# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 12:14:42 2020
#   Inital geometry file: a 295 line input string
#   Ligand name: methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-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(n3)C(C)(C)O)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
 GGV  GGV  'methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate'  ligand  126  63  .  2021-08-10  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GGV
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
 GGV  C     C  CH3   0  -0.420   -9.4734   1.0795   2.1077
 GGV  N     N  NH1   0  -0.657   -6.2766   2.1458   1.0827
 GGV  O     O  O2    0  -0.484   -8.1236   1.5275   2.1167
 GGV  C3    C  C     0   0.763   -7.5304   1.6763   0.9274
 GGV  O4    O  O     0  -0.512   -8.0723   1.4378  -0.1309
 GGV  C6    C  CH1   0  -0.169   -5.3484   2.2899  -0.0123
 GGV  C7    C  C     0   0.582   -4.1388   1.4057   0.2987
 GGV  O8    O  O     0  -0.487   -3.5586   1.4801   1.3730
 GGV  N9    N  NH1   0  -0.640   -3.7995   0.5476  -0.6728
 GGV  C10   C  CH1   0  -0.059   -2.8210  -0.5212  -0.5426
 GGV  C11   C  CH2   0  -0.492   -1.3901  -0.0058  -0.4021
 GGV  C12   C  CH1   0   0.040   -0.9378   0.8820  -1.5539
 GGV  O13   O  OH1   0  -0.665   -1.0009   0.2194  -2.7986
 GGV  C14   C  CH1   0  -0.096    0.4509   1.4725  -1.2876
 GGV  C15   C  CH2   0  -0.534    0.8631   2.5146  -2.3367
 GGV  C16   C  CR6   0   0.155    2.1890   3.1356  -1.9954
 GGV  C17   C  CR16  0  -0.321    3.3808   2.6112  -2.4905
 GGV  C18   C  CR16  0  -0.224    4.6059   3.1449  -2.1143
 GGV  C19   C  CR16  0  -0.267    4.6581   4.2171  -1.2352
 GGV  C20   C  CR16  0  -0.241    3.4768   4.7541  -0.7400
 GGV  C21   C  CR16  0  -0.307    2.2548   4.2148  -1.1169
 GGV  N22   N  NH1   0  -0.646    1.4624   0.4371  -1.2169
 GGV  C23   C  C     0   0.596    2.2198   0.2032  -0.1286
 GGV  O24   O  O     0  -0.471    1.9920   0.6882   0.9668
 GGV  C25   C  CH1   0  -0.188    3.4054  -0.7289  -0.3774
 GGV  N26   N  NR5   0  -0.523    4.6280  -0.0337  -0.0465
 GGV  C27   C  CR15  0  -0.106    4.9723   0.5958   1.1460
 GGV  C28   C  CR15  0  -0.087    6.1941   1.1208   0.9821
 GGV  N29   N  NR5   0  -0.495    6.5988   0.8487  -0.3124
 GGV  C30   C  CH2   0  -0.381    7.9099   1.0585  -0.8582
 GGV  C31   C  CR6   0   0.233    8.7880  -0.1602  -0.6979
 GGV  C32   C  CR16  0  -0.346    9.6855  -0.5410  -1.6872
 GGV  C33   C  CR16  0  -0.141   10.4753  -1.6549  -1.4542
 GGV  C34   C  CR16  0  -0.361   10.3389  -2.3520  -0.2623
 GGV  C35   C  CR6   0   0.235    9.4026  -1.9029   0.6631
 GGV  N36   N  N     0  -0.409    8.6593  -0.8263   0.4376
 GGV  C37   C  CT    0   0.168    9.1736  -2.5914   2.0043
 GGV  C38   C  CH3   0  -0.654    9.6653  -1.6695   3.1168
 GGV  C39   C  CH3   0  -0.683    7.6864  -2.8953   2.1845
 GGV  O40   O  OH1   0  -0.664    9.9355  -3.7782   2.1000
 GGV  C41   C  CR5   0   0.744    5.6445   0.1165  -0.9562
 GGV  O42   O  O     0  -0.548    5.6949  -0.3126  -2.1048
 GGV  C43   C  CT    0  -0.084    3.2568  -2.1276   0.2759
 GGV  C44   C  CH3   0  -0.668    1.9144  -2.7125  -0.1732
 GGV  C45   C  CH3   0  -0.650    4.3874  -3.0156  -0.2484
 GGV  C46   C  CH3   0  -0.658    3.3136  -2.1131   1.8028
 GGV  C47   C  CH2   0  -0.526   -3.1624  -1.4998   0.5966
 GGV  C48   C  CR6   0   0.134   -4.6236  -1.8410   0.6468
 GGV  C49   C  CR16  0  -0.294   -5.2332  -2.5649  -0.3772
 GGV  C50   C  CR16  0  -0.273   -6.5925  -2.8243  -0.3578
 GGV  C51   C  CR6   0   0.072   -7.3908  -2.3848   0.7002
 GGV  C52   C  CR16  0  -0.304   -6.7801  -1.6743   1.7311
 GGV  C53   C  CR16  0  -0.292   -5.4208  -1.4035   1.6988
 GGV  C54   C  CR6   0   0.219   -8.8419  -2.6656   0.7077
 GGV  C55   C  CR16  0  -0.341   -9.5750  -2.7119   1.8950
 GGV  C56   C  CR16  0  -0.152  -10.9352  -2.9634   1.8387
 GGV  C57   C  CR16  0  -0.327  -11.5305  -3.1721   0.6040
 GGV  C58   C  CR16  0  -0.075  -10.7194  -3.1281  -0.5198
 GGV  N59   N  N     0  -0.427   -9.4178  -2.8829  -0.4746
 GGV  C60   C  CT    0  -0.085   -4.9818   3.7693  -0.3042
 GGV  C61   C  CH3   0  -0.653   -4.4443   4.4914   0.9312
 GGV  C62   C  CH3   0  -0.664   -3.9280   3.8098  -1.4116
 GGV  C63   C  CH3   0  -0.645   -6.2463   4.4777  -0.7934
 GGV  H     H  HCH3  0   0.237  -10.1326   1.7934   1.6129
 GGV  HA    H  HCH3  0   0.233   -9.5760   0.1062   1.6271
 GGV  HB    H  HCH3  0   0.246   -9.7644   0.9926   3.1511
 GGV  HN    H  HNH1  0   0.397   -5.9134   2.2372   2.0189
 GGV  H6    H  HCH1  0   0.272   -5.8477   1.9056  -0.9038
 GGV  HN9   H  HNH1  0   0.402   -4.3886   0.5140  -1.4877
 GGV  H10   H  HCH1  0   0.261   -2.8933  -1.0729  -1.4815
 GGV  H11   H  HCH2  0   0.249   -1.2901   0.5430   0.5357
 GGV  H11A  H  HCH2  0   0.243   -0.7235  -0.8713  -0.3264
 GGV  H12   H  HCH1  0   0.238   -1.6301   1.7254  -1.6340
 GGV  HO13  H  HOH1  0   0.442   -0.5481  -0.6278  -2.7210
 GGV  H14   H  HCH1  0   0.267    0.4189   1.9598  -0.3111
 GGV  H15   H  HCH2  0   0.256    0.9019   2.0455  -3.3233
 GGV  H15A  H  HCH2  0   0.256    0.0880   3.2837  -2.3847
 GGV  H17   H  HCR6  0   0.241    3.3561   1.7748  -3.1790
 GGV  H18   H  HCR6  0   0.249    5.5192   2.7218  -2.5113
 GGV  H19   H  HCR6  0   0.247    5.6129   4.6330  -0.9405
 GGV  H20   H  HCR6  0   0.249    3.5063   5.5941  -0.0575
 GGV  H21   H  HCR6  0   0.243    1.3375   4.6380  -0.7229
 GGV  HN22  H  HNH1  0   0.397    1.7893   0.0662  -2.0956
 GGV  H25   H  HCH1  0   0.272    3.4808  -0.9146  -1.4514
 GGV  H27   H  HCR5  0   0.296    4.3157   0.6356   1.9940
 GGV  H28   H  HCR5  0   0.287    6.8089   1.6765   1.6680
 GGV  H30   H  HCH2  0   0.275    7.8294   1.3368  -1.9092
 GGV  H30A  H  HCH2  0   0.284    8.3614   1.9079  -0.3417
 GGV  H32   H  HCR6  0   0.264    9.7557   0.0142  -2.6133
 GGV  H33   H  HCR6  0   0.269   11.1872  -1.9857  -2.1993
 GGV  H34   H  HCR6  0   0.262   10.9496  -3.2217  -0.0683
 GGV  H38   H  HCH3  0   0.235    9.1376  -0.7181   3.0769
 GGV  H38A  H  HCH3  0   0.234    9.4848  -2.1196   4.0946
 GGV  H38B  H  HCH3  0   0.234   10.7341  -1.4702   3.0212
 GGV  H39   H  HCH3  0   0.230    7.3326  -3.5960   1.4238
 GGV  H39A  H  HCH3  0   0.234    7.5099  -3.3412   3.1647
 GGV  H39B  H  HCH3  0   0.247    7.0874  -1.9894   2.1028
 GGV  HO40  H  HOH1  0   0.448    9.5357  -4.4467   1.5329
 GGV  H44   H  HCH3  0   0.229    1.7997  -2.6828  -1.2592
 GGV  H44A  H  HCH3  0   0.242    1.8382  -3.7561   0.1345
 GGV  H44B  H  HCH3  0   0.237    1.0676  -2.1837   0.2692
 GGV  H45   H  HCH3  0   0.237    5.3658  -2.6545   0.0717
 GGV  H45A  H  HCH3  0   0.232    4.2724  -4.0310   0.1356
 GGV  H45B  H  HCH3  0   0.229    4.3862  -3.0708  -1.3383
 GGV  H46   H  HCH3  0   0.238    2.5566  -1.4666   2.2438
 GGV  H46A  H  HCH3  0   0.232    3.1419  -3.1241   2.1782
 GGV  H46B  H  HCH3  0   0.233    4.2907  -1.7988   2.1721
 GGV  H47   H  HCH2  0   0.258   -2.5665  -2.4026   0.4368
 GGV  H47A  H  HCH2  0   0.253   -2.8512  -1.0835   1.5549
 GGV  H49   H  HCR6  0   0.247   -4.6390  -2.9338  -1.2056
 GGV  H50   H  HCR6  0   0.247   -7.0429  -3.3809  -1.1688
 GGV  H52   H  HCR6  0   0.246   -7.3614  -1.3011   2.5645
 GGV  H53   H  HCR6  0   0.249   -4.9735  -0.8350   2.5043
 GGV  H55   H  HCR6  0   0.270   -9.0930  -2.5692   2.8522
 GGV  H56   H  HCR6  0   0.274  -11.5200  -3.0039   2.7482
 GGV  H57   H  HCR6  0   0.271  -12.5893  -3.3692   0.5106
 GGV  H58   H  HCR6  0   0.261  -11.1422  -3.2969  -1.5042
 GGV  H61   H  HCH3  0   0.236   -3.5210   4.0446   1.2972
 GGV  H61A  H  HCH3  0   0.228   -4.2316   5.5325   0.6817
 GGV  H61B  H  HCH3  0   0.225   -5.1687   4.4992   1.7476
 GGV  H62   H  HCH3  0   0.229   -4.2451   3.2527  -2.2962
 GGV  H62A  H  HCH3  0   0.240   -3.7433   4.8394  -1.7214
 GGV  H62B  H  HCH3  0   0.232   -2.9726   3.4015  -1.0782
 GGV  H63   H  HCH3  0   0.231   -7.0294   4.4785  -0.0342
 GGV  H63A  H  HCH3  0   0.231   -6.0262   5.5183  -1.0379
 GGV  H63B  H  HCH3  0   0.226   -6.6464   4.0018  -1.6911

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
 GGV  C    O     single    1.422  0.020  1.422
 GGV  N    C3    single    1.348  0.020  1.348
 GGV  N    C6    single    1.443  0.020  1.443
 GGV  O    C3    single    1.337  0.020  1.337
 GGV  C3   O4    double    1.213  0.020  1.213
 GGV  C6   C7    single    1.530  0.020  1.530
 GGV  C6   C60   single    1.552  0.020  1.552
 GGV  C7   O8    double    1.223  0.020  1.223
 GGV  C7   N9    single    1.340  0.020  1.340
 GGV  N9   C10   single    1.455  0.020  1.455
 GGV  C10  C11   single    1.527  0.020  1.527
 GGV  C10  C47   single    1.540  0.020  1.540
 GGV  C11  C12   single    1.523  0.020  1.523
 GGV  C12  O13   single    1.412  0.020  1.412
 GGV  C12  C14   single    1.532  0.020  1.532
 GGV  C14  C15   single    1.535  0.020  1.535
 GGV  C14  N22   single    1.449  0.020  1.449
 GGV  C15  C16   single    1.503  0.020  1.503
 GGV  C16  C17   aromatic  1.393  0.020  1.393
 GGV  C16  C21   aromatic  1.393  0.020  1.393
 GGV  C17  C18   aromatic  1.388  0.020  1.388
 GGV  C18  C19   aromatic  1.387  0.020  1.387
 GGV  C19  C20   aromatic  1.389  0.020  1.389
 GGV  C20  C21   aromatic  1.388  0.020  1.388
 GGV  N22  C23   single    1.346  0.020  1.346
 GGV  C23  O24   double    1.219  0.020  1.219
 GGV  C23  C25   single    1.528  0.020  1.528
 GGV  C25  N26   single    1.445  0.020  1.445
 GGV  C25  C43   single    1.551  0.020  1.551
 GGV  N26  C27   single    1.392  0.020  1.392
 GGV  N26  C41   single    1.372  0.020  1.372
 GGV  C27  C28   double    1.340  0.020  1.340
 GGV  C28  N29   single    1.383  0.020  1.383
 GGV  N29  C30   single    1.436  0.020  1.436
 GGV  N29  C41   single    1.364  0.020  1.364
 GGV  C30  C31   single    1.511  0.020  1.511
 GGV  C31  C32   aromatic  1.389  0.020  1.389
 GGV  C31  N36   aromatic  1.323  0.020  1.323
 GGV  C32  C33   aromatic  1.385  0.020  1.385
 GGV  C33  C34   aromatic  1.388  0.020  1.388
 GGV  C34  C35   aromatic  1.391  0.020  1.391
 GGV  C35  N36   aromatic  1.328  0.020  1.328
 GGV  C35  C37   single    1.525  0.020  1.525
 GGV  C37  C38   single    1.526  0.020  1.526
 GGV  C37  C39   single    1.529  0.020  1.529
 GGV  C37  O40   single    1.414  0.020  1.414
 GGV  C41  O42   double    1.227  0.020  1.227
 GGV  C43  C44   single    1.532  0.020  1.532
 GGV  C43  C45   single    1.530  0.020  1.530
 GGV  C43  C46   single    1.528  0.020  1.528
 GGV  C47  C48   single    1.501  0.020  1.501
 GGV  C48  C49   aromatic  1.394  0.020  1.394
 GGV  C48  C53   aromatic  1.391  0.020  1.391
 GGV  C49  C50   aromatic  1.384  0.020  1.384
 GGV  C50  C51   aromatic  1.396  0.020  1.396
 GGV  C51  C52   aromatic  1.393  0.020  1.393
 GGV  C51  C54   single    1.478  0.020  1.478
 GGV  C52  C53   aromatic  1.386  0.020  1.386
 GGV  C54  C55   aromatic  1.396  0.020  1.396
 GGV  C54  N59   aromatic  1.333  0.020  1.333
 GGV  C55  C56   aromatic  1.384  0.020  1.384
 GGV  C56  C57   aromatic  1.386  0.020  1.386
 GGV  C57  C58   aromatic  1.387  0.020  1.387
 GGV  C58  N59   aromatic  1.325  0.020  1.325
 GGV  C60  C61   single    1.529  0.020  1.529
 GGV  C60  C62   single    1.529  0.020  1.529
 GGV  C60  C63   single    1.530  0.020  1.530
 GGV  C    H     single    0.970  0.020  1.090
 GGV  C    HA    single    0.970  0.020  1.090
 GGV  C    HB    single    0.970  0.020  1.090
 GGV  N    HN    single    0.860  0.020  1.020
 GGV  C6   H6    single    0.970  0.020  1.090
 GGV  N9   HN9   single    0.860  0.020  1.020
 GGV  C10  H10   single    0.970  0.020  1.090
 GGV  C11  H11   single    0.970  0.020  1.090
 GGV  C11  H11A  single    0.970  0.020  1.090
 GGV  C12  H12   single    0.970  0.020  1.090
 GGV  O13  HO13  single    0.850  0.020  0.980
 GGV  C14  H14   single    0.970  0.020  1.090
 GGV  C15  H15   single    0.970  0.020  1.090
 GGV  C15  H15A  single    0.970  0.020  1.090
 GGV  C17  H17   single    0.930  0.020  1.080
 GGV  C18  H18   single    0.930  0.020  1.080
 GGV  C19  H19   single    0.930  0.020  1.080
 GGV  C20  H20   single    0.930  0.020  1.080
 GGV  C21  H21   single    0.930  0.020  1.080
 GGV  N22  HN22  single    0.860  0.020  1.020
 GGV  C25  H25   single    0.970  0.020  1.090
 GGV  C27  H27   single    0.930  0.020  1.080
 GGV  C28  H28   single    0.930  0.020  1.080
 GGV  C30  H30   single    0.970  0.020  1.090
 GGV  C30  H30A  single    0.970  0.020  1.090
 GGV  C32  H32   single    0.930  0.020  1.080
 GGV  C33  H33   single    0.930  0.020  1.080
 GGV  C34  H34   single    0.930  0.020  1.080
 GGV  C38  H38   single    0.970  0.020  1.090
 GGV  C38  H38A  single    0.970  0.020  1.090
 GGV  C38  H38B  single    0.970  0.020  1.090
 GGV  C39  H39   single    0.970  0.020  1.090
 GGV  C39  H39A  single    0.970  0.020  1.090
 GGV  C39  H39B  single    0.970  0.020  1.090
 GGV  O40  HO40  single    0.850  0.020  0.980
 GGV  C44  H44   single    0.970  0.020  1.090
 GGV  C44  H44A  single    0.970  0.020  1.090
 GGV  C44  H44B  single    0.970  0.020  1.090
 GGV  C45  H45   single    0.970  0.020  1.090
 GGV  C45  H45A  single    0.970  0.020  1.090
 GGV  C45  H45B  single    0.970  0.020  1.090
 GGV  C46  H46   single    0.970  0.020  1.090
 GGV  C46  H46A  single    0.970  0.020  1.090
 GGV  C46  H46B  single    0.970  0.020  1.090
 GGV  C47  H47   single    0.970  0.020  1.090
 GGV  C47  H47A  single    0.970  0.020  1.090
 GGV  C49  H49   single    0.930  0.020  1.080
 GGV  C50  H50   single    0.930  0.020  1.080
 GGV  C52  H52   single    0.930  0.020  1.080
 GGV  C53  H53   single    0.930  0.020  1.080
 GGV  C55  H55   single    0.930  0.020  1.080
 GGV  C56  H56   single    0.930  0.020  1.080
 GGV  C57  H57   single    0.930  0.020  1.080
 GGV  C58  H58   single    0.930  0.020  1.080
 GGV  C61  H61   single    0.970  0.020  1.090
 GGV  C61  H61A  single    0.970  0.020  1.090
 GGV  C61  H61B  single    0.970  0.020  1.090
 GGV  C62  H62   single    0.970  0.020  1.090
 GGV  C62  H62A  single    0.970  0.020  1.090
 GGV  C62  H62B  single    0.970  0.020  1.090
 GGV  C63  H63   single    0.970  0.020  1.090
 GGV  C63  H63A  single    0.970  0.020  1.090
 GGV  C63  H63B  single    0.970  0.020  1.090

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
 GGV  HB    C    HA    109.07  3.000
 GGV  HB    C    H     109.04  3.000
 GGV  HA    C    H     109.12  3.000
 GGV  HB    C    O     105.85  3.000
 GGV  HA    C    O     111.92  3.000
 GGV  H     C    O     111.74  3.000
 GGV  HN    N    C6    117.64  3.000
 GGV  HN    N    C3    118.27  3.000
 GGV  C6    N    C3    123.08  3.000
 GGV  C3    O    C     116.76  3.000
 GGV  O4    C3   O     123.78  3.000
 GGV  O4    C3   N     125.79  3.000
 GGV  O     C3   N     110.42  3.000
 GGV  H6    C6   C60   106.86  3.000
 GGV  H6    C6   C7    108.91  3.000
 GGV  C60   C6   C7    113.73  3.000
 GGV  H6    C6   N     106.88  3.000
 GGV  C60   C6   N     112.95  3.000
 GGV  C7    C6   N     107.26  3.000
 GGV  N9    C7   O8    123.75  3.000
 GGV  N9    C7   C6    115.02  3.000
 GGV  O8    C7   C6    121.22  3.000
 GGV  HN9   N9   C10   116.22  3.000
 GGV  HN9   N9   C7    117.41  3.000
 GGV  C10   N9   C7    125.16  3.000
 GGV  H10   C10  C47   107.49  3.000
 GGV  H10   C10  C11   108.17  3.000
 GGV  C47   C10  C11   110.74  3.000
 GGV  H10   C10  N9    104.46  3.000
 GGV  C47   C10  N9    112.57  3.000
 GGV  C11   C10  N9    112.98  3.000
 GGV  H11A  C11  H11   106.40  3.000
 GGV  H11A  C11  C12   109.40  3.000
 GGV  H11   C11  C12   109.25  3.000
 GGV  H11A  C11  C10   108.05  3.000
 GGV  H11   C11  C10   109.55  3.000
 GGV  C12   C11  C10   113.92  3.000
 GGV  H12   C12  C14   106.81  3.000
 GGV  H12   C12  O13   105.60  3.000
 GGV  C14   C12  O13   112.00  3.000
 GGV  H12   C12  C11   108.47  3.000
 GGV  C14   C12  C11   111.25  3.000
 GGV  O13   C12  C11   112.33  3.000
 GGV  HO13  O13  C12   108.70  3.000
 GGV  H14   C14  N22   107.21  3.000
 GGV  H14   C14  C15   108.43  3.000
 GGV  N22   C14  C15   109.33  3.000
 GGV  H14   C14  C12   107.51  3.000
 GGV  N22   C14  C12   111.45  3.000
 GGV  C15   C14  C12   112.72  3.000
 GGV  H15A  C15  H15   106.70  3.000
 GGV  H15A  C15  C16   110.17  3.000
 GGV  H15   C15  C16   110.54  3.000
 GGV  H15A  C15  C14   108.50  3.000
 GGV  H15   C15  C14   109.58  3.000
 GGV  C16   C15  C14   111.23  3.000
 GGV  C21   C16  C17   118.38  3.000
 GGV  C21   C16  C15   120.32  3.000
 GGV  C17   C16  C15   121.23  3.000
 GGV  H17   C17  C18   119.28  3.000
 GGV  H17   C17  C16   119.79  3.000
 GGV  C18   C17  C16   120.93  3.000
 GGV  H18   C18  C19   120.19  3.000
 GGV  H18   C18  C17   119.68  3.000
 GGV  C19   C18  C17   120.13  3.000
 GGV  H19   C19  C20   120.31  3.000
 GGV  H19   C19  C18   120.18  3.000
 GGV  C20   C19  C18   119.52  3.000
 GGV  H20   C20  C21   119.78  3.000
 GGV  H20   C20  C19   120.10  3.000
 GGV  C21   C20  C19   120.12  3.000
 GGV  H21   C21  C20   119.64  3.000
 GGV  H21   C21  C16   119.44  3.000
 GGV  C20   C21  C16   120.93  3.000
 GGV  HN22  N22  C23   117.26  3.000
 GGV  HN22  N22  C14   116.53  3.000
 GGV  C23   N22  C14   123.79  3.000
 GGV  C25   C23  O24   122.25  3.000
 GGV  C25   C23  N22   114.25  3.000
 GGV  O24   C23  N22   123.50  3.000
 GGV  H25   C25  C43   105.51  3.000
 GGV  H25   C25  N26   104.39  3.000
 GGV  C43   C25  N26   114.74  3.000
 GGV  H25   C25  C23   108.49  3.000
 GGV  C43   C25  C23   114.02  3.000
 GGV  N26   C25  C23   109.01  3.000
 GGV  C41   N26  C27   109.59  3.000
 GGV  C41   N26  C25   121.84  3.000
 GGV  C27   N26  C25   128.55  3.000
 GGV  H27   C27  C28   129.79  3.000
 GGV  H27   C27  N26   122.85  3.000
 GGV  C28   C27  N26   107.34  3.000
 GGV  H28   C28  N29   122.08  3.000
 GGV  H28   C28  C27   130.20  3.000
 GGV  N29   C28  C27   107.71  3.000
 GGV  C41   N29  C30   122.54  3.000
 GGV  C41   N29  C28   110.03  3.000
 GGV  C30   N29  C28   126.45  3.000
 GGV  H30A  C30  H30   106.73  3.000
 GGV  H30A  C30  C31   109.70  3.000
 GGV  H30   C30  C31   110.56  3.000
 GGV  H30A  C30  N29   108.15  3.000
 GGV  H30   C30  N29   109.66  3.000
 GGV  C31   C30  N29   111.88  3.000
 GGV  N36   C31  C32   122.43  3.000
 GGV  N36   C31  C30   116.16  3.000
 GGV  C32   C31  C30   121.41  3.000
 GGV  H32   C32  C33   121.30  3.000
 GGV  H32   C32  C31   120.72  3.000
 GGV  C33   C32  C31   117.97  3.000
 GGV  H33   C33  C34   120.16  3.000
 GGV  H33   C33  C32   120.33  3.000
 GGV  C34   C33  C32   119.50  3.000
 GGV  H34   C34  C35   121.40  3.000
 GGV  H34   C34  C33   120.21  3.000
 GGV  C35   C34  C33   118.39  3.000
 GGV  C37   C35  N36   115.56  3.000
 GGV  C37   C35  C34   122.72  3.000
 GGV  N36   C35  C34   121.72  3.000
 GGV  C35   N36  C31   119.98  3.000
 GGV  O40   C37  C39   110.46  3.000
 GGV  O40   C37  C38   106.51  3.000
 GGV  C39   C37  C38   110.34  3.000
 GGV  O40   C37  C35   110.96  3.000
 GGV  C39   C37  C35   109.85  3.000
 GGV  C38   C37  C35   108.67  3.000
 GGV  H38B  C38  H38A  108.41  3.000
 GGV  H38B  C38  H38   108.17  3.000
 GGV  H38A  C38  H38   108.25  3.000
 GGV  H38B  C38  C37   111.22  3.000
 GGV  H38A  C38  C37   110.53  3.000
 GGV  H38   C38  C37   110.18  3.000
 GGV  H39B  C39  H39A  108.56  3.000
 GGV  H39B  C39  H39   107.64  3.000
 GGV  H39A  C39  H39   108.11  3.000
 GGV  H39B  C39  C37   111.15  3.000
 GGV  H39A  C39  C37   110.15  3.000
 GGV  H39   C39  C37   111.12  3.000
 GGV  HO40  O40  C37   108.60  3.000
 GGV  O42   C41  N29   126.91  3.000
 GGV  O42   C41  N26   127.78  3.000
 GGV  N29   C41  N26   105.31  3.000
 GGV  C46   C43  C45   108.69  3.000
 GGV  C46   C43  C44   109.22  3.000
 GGV  C45   C43  C44   109.00  3.000
 GGV  C46   C43  C25   114.13  3.000
 GGV  C45   C43  C25   107.95  3.000
 GGV  C44   C43  C25   107.75  3.000
 GGV  H44B  C44  H44A  107.15  3.000
 GGV  H44B  C44  H44   107.95  3.000
 GGV  H44A  C44  H44   107.40  3.000
 GGV  H44B  C44  C43   112.08  3.000
 GGV  H44A  C44  C43   110.11  3.000
 GGV  H44   C44  C43   111.91  3.000
 GGV  H45B  C45  H45A  107.71  3.000
 GGV  H45B  C45  H45   108.11  3.000
 GGV  H45A  C45  H45   107.41  3.000
 GGV  H45B  C45  C43   111.76  3.000
 GGV  H45A  C45  C43   109.96  3.000
 GGV  H45   C45  C43   111.71  3.000
 GGV  H46B  C46  H46A  106.93  3.000
 GGV  H46B  C46  H46   108.34  3.000
 GGV  H46A  C46  H46   107.53  3.000
 GGV  H46B  C46  C43   111.98  3.000
 GGV  H46A  C46  C43   109.20  3.000
 GGV  H46   C46  C43   112.61  3.000
 GGV  H47A  C47  H47   106.75  3.000
 GGV  H47A  C47  C48   109.59  3.000
 GGV  H47   C47  C48   110.35  3.000
 GGV  H47A  C47  C10   110.14  3.000
 GGV  H47   C47  C10   107.20  3.000
 GGV  C48   C47  C10   112.64  3.000
 GGV  C53   C48  C49   117.92  3.000
 GGV  C53   C48  C47   120.78  3.000
 GGV  C49   C48  C47   121.26  3.000
 GGV  H49   C49  C50   119.03  3.000
 GGV  H49   C49  C48   119.88  3.000
 GGV  C50   C49  C48   121.10  3.000
 GGV  H50   C50  C51   119.46  3.000
 GGV  H50   C50  C49   119.66  3.000
 GGV  C51   C50  C49   120.87  3.000
 GGV  C54   C51  C52   121.57  3.000
 GGV  C54   C51  C50   120.35  3.000
 GGV  C52   C51  C50   118.07  3.000
 GGV  H52   C52  C53   118.50  3.000
 GGV  H52   C52  C51   120.68  3.000
 GGV  C53   C52  C51   120.81  3.000
 GGV  H53   C53  C52   119.36  3.000
 GGV  H53   C53  C48   119.42  3.000
 GGV  C52   C53  C48   121.22  3.000
 GGV  N59   C54  C55   121.47  3.000
 GGV  N59   C54  C51   116.79  3.000
 GGV  C55   C54  C51   121.75  3.000
 GGV  H55   C55  C56   119.86  3.000
 GGV  H55   C55  C54   120.96  3.000
 GGV  C56   C55  C54   119.17  3.000
 GGV  H56   C56  C57   120.71  3.000
 GGV  H56   C56  C55   120.24  3.000
 GGV  C57   C56  C55   119.04  3.000
 GGV  H57   C57  C58   120.58  3.000
 GGV  H57   C57  C56   121.66  3.000
 GGV  C58   C57  C56   117.76  3.000
 GGV  H58   C58  N59   116.27  3.000
 GGV  H58   C58  C57   120.17  3.000
 GGV  N59   C58  C57   123.56  3.000
 GGV  C58   N59  C54   119.00  3.000
 GGV  C63   C60  C62   109.02  3.000
 GGV  C63   C60  C61   109.29  3.000
 GGV  C62   C60  C61   109.29  3.000
 GGV  C63   C60  C6    107.84  3.000
 GGV  C62   C60  C6    108.92  3.000
 GGV  C61   C60  C6    112.42  3.000
 GGV  H61B  C61  H61A  107.06  3.000
 GGV  H61B  C61  H61   108.31  3.000
 GGV  H61A  C61  H61   107.63  3.000
 GGV  H61B  C61  C60   112.00  3.000
 GGV  H61A  C61  C60   109.53  3.000
 GGV  H61   C61  C60   112.09  3.000
 GGV  H62B  C62  H62A  106.96  3.000
 GGV  H62B  C62  H62   108.11  3.000
 GGV  H62A  C62  H62   107.49  3.000
 GGV  H62B  C62  C60   111.85  3.000
 GGV  H62A  C62  C60   110.32  3.000
 GGV  H62   C62  C60   111.88  3.000
 GGV  H63B  C63  H63A  107.77  3.000
 GGV  H63B  C63  H63   108.03  3.000
 GGV  H63A  C63  H63   107.46  3.000
 GGV  H63B  C63  C60   111.34  3.000
 GGV  H63A  C63  C60   110.27  3.000
 GGV  H63   C63  C60   111.79  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
 GGV  CONST_01  C19   C18  C17  C16    0.00   0.0  0
 GGV  CONST_02  C19   C20  C21  C16    0.00   0.0  0
 GGV  CONST_03  C20   C21  C16  C17    0.00   0.0  0
 GGV  CONST_04  C20   C19  C18  C17    0.00   0.0  0
 GGV  CONST_05  C21   C16  C17  C18    0.00   0.0  0
 GGV  CONST_06  C21   C20  C19  C18    0.00   0.0  0
 GGV  CONST_07  C34   C33  C32  C31    0.00   0.0  0
 GGV  CONST_08  C34   C35  N36  C31    0.00   0.0  0
 GGV  CONST_09  C35   N36  C31  C32    0.00   0.0  0
 GGV  CONST_10  C35   C34  C33  C32    0.00   0.0  0
 GGV  CONST_11  N36   C31  C32  C33    0.00   0.0  0
 GGV  CONST_12  N36   C35  C34  C33    0.00   0.0  0
 GGV  CONST_13  C51   C50  C49  C48    0.00   0.0  0
 GGV  CONST_14  C51   C52  C53  C48    0.00   0.0  0
 GGV  CONST_15  C52   C53  C48  C49    0.00   0.0  0
 GGV  CONST_16  C52   C51  C50  C49    0.00   0.0  0
 GGV  CONST_17  C54   C51  C50  C49  180.00   0.0  0
 GGV  CONST_18  C53   C48  C49  C50    0.00   0.0  0
 GGV  CONST_19  C53   C52  C51  C50    0.00   0.0  0
 GGV  CONST_22  C56   C55  C54  C51  180.00   0.0  0
 GGV  CONST_23  C58   N59  C54  C51  180.00   0.0  0
 GGV  CONST_26  C54   C51  C52  C53  180.00   0.0  0
 GGV  CONST_27  C57   C56  C55  C54    0.00   0.0  0
 GGV  CONST_28  C57   C58  N59  C54    0.00   0.0  0
 GGV  CONST_29  C58   N59  C54  C55    0.00   0.0  0
 GGV  CONST_30  C58   C57  C56  C55    0.00   0.0  0
 GGV  CONST_31  N59   C54  C55  C56    0.00   0.0  0
 GGV  CONST_32  N59   C58  C57  C56    0.00   0.0  0
 GGV  CONST_33  N29   C28  C27  N26    0.00   0.0  0
 GGV  CONST_34  C28   N29  C41  N26    0.00   0.0  0
 GGV  CONST_35  N29   C41  N26  C27    0.00   0.0  0
 GGV  CONST_36  C41   N29  C28  C27    0.00   0.0  0
 GGV  CONST_37  C41   N26  C27  C28    0.00   0.0  0
 GGV  CONST_38  C18   C17  C16  C15  180.00   0.0  0
 GGV  CONST_39  C20   C21  C16  C15  180.00   0.0  0
 GGV  CONST_40  C33   C32  C31  C30  180.00   0.0  0
 GGV  CONST_41  C35   N36  C31  C30  180.00   0.0  0
 GGV  CONST_42  C37   C35  N36  C31  180.00   0.0  0
 GGV  CONST_43  C37   C35  C34  C33  180.00   0.0  0
 GGV  CONST_44  C50   C49  C48  C47  180.00   0.0  0
 GGV  CONST_45  C52   C53  C48  C47  180.00   0.0  0
 GGV  CONST_46  C28   C27  N26  C25  180.00   0.0  0
 GGV  CONST_47  N29   C41  N26  C25  180.00   0.0  0
 GGV  CONST_48  C30   N29  C41  N26  180.00   0.0  0
 GGV  CONST_49  O42   C41  N26  C27  180.00   0.0  0
 GGV  CONST_50  C30   N29  C28  C27  180.00   0.0  0
 GGV  CONST_51  O42   C41  N29  C28  180.00   0.0  0
 GGV  CONST_52  H18   C18  C17  C16  180.00   0.0  0
 GGV  CONST_53  H20   C20  C21  C16  180.00   0.0  0
 GGV  CONST_54  H21   C21  C16  C17  180.00   0.0  0
 GGV  CONST_55  H19   C19  C18  C17  180.00   0.0  0
 GGV  CONST_56  H17   C17  C18  C19  180.00   0.0  0
 GGV  CONST_57  H33   C33  C32  C31  180.00   0.0  0
 GGV  CONST_58  H34   C34  C33  C32  180.00   0.0  0
 GGV  CONST_59  H32   C32  C33  C34  180.00   0.0  0
 GGV  CONST_60  H50   C50  C49  C48  180.00   0.0  0
 GGV  CONST_61  H52   C52  C53  C48  180.00   0.0  0
 GGV  CONST_62  H53   C53  C48  C49  180.00   0.0  0
 GGV  CONST_63  H49   C49  C50  C51  180.00   0.0  0
 GGV  CONST_64  H55   C55  C54  C51    0.00   0.0  0
 GGV  CONST_65  H56   C56  C55  C54  180.00   0.0  0
 GGV  CONST_66  H58   C58  N59  C54  180.00   0.0  0
 GGV  CONST_67  H57   C57  C56  C55  180.00   0.0  0
 GGV  CONST_68  O42   C41  N26  C25    0.00   0.0  0
 GGV  CONST_69  O42   C41  N29  C30    0.00   0.0  0
 GGV  CONST_70  C10   N9   C7   C6   180.00   0.0  0
 GGV  CONST_71  C10   N9   C7   O8     0.00   0.0  0
 GGV  CONST_72  O24   C23  N22  C14    0.00   0.0  0
 GGV  CONST_73  C25   C23  N22  C14  180.00   0.0  0
 GGV  CONST_74  HN9   N9   C7   C6     0.00   0.0  0
 GGV  CONST_75  HN22  N22  C23  O24  180.00   0.0  0
 GGV  Var_01    C31   C30  N29  C28   90.61  30.0  3
 GGV  Var_02    C32   C31  C30  N29  142.30  30.0  2
 GGV  Var_03    C49   C48  C47  C10   66.37  30.0  2
 GGV  Var_04    C17   C16  C15  C14   92.11  30.0  2
 GGV  Var_05    C38   C37  C35  C34  111.35  30.0  2
 GGV  Var_06    H38   C38  C37  C35   58.51  30.0  3
 GGV  Var_07    H39   C39  C37  C35   63.14  30.0  3
 GGV  Var_08    N     C3   O    C    177.96  30.0  3
 GGV  Var_09    C6    N    C3   O    174.07  30.0  1
 GGV  Var_10    H     C    O    C3   -63.12  30.0  3
 GGV  Var_11    H61   C61  C60  C6    62.35  30.0  3
 GGV  Var_12    H62   C62  C60  C6    53.41  30.0  3
 GGV  Var_13    H63   C63  C60  C6    62.10  30.0  3
 GGV  Var_14    H44   C44  C43  C25   51.76  30.0  3
 GGV  Var_15    H45   C45  C43  C25   64.90  30.0  3
 GGV  Var_16    H46   C46  C43  C25   57.27  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
 GGV  chir_01  C6   N    C7   C60  positiv
 GGV  chir_02  C10  N9   C11  C47  negativ
 GGV  chir_03  C12  O13  C14  C11  positiv
 GGV  chir_04  C14  N22  C15  C12  negativ
 GGV  chir_05  C25  N26  C23  C43  positiv

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
 GGV  plan-1  C25   0.020
 GGV  plan-1  N26   0.020
 GGV  plan-1  C27   0.020
 GGV  plan-1  C28   0.020
 GGV  plan-1  N29   0.020
 GGV  plan-1  C30   0.020
 GGV  plan-1  C41   0.020
 GGV  plan-1  O42   0.020
 GGV  plan-1  H27   0.020
 GGV  plan-1  H28   0.020
 GGV  plan-2  N     0.020
 GGV  plan-2  O     0.020
 GGV  plan-2  C3    0.020
 GGV  plan-2  O4    0.020
 GGV  plan-3  C15   0.020
 GGV  plan-3  C16   0.020
 GGV  plan-3  C17   0.020
 GGV  plan-3  C18   0.020
 GGV  plan-3  C19   0.020
 GGV  plan-3  C20   0.020
 GGV  plan-3  C21   0.020
 GGV  plan-3  H17   0.020
 GGV  plan-3  H18   0.020
 GGV  plan-3  H19   0.020
 GGV  plan-3  H20   0.020
 GGV  plan-3  H21   0.020
 GGV  plan-4  C30   0.020
 GGV  plan-4  C31   0.020
 GGV  plan-4  C32   0.020
 GGV  plan-4  C33   0.020
 GGV  plan-4  C34   0.020
 GGV  plan-4  C35   0.020
 GGV  plan-4  N36   0.020
 GGV  plan-4  C37   0.020
 GGV  plan-4  H32   0.020
 GGV  plan-4  H33   0.020
 GGV  plan-4  H34   0.020
 GGV  plan-5  C47   0.020
 GGV  plan-5  C48   0.020
 GGV  plan-5  C49   0.020
 GGV  plan-5  C50   0.020
 GGV  plan-5  C51   0.020
 GGV  plan-5  C52   0.020
 GGV  plan-5  C53   0.020
 GGV  plan-5  C54   0.020
 GGV  plan-5  H49   0.020
 GGV  plan-5  H50   0.020
 GGV  plan-5  H52   0.020
 GGV  plan-5  H53   0.020
 GGV  plan-6  C51   0.020
 GGV  plan-6  C54   0.020
 GGV  plan-6  C55   0.020
 GGV  plan-6  C56   0.020
 GGV  plan-6  C57   0.020
 GGV  plan-6  C58   0.020
 GGV  plan-6  N59   0.020
 GGV  plan-6  H55   0.020
 GGV  plan-6  H56   0.020
 GGV  plan-6  H57   0.020
 GGV  plan-6  H58   0.020
 GGV  plan-7  C6    0.020
 GGV  plan-7  C7    0.020
 GGV  plan-7  O8    0.020
 GGV  plan-7  N9    0.020
 GGV  plan-7  C10   0.020
 GGV  plan-7  HN9   0.020
 GGV  plan-8  C14   0.020
 GGV  plan-8  N22   0.020
 GGV  plan-8  C23   0.020
 GGV  plan-8  O24   0.020
 GGV  plan-8  C25   0.020
 GGV  plan-8  HN22  0.020

