0.0  0
 GGX  CONST_64  H49   C49  C48  N47  180.00   0.0  0
 GGX  CONST_65  H57   C57  N56  C55  180.00   0.0  0
 GGX  CONST_66  H59   C59  C60  C55  180.00   0.0  0
 GGX  CONST_67  H58   C58  C57  N56  180.00   0.0  0
 GGX  CONST_68  O27   C20  N1   C2     0.00   0.0  0
 GGX  CONST_69  O27   C20  N21  C24    0.00   0.0  0
 GGX  CONST_70  C5    N4   C3   C2   180.00   0.0  0
 GGX  CONST_71  O10   C3   N4   C5     0.00   0.0  0
 GGX  CONST_72  O31   C30  N28  C8     0.00   0.0  0
 GGX  CONST_73  C32   C30  N28  C8   180.00   0.0  0
 GGX  CONST_74  HN4   N4   C3   C2     0.00   0.0  0
 GGX  CONST_75  HN28  N28  C30  O31  180.00   0.0  0
 GGX  Var_01    C25   C24  N21  C20  105.99  30.0  3
 GGX  Var_02    N47   C25  C24  N21  -89.90  30.0  2
 GGX  Var_03    C14   C19  C11  C5    91.06  30.0  2
 GGX  Var_04    C42   C29  C26  C8    76.85  30.0  2
 GGX  Var_05    H52   C52  C48  N47   78.95  30.0  2
 GGX  Var_06    O35   C34  N33  C32  174.45  30.0  2
 GGX  Var_07    H12   C12  C9   C2    61.78  30.0  3
 GGX  Var_08    H13   C13  C9   C2    54.36  30.0  3
 GGX  Var_09    H53   C53  C9   C2    66.43  30.0  3
 GGX  Var_10    H38   C38  C37  C32   54.61  30.0  3
 GGX  Var_11    H39   C39  C37  C32   65.95  30.0  3
 GGX  Var_12    H40   C40  C37  C32   63.89  30.0  3
 GGX  Var_13    H36   C36  O35  C34   61.62  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GGX  chir_01  C2   N1   C3   C9   positiv
 GGX  chir_02  C5   N4   C6   C11  positiv
 GGX  chir_03  C6   O54  C5   C7   positiv
 GGX  chir_04  C8   N28  C26  C7   positiv
 GGX  chir_05  C32  N33  C37  C30  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 GGX  plan-1  N1    0.020
 GGX  plan-1  C2    0.020
 GGX  plan-1  C20   0.020
 GGX  plan-1  N21   0.020
 GGX  plan-1  C22   0.020
 GGX  plan-1  C23   0.020
 GGX  plan-1  C24   0.020
 GGX  plan-1  O27   0.020
 GGX  plan-1  H22   0.020
 GGX  plan-1  H23   0.020
 GGX  plan-2  N33   0.020
 GGX  plan-2  C34   0.020
 GGX  plan-2  O35   0.020
 GGX  plan-2  O41   0.020
 GGX  plan-3  C11   0.020
 GGX  plan-3  C14   0.020
 GGX  plan-3  C15   0.020
 GGX  plan-3  C16   0.020
 GGX  plan-3  C17   0.020
 GGX  plan-3  C18   0.020
 GGX  plan-3  C19   0.020
 GGX  plan-3  H15   0.020
 GGX  plan-3  H16   0.020
 GGX  plan-3  H17   0.020
 GGX  plan-3  H18   0.020
 GGX  plan-3  H14   0.020
 GGX  plan-4  C24   0.020
 GGX  plan-4  C25   0.020
 GGX  plan-4  N47   0.020
 GGX  plan-4  C48   0.020
 GGX  plan-4  C49   0.020
 GGX  plan-4  C50   0.020
 GGX  plan-4  C51   0.020
 GGX  plan-4  C52   0.020
 GGX  plan-4  H49   0.020
 GGX  plan-4  H50   0.020
 GGX  plan-4  H51   0.020
 GGX  plan-5  C26   0.020
 GGX  plan-5  C29   0.020
 GGX  plan-5  C42   0.020
 GGX  plan-5  C43   0.020
 GGX  plan-5  C44   0.020
 GGX  plan-5  C45   0.020
 GGX  plan-5  C46   0.020
 GGX  plan-5  C55   0.020
 GGX  plan-5  H42   0.020
 GGX  plan-5  H43   0.020
 GGX  plan-5  H45   0.020
 GGX  plan-5  H46   0.020
 GGX  plan-6  C44   0.020
 GGX  plan-6  C55   0.020
 GGX  plan-6  N56   0.020
 GGX  plan-6  C57   0.020
 GGX  plan-6  C58   0.020
 GGX  plan-6  C59   0.020
 GGX  plan-6  C60   0.020
 GGX  plan-6  H57   0.020
 GGX  plan-6  H58   0.020
 GGX  plan-6  H59   0.020
 GGX  plan-6  H60   0.020
 GGX  plan-7  C2    0.020
 GGX  plan-7  C3    0.020
 GGX  plan-7  N4    0.020
 GGX  plan-7  C5    0.020
 GGX  plan-7  O10   0.020
 GGX  plan-7  HN4   0.020
 GGX  plan-8  C8    0.020
 GGX  plan-8  N28   0.020
 GGX  plan-8  C30   0.020
 GGX  plan-8  O31   0.020
 GGX  plan-8  C32   0.020
 GGX  plan-8  HN28  0.020

