# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 04:16:12 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
#
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
 G0V  G0V  'tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  74  37  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G0V
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
 G0V  C01  C  CH3   0  -0.668   6.5236   2.7144  -0.3186
 G0V  C02  C  CT    0   0.192   5.4657   2.6809  -1.4149
 G0V  C03  C  CH3   0  -0.671   4.4869   3.8444  -1.3066
 G0V  C04  C  CH3   0  -0.659   6.1424   2.7048  -2.7809
 G0V  C06  C  C     0   0.777   4.0596   0.9803  -0.3719
 G0V  C09  C  CH1   0  -0.080   2.9240  -1.0668   0.3700
 G0V  C10  C  CH2   0  -0.553   1.6170  -1.6574  -0.1429
 G0V  C12  C  CH1   0  -0.512  -1.0802  -1.0371  -0.4867
 G0V  C13  C  CH2   0  -0.488  -1.4322  -2.1219  -1.5180
 G0V  C14  C  CR6   0   0.109  -2.8413  -2.6136  -1.3294
 G0V  C15  C  CR16  0  -0.289  -3.8802  -2.1116  -2.1091
 G0V  C16  C  CR16  0  -0.242  -5.1934  -2.5000  -1.8800
 G0V  C17  C  CR16  0  -0.268  -5.4870  -3.3974  -0.8618
 G0V  C18  C  CR16  0  -0.239  -4.4581  -3.9074  -0.0800
 G0V  C19  C  CR16  0  -0.308  -3.1464  -3.5178  -0.3143
 G0V  C20  C  C     0   0.586  -2.0739   0.1055  -0.5878
 G0V  C23  C  CH2   0  -0.240  -4.1631   0.9943   0.3467
 G0V  C24  C  CH2   0  -0.566  -5.3641   0.2968   0.9804
 G0V  C25  C  CR6   0   0.031  -6.5635   1.1968   0.9878
 G0V  C26  C  CR16  0  -0.188  -7.4564   1.2419  -0.0770
 G0V  C27  C  CR16  0  -0.317  -8.5251   2.1230  -0.0317
 G0V  C28  C  CR16  0  -0.074  -8.6643   2.9369   1.0825
 G0V  C30  C  CR16  0  -0.098  -6.8043   2.0602   2.0528
 G0V  C31  C  CH2   0  -0.511   3.8781  -2.1787   0.8352
 G0V  C32  C  CR6   0   0.141   5.1838  -1.6227   1.3253
 G0V  C33  C  CR16  0  -0.297   5.3178  -1.1748   2.6373
 G0V  C34  C  CR16  0  -0.240   6.5045  -0.6063   3.0778
 G0V  C35  C  CR16  0  -0.270   7.5789  -0.4726   2.2075
 G0V  C36  C  CR16  0  -0.232   7.4583  -0.9180   0.8986
 G0V  C37  C  CR16  0  -0.311   6.2698  -1.4892   0.4640
 G0V  N08  N  NH1   0  -0.657   3.5305  -0.2376  -0.6448
 G0V  N22  N  NH1   0  -0.624  -3.0128   0.1188   0.3637
 G0V  N29  N  N     0  -0.401  -7.8221   2.9093   2.1090
 G0V  O05  O  O2    0  -0.504   4.7627   1.4109  -1.4188
 G0V  O07  O  O     0  -0.507   3.8837   1.5889   0.6615
 G0V  O21  O  O     0  -0.488  -2.0170   0.9143  -1.5032
 G0V  S11  S  S2    0   0.025   0.5639  -0.3140  -0.7700
 G0V  H1   H  HCH3  0   0.237   7.1635   1.8326  -0.3713
 G0V  H2   H  HCH3  0   0.230   7.1551   3.5931  -0.4552
 G0V  H3   H  HCH3  0   0.245   6.0916   2.7624   0.6777
 G0V  H4   H  HCH3  0   0.232   5.0235   4.7819  -1.4569
 G0V  H5   H  HCH3  0   0.233   3.7172   3.7772  -2.0771
 G0V  H6   H  HCH3  0   0.245   4.0028   3.8915  -0.3340
 G0V  H7   H  HCH3  0   0.236   6.8427   1.8751  -2.8929
 G0V  H8   H  HCH3  0   0.236   5.4120   2.6520  -3.5898
 G0V  H9   H  HCH3  0   0.229   6.7039   3.6319  -2.8971
 G0V  H10  H  HCH1  0   0.269   2.6964  -0.4218   1.2188
 G0V  H11  H  HCH2  0   0.267   1.8046  -2.3921  -0.9290
 G0V  H12  H  HCH2  0   0.279   1.1029  -2.1674   0.6737
 G0V  H13  H  HCH1  0   0.296  -1.0943  -1.4723   0.5170
 G0V  H14  H  HCH2  0   0.260  -1.2972  -1.7132  -2.5208
 G0V  H15  H  HCH2  0   0.273  -0.7225  -2.9452  -1.4098
 G0V  H16  H  HCR6  0   0.249  -3.6614  -1.4043  -2.9006
 G0V  H17  H  HCR6  0   0.253  -5.9875  -2.1012  -2.4987
 G0V  H18  H  HCR6  0   0.255  -6.5104  -3.6993  -0.6800
 G0V  H19  H  HCR6  0   0.255  -4.6755  -4.6105   0.7139
 G0V  H20  H  HCR6  0   0.249  -2.3504  -3.9214   0.3013
 G0V  H21  H  HCH2  0   0.249  -4.3899   1.2588  -0.6867
 G0V  H22  H  HCH2  0   0.246  -3.9476   1.9256   0.8793
 G0V  H23  H  HCH2  0   0.269  -5.5818  -0.6197   0.4260
 G0V  H24  H  HCH2  0   0.262  -5.1164   0.0010   2.0036
 G0V  H25  H  HCR6  0   0.262  -7.3202   0.5894  -0.9316
 G0V  H26  H  HCR6  0   0.271  -9.2386   2.1797  -0.8421
 G0V  H27  H  HCR6  0   0.263  -9.4906   3.6356   1.1495
 G0V  H28  H  HCR6  0   0.257  -6.1330   2.0558   2.9071
 G0V  H29  H  HCH2  0   0.256   3.3841  -2.7460   1.6280
 G0V  H30  H  HCH2  0   0.249   4.0485  -2.8756   0.0092
 G0V  H31  H  HCR6  0   0.242   4.4827  -1.2697   3.3222
 G0V  H32  H  HCR6  0   0.250   6.5910  -0.2670   4.1023
 G0V  H33  H  HCR6  0   0.250   8.5048  -0.0284   2.5495
 G0V  H34  H  HCR6  0   0.250   8.2897  -0.8213   0.2119
 G0V  H35  H  HCR6  0   0.243   6.1874  -1.8384  -0.5588
 G0V  H36  H  HNH1  0   0.390   3.8186  -0.6883  -1.5007
 G0V  H37  H  HNH1  0   0.402  -2.9779  -0.5901   1.0782

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
 G0V  C03  C02  single    1.524  0.020  1.524
 G0V  C04  C02  single    1.525  0.020  1.525
 G0V  C17  C18  aromatic  1.389  0.020  1.389
 G0V  C17  C16  aromatic  1.389  0.020  1.389
 G0V  C02  C01  single    1.524  0.020  1.524
 G0V  C02  O05  single    1.452  0.020  1.452
 G0V  C18  C19  aromatic  1.388  0.020  1.388
 G0V  O05  C06  single    1.333  0.020  1.333
 G0V  C16  C15  aromatic  1.388  0.020  1.388
 G0V  O07  C06  double    1.212  0.020  1.212
 G0V  C19  C14  aromatic  1.393  0.020  1.393
 G0V  C27  C28  aromatic  1.387  0.020  1.387
 G0V  C27  C26  aromatic  1.386  0.020  1.386
 G0V  C28  N29  aromatic  1.328  0.020  1.328
 G0V  C06  N08  single    1.356  0.020  1.356
 G0V  C15  C14  aromatic  1.393  0.020  1.393
 G0V  C14  C13  single    1.504  0.020  1.504
 G0V  C26  C25  aromatic  1.390  0.020  1.390
 G0V  N29  C30  aromatic  1.327  0.020  1.327
 G0V  N08  C09  single    1.444  0.020  1.444
 G0V  C30  C25  aromatic  1.392  0.020  1.392
 G0V  C25  C24  single    1.499  0.020  1.499
 G0V  C13  C12  single    1.538  0.020  1.538
 G0V  C09  C31  single    1.537  0.020  1.537
 G0V  C09  C10  single    1.523  0.020  1.523
 G0V  C31  C32  single    1.501  0.020  1.501
 G0V  C24  C23  single    1.527  0.020  1.527
 G0V  C12  C20  single    1.518  0.020  1.518
 G0V  C12  S11  single    1.818  0.020  1.818
 G0V  C10  S11  single    1.818  0.020  1.818
 G0V  C20  O21  double    1.223  0.020  1.223
 G0V  C20  N22  single    1.337  0.020  1.337
 G0V  N22  C23  single    1.446  0.020  1.446
 G0V  C32  C33  aromatic  1.393  0.020  1.393
 G0V  C32  C37  aromatic  1.393  0.020  1.393
 G0V  C33  C34  aromatic  1.388  0.020  1.388
 G0V  C37  C36  aromatic  1.388  0.020  1.388
 G0V  C34  C35  aromatic  1.389  0.020  1.389
 G0V  C36  C35  aromatic  1.388  0.020  1.388
 G0V  C01  H1   single    0.970  0.020  1.090
 G0V  C01  H2   single    0.970  0.020  1.090
 G0V  C01  H3   single    0.970  0.020  1.090
 G0V  C03  H4   single    0.970  0.020  1.090
 G0V  C03  H5   single    0.970  0.020  1.090
 G0V  C03  H6   single    0.970  0.020  1.090
 G0V  C04  H7   single    0.970  0.020  1.090
 G0V  C04  H8   single    0.970  0.020  1.090
 G0V  C04  H9   single    0.970  0.020  1.090
 G0V  C09  H10  single    0.970  0.020  1.090
 G0V  C10  H11  single    0.970  0.020  1.090
 G0V  C10  H12  single    0.970  0.020  1.090
 G0V  C12  H13  single    0.970  0.020  1.090
 G0V  C13  H14  single    0.970  0.020  1.090
 G0V  C13  H15  single    0.970  0.020  1.090
 G0V  C15  H16  single    0.930  0.020  1.080
 G0V  C16  H17  single    0.930  0.020  1.080
 G0V  C17  H18  single    0.930  0.020  1.080
 G0V  C18  H19  single    0.930  0.020  1.080
 G0V  C19  H20  single    0.930  0.020  1.080
 G0V  C23  H21  single    0.970  0.020  1.090
 G0V  C23  H22  single    0.970  0.020  1.090
 G0V  C24  H23  single    0.970  0.020  1.090
 G0V  C24  H24  single    0.970  0.020  1.090
 G0V  C26  H25  single    0.930  0.020  1.080
 G0V  C27  H26  single    0.930  0.020  1.080
 G0V  C28  H27  single    0.930  0.020  1.080
 G0V  C30  H28  single    0.930  0.020  1.080
 G0V  C31  H29  single    0.970  0.020  1.090
 G0V  C31  H30  single    0.970  0.020  1.090
 G0V  C33  H31  single    0.930  0.020  1.080
 G0V  C34  H32  single    0.930  0.020  1.080
 G0V  C35  H33  single    0.930  0.020  1.080
 G0V  C36  H34  single    0.930  0.020  1.080
 G0V  C37  H35  single    0.930  0.020  1.080
 G0V  N08  H36  single    0.860  0.020  1.020
 G0V  N22  H37  single    0.860  0.020  1.020

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
 G0V  H3   C01  H2   108.02  3.000
 G0V  H3   C01  H1   108.25  3.000
 G0V  H2   C01  H1   107.79  3.000
 G0V  H3   C01  C02  112.61  3.000
 G0V  H2   C01  C02  109.24  3.000
 G0V  H1   C01  C02  110.78  3.000
 G0V  O05  C02  C04  103.07  3.000
 G0V  O05  C02  C03  110.92  3.000
 G0V  C04  C02  C03  109.68  3.000
 G0V  O05  C02  C01  110.94  3.000
 G0V  C04  C02  C01  109.64  3.000
 G0V  C03  C02  C01  112.20  3.000
 G0V  H6   C03  H5   108.67  3.000
 G0V  H6   C03  H4   107.77  3.000
 G0V  H5   C03  H4   107.62  3.000
 G0V  H6   C03  C02  112.49  3.000
 G0V  H5   C03  C02  110.84  3.000
 G0V  H4   C03  C02  109.30  3.000
 G0V  H9   C04  H8   107.87  3.000
 G0V  H9   C04  H7   107.76  3.000
 G0V  H8   C04  H7   108.46  3.000
 G0V  H9   C04  C02  109.72  3.000
 G0V  H8   C04  C02  111.49  3.000
 G0V  H7   C04  C02  111.40  3.000
 G0V  O07  C06  O05  125.74  3.000
 G0V  O07  C06  N08  124.48  3.000
 G0V  O05  C06  N08  109.76  3.000
 G0V  H10  C09  N08  107.17  3.000
 G0V  H10  C09  C31  108.78  3.000
 G0V  N08  C09  C31  111.55  3.000
 G0V  H10  C09  C10  108.21  3.000
 G0V  C31  C09  C10  110.73  3.000
 G0V  N08  C09  C10  110.26  3.000
 G0V  H12  C10  H11  107.77  3.000
 G0V  H12  C10  S11  109.30  3.000
 G0V  H11  C10  S11  110.38  3.000
 G0V  H12  C10  C09  109.47  3.000
 G0V  H11  C10  C09  110.84  3.000
 G0V  S11  C10  C09  109.06  3.000
 G0V  H13  C12  S11  108.23  3.000
 G0V  H13  C12  C20  110.62  3.000
 G0V  S11  C12  C20  106.39  3.000
 G0V  H13  C12  C13  109.37  3.000
 G0V  S11  C12  C13  112.53  3.000
 G0V  C20  C12  C13  109.67  3.000
 G0V  H15  C13  H14  107.03  3.000
 G0V  H15  C13  C14  110.47  3.000
 G0V  H14  C13  C14  110.70  3.000
 G0V  H15  C13  C12  108.46  3.000
 G0V  H14  C13  C12  108.89  3.000
 G0V  C14  C13  C12  111.16  3.000
 G0V  C19  C14  C15  118.59  3.000
 G0V  C15  C14  C13  120.72  3.000
 G0V  C19  C14  C13  120.57  3.000
 G0V  H16  C15  C16  119.60  3.000
 G0V  H16  C15  C14  119.57  3.000
 G0V  C16  C15  C14  120.82  3.000
 G0V  H17  C16  C17  120.12  3.000
 G0V  H17  C16  C15  119.76  3.000
 G0V  C17  C16  C15  120.12  3.000
 G0V  H18  C17  C18  120.22  3.000
 G0V  H18  C17  C16  120.23  3.000
 G0V  C18  C17  C16  119.55  3.000
 G0V  H19  C18  C19  119.73  3.000
 G0V  H19  C18  C17  120.15  3.000
 G0V  C19  C18  C17  120.12  3.000
 G0V  H20  C19  C18  119.56  3.000
 G0V  H20  C19  C14  119.64  3.000
 G0V  C18  C19  C14  120.80  3.000
 G0V  O21  C20  N22  123.98  3.000
 G0V  N22  C20  C12  114.83  3.000
 G0V  O21  C20  C12  121.16  3.000
 G0V  H22  C23  H21  107.21  3.000
 G0V  H22  C23  N22  110.67  3.000
 G0V  H21  C23  N22  108.87  3.000
 G0V  H22  C23  C24  109.98  3.000
 G0V  H21  C23  C24  109.91  3.000
 G0V  N22  C23  C24  110.15  3.000
 G0V  H24  C24  H23  107.03  3.000
 G0V  H24  C24  C25  109.81  3.000
 G0V  H23  C24  C25  110.27  3.000
 G0V  H24  C24  C23  109.50  3.000
 G0V  H23  C24  C23  109.22  3.000
 G0V  C25  C24  C23  110.92  3.000
 G0V  C30  C25  C26  117.05  3.000
 G0V  C30  C25  C24  120.96  3.000
 G0V  C26  C25  C24  121.96  3.000
 G0V  H25  C26  C27  120.36  3.000
 G0V  H25  C26  C25  120.24  3.000
 G0V  C27  C26  C25  119.40  3.000
 G0V  H26  C27  C28  120.34  3.000
 G0V  H26  C27  C26  121.18  3.000
 G0V  C28  C27  C26  118.48  3.000
 G0V  H27  C28  N29  116.68  3.000
 G0V  H27  C28  C27  120.29  3.000
 G0V  N29  C28  C27  123.03  3.000
 G0V  H28  C30  N29  116.31  3.000
 G0V  H28  C30  C25  119.49  3.000
 G0V  N29  C30  C25  124.20  3.000
 G0V  H30  C31  H29  106.71  3.000
 G0V  H30  C31  C32  110.30  3.000
 G0V  H29  C31  C32  110.40  3.000
 G0V  H30  C31  C09  109.20  3.000
 G0V  H29  C31  C09  108.33  3.000
 G0V  C32  C31  C09  111.76  3.000
 G0V  C37  C32  C33  118.47  3.000
 G0V  C37  C32  C31  120.79  3.000
 G0V  C33  C32  C31  120.68  3.000
 G0V  H31  C33  C34  119.61  3.000
 G0V  H31  C33  C32  119.52  3.000
 G0V  C34  C33  C32  120.87  3.000
 G0V  H32  C34  C35  120.06  3.000
 G0V  H32  C34  C33  119.81  3.000
 G0V  C35  C34  C33  120.13  3.000
 G0V  H33  C35  C36  120.27  3.000
 G0V  H33  C35  C34  120.21  3.000
 G0V  C36  C35  C34  119.52  3.000
 G0V  H34  C36  C37  119.71  3.000
 G0V  H34  C36  C35  120.19  3.000
 G0V  C37  C36  C35  120.10  3.000
 G0V  H35  C37  C36  119.53  3.000
 G0V  H35  C37  C32  119.57  3.000
 G0V  C36  C37  C32  120.89  3.000
 G0V  H36  N08  C09  117.35  3.000
 G0V  H36  N08  C06  117.42  3.000
 G0V  C09  N08  C06  122.57  3.000
 G0V  H37  N22  C23  117.53  3.000
 G0V  H37  N22  C20  118.27  3.000
 G0V  C23  N22  C20  123.82  3.000
 G0V  C30  N29  C28  117.85  3.000
 G0V  C06  O05  C02  122.42  3.000
 G0V  C12  S11  C10  100.14  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
 G0V  CONST_01  C17  C18  C19  C14    0.00   0.0  0
 G0V  CONST_02  C17  C16  C15  C14    0.00   0.0  0
 G0V  CONST_03  C18  C17  C16  C15    0.00   0.0  0
 G0V  CONST_04  C18  C19  C14  C15    0.00   0.0  0
 G0V  CONST_05  C19  C18  C17  C16    0.00   0.0  0
 G0V  CONST_06  C19  C14  C15  C16    0.00   0.0  0
 G0V  CONST_07  C28  C27  C26  C25    0.00   0.0  0
 G0V  CONST_08  C28  N29  C30  C25    0.00   0.0  0
 G0V  CONST_09  N29  C28  C27  C26    0.00   0.0  0
 G0V  CONST_10  N29  C30  C25  C26    0.00   0.0  0
 G0V  CONST_11  C30  N29  C28  C27    0.00   0.0  0
 G0V  CONST_12  C30  C25  C26  C27    0.00   0.0  0
 G0V  CONST_13  C35  C34  C33  C32    0.00   0.0  0
 G0V  CONST_14  C35  C36  C37  C32    0.00   0.0  0
 G0V  CONST_15  C36  C37  C32  C33    0.00   0.0  0
 G0V  CONST_16  C36  C35  C34  C33    0.00   0.0  0
 G0V  CONST_17  C37  C32  C33  C34    0.00   0.0  0
 G0V  CONST_18  C37  C36  C35  C34    0.00   0.0  0
 G0V  CONST_19  C18  C19  C14  C13  180.00   0.0  0
 G0V  CONST_20  C16  C15  C14  C13  180.00   0.0  0
 G0V  CONST_21  C27  C26  C25  C24  180.00   0.0  0
 G0V  CONST_22  N29  C30  C25  C24  180.00   0.0  0
 G0V  CONST_23  C34  C33  C32  C31  180.00   0.0  0
 G0V  CONST_24  C36  C37  C32  C31  180.00   0.0  0
 G0V  CONST_25  H19  C18  C19  C14  180.00   0.0  0
 G0V  CONST_26  H17  C16  C15  C14  180.00   0.0  0
 G0V  CONST_27  H18  C17  C16  C15  180.00   0.0  0
 G0V  CONST_28  H20  C19  C14  C15  180.00   0.0  0
 G0V  CONST_29  H16  C15  C16  C17  180.00   0.0  0
 G0V  CONST_30  H26  C27  C26  C25  180.00   0.0  0
 G0V  CONST_31  H27  C28  C27  C26  180.00   0.0  0
 G0V  CONST_32  H28  C30  C25  C26  180.00   0.0  0
 G0V  CONST_33  H25  C26  C27  C28  180.00   0.0  0
 G0V  CONST_34  H32  C34  C33  C32  180.00   0.0  0
 G0V  CONST_35  H34  C36  C37  C32  180.00   0.0  0
 G0V  CONST_36  H35  C37  C32  C33  180.00   0.0  0
 G0V  CONST_37  H33  C35  C34  C33  180.00   0.0  0
 G0V  CONST_38  H31  C33  C34  C35  180.00   0.0  0
 G0V  CONST_39  C23  N22  C20  C12  180.00   0.0  0
 G0V  CONST_40  O21  C20  N22  C23    0.00   0.0  0
 G0V  CONST_41  H37  N22  C20  C12    0.00   0.0  0
 G0V  Var_01    C33  C32  C31  C09   84.47  30.0  2
 G0V  Var_02    C19  C14  C13  C12  -78.19  30.0  2
 G0V  Var_03    C26  C25  C24  C23   88.81  30.0  2
 G0V  Var_04    N22  C23  C24  C25  179.27  30.0  3
 G0V  Var_05    O07  C06  O05  C02    2.63  30.0  3
 G0V  Var_06    O05  C06  N08  C09  168.52  30.0  2
 G0V  Var_07    C24  C23  N22  C20  146.68  30.0  3
 G0V  Var_08    H4   C03  C02  C01   63.78  30.0  3
 G0V  Var_09    H7   C04  C02  C01   57.01  30.0  3
 G0V  Var_10    H1   C01  C02  C03  175.64  30.0  3
 G0V  Var_11    H11  C10  S11  C12   86.19  30.0  1

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
 G0V  chir_01  C09  N08  C31  C10  positiv
 G0V  chir_02  C12  S11  C13  C20  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
 G0V  plan-1  C13  0.020
 G0V  plan-1  C14  0.020
 G0V  plan-1  C15  0.020
 G0V  plan-1  C16  0.020
 G0V  plan-1  C17  0.020
 G0V  plan-1  C18  0.020
 G0V  plan-1  C19  0.020
 G0V  plan-1  H16  0.020
 G0V  plan-1  H17  0.020
 G0V  plan-1  H18  0.020
 G0V  plan-1  H19  0.020
 G0V  plan-1  H20  0.020
 G0V  plan-2  C24  0.020
 G0V  plan-2  C25  0.020
 G0V  plan-2  C26  0.020
 G0V  plan-2  C27  0.020
 G0V  plan-2  C28  0.020
 G0V  plan-2  C30  0.020
 G0V  plan-2  N29  0.020
 G0V  plan-2  H25  0.020
 G0V  plan-2  H26  0.020
 G0V  plan-2  H27  0.020
 G0V  plan-2  H28  0.020
 G0V  plan-3  C31  0.020
 G0V  plan-3  C32  0.020
 G0V  plan-3  C33  0.020
 G0V  plan-3  C34  0.020
 G0V  plan-3  C35  0.020
 G0V  plan-3  C36  0.020
 G0V  plan-3  C37  0.020
 G0V  plan-3  H31  0.020
 G0V  plan-3  H32  0.020
 G0V  plan-3  H33  0.020
 G0V  plan-3  H34  0.020
 G0V  plan-3  H35  0.020
 G0V  plan-4  C12  0.020
 G0V  plan-4  C20  0.020
 G0V  plan-4  C23  0.020
 G0V  plan-4  N22  0.020
 G0V  plan-4  O21  0.020
 G0V  plan-4  H37  0.020
 G0V  plan-5  C06  0.020
 G0V  plan-5  N08  0.020
 G0V  plan-5  O05  0.020
 G0V  plan-5  O07  0.020

