# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:51:53 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (2S)-2-(2-carboxyethyl)-6-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1
#
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
 G0T  G0T  '(2S)-2-(2-carboxyethyl)-6-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  72  40  .  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_G0T
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
 G0T  C1   C  CR16  0  -0.256   5.1045   4.0953   1.2559
 G0T  C2   C  CR16  0  -0.235   4.2447   5.1638   1.4441
 G0T  C3   C  CR16  0  -0.277   4.7127   3.0458   0.4401
 G0T  C4   C  CR16  0  -0.295   3.0124   5.1687   0.8073
 G0T  C5   C  CR16  0  -0.338  -3.3240   2.7914  -0.2118
 G0T  C6   C  CR16  0  -0.277   5.1830  -2.2204  -0.7031
 G0T  C7   C  CR16  0  -0.268   2.9575  -2.3102   0.1550
 G0T  C8   C  CR16  0  -0.352  -4.2589   1.7837  -0.0297
 G0T  C9   C  CR16  0  -0.372   5.5417  -3.3197   0.0694
 G0T  C10  C  CR16  0  -0.328   3.2947  -3.4027   0.9301
 G0T  C11  C  CR6   0  -0.062   3.4717   3.0426  -0.1993
 G0T  C12  C  CR6   0  -0.181  -1.6837   1.1711  -0.8561
 G0T  C13  C  CR6   0   0.006   3.8969  -1.7015  -0.6788
 G0T  C14  C  CR6   0   0.099   2.6024   4.1313  -0.0263
 G0T  C15  C  CR6   0   0.110  -2.0309   2.5038  -0.6269
 G0T  C16  C  CR6   0   0.311  -3.9142   0.4617  -0.2583
 G0T  C17  C  CR6   0   0.339  -2.6143   0.1531  -0.6711
 G0T  C18  C  CR6   0   0.375   4.5931  -3.9194   0.8930
 G0T  C19  C  C     0   0.552   3.1713   1.8943  -1.1105
 G0T  C21  C  C     0   0.555  -7.6230  -3.6453   0.9526
 G0T  C22  C  CH2   0  -0.186  -3.3075  -2.0401  -1.0631
 G0T  C23  C  CH1   0  -0.020  -4.3397  -1.8288   0.0252
 G0T  C24  C  CH3   0  -0.436   6.1312  -5.5462   1.6761
 G0T  C25  C  CH2   0  -0.317   3.5332  -0.5003  -1.5034
 G0T  C26  C  CH2   0  -0.344   1.2454   4.2640  -0.6740
 G0T  C27  C  CH2   0  -0.352  -1.0271   3.6089  -0.8212
 G0T  C28  C  CH3   0  -0.519   0.1166   3.3603   1.2677
 G0T  C30  C  CH2   0  -0.460  -5.4980  -2.7951  -0.1018
 G0T  N1   N  NH1   0  -0.618   3.5741   0.6988  -0.6810
 G0T  N2   N  NT    0  -0.404   0.2444   3.3335  -0.1744
 G0T  O1   O  OH1   0  -0.624   0.0764   1.3397  -2.3897
 G0T  O2   O  OH1   0  -0.596  -8.4911  -3.4891   1.9470
 G0T  O3   O  O     0  -0.541   2.6468   2.0511  -2.2180
 G0T  O4   O  O     0  -0.431   0.4048   0.0842  -0.5650
 G0T  O5   O  O     0  -0.444  -7.7237  -4.5123   0.1208
 G0T  O6   O  O2    0  -0.471  -2.2386  -1.1182  -0.9253
 G0T  O7   O  O2    0  -0.487  -4.8464  -0.5005  -0.0695
 G0T  O8   O  O2    0  -0.470   4.8319  -4.9887   1.6749
 G0T  H1   H  HCR6  0   0.264   6.0760   4.0761   1.7312
 G0T  H2   H  HCR6  0   0.264   4.5286   5.9936   2.0781
 G0T  H3   H  HCR6  0   0.266   5.4062   2.2304   0.2782
 G0T  H4   H  HCR6  0   0.259   2.3396   6.0038   0.9602
 G0T  H5   H  HCR6  0   0.255  -3.6036   3.8174  -0.0086
 G0T  H6   H  HCR6  0   0.257   5.9313  -1.7652  -1.3412
 G0T  H7   H  HCR6  0   0.264   1.9460  -1.9256   0.1947
 G0T  H8   H  HCR6  0   0.269  -5.2634   2.0185   0.2994
 G0T  H9   H  HCR6  0   0.279   6.5566  -3.6883   0.0127
 G0T  H10  H  HCR6  0   0.263   2.5551  -3.8685   1.5694
 G0T  H11  H  HCH2  0   0.262  -2.8734  -3.0362  -0.9905
 G0T  H12  H  HCH2  0   0.241  -3.7716  -1.9364  -2.0507
 G0T  H13  H  HCH1  0   0.252  -3.8575  -1.9561   1.0040
 G0T  H14  H  HCH3  0   0.228   6.4229  -5.9061   0.6860
 G0T  H15  H  HCH3  0   0.229   6.8815  -4.8322   2.0262
 G0T  H16  H  HCH3  0   0.260   6.1050  -6.3901   2.3608
 G0T  H17  H  HCH2  0   0.259   4.2338  -0.3953  -2.3354
 G0T  H18  H  HCH2  0   0.260   2.5371  -0.6205  -1.9273
 G0T  H19  H  HCH2  0   0.216   0.9194   5.3058  -0.5214
 G0T  H20  H  HCH2  0   0.257   1.3288   4.1202  -1.7516
 G0T  H21  H  HCH2  0   0.259  -0.8412   3.7445  -1.8894
 G0T  H22  H  HCH2  0   0.225  -1.4677   4.5560  -0.4678
 G0T  H23  H  HCH3  0   0.195  -0.1591   4.3515   1.6604
 G0T  H24  H  HCH3  0   0.242  -0.6493   2.6520   1.5829
 G0T  H25  H  HCH3  0   0.241   1.0511   3.0607   1.7404
 G0T  H26  H  HCH2  0   0.290  -6.9873  -1.6283   0.9627
 G0T  H27  H  HCH2  0   0.283  -6.0480  -2.6783   1.9872
 G0T  H28  H  HCH2  0   0.249  -5.9650  -2.6819  -1.0833
 G0T  H29  H  HCH2  0   0.255  -5.0858  -3.8058  -0.0640
 G0T  H30  H  HNH1  0   0.412   3.9152   0.6047   0.2621
 G0T  H32  H  HOH1  0   0.491   1.0612   1.3906  -2.4511
 G0T  H33  H  HOH1  0   0.479  -9.1861  -4.1615   1.8877
 G0T  C20  C  C     0   0.476  -0.2861   0.8114  -1.2351
 G0T  C29  C  CH2   0  -0.585  -6.5262  -2.6186   1.0044

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
 G0T  C1   C3   aromatic  1.386  0.020  1.386
 G0T  C1   C2   aromatic  1.384  0.020  1.384
 G0T  C3   C11  aromatic  1.396  0.020  1.396
 G0T  C2   C4   aromatic  1.387  0.020  1.387
 G0T  C11  C19  single    1.496  0.020  1.496
 G0T  C11  C14  aromatic  1.404  0.020  1.404
 G0T  C4   C14  aromatic  1.393  0.020  1.393
 G0T  N1   C19  single    1.333  0.020  1.333
 G0T  N1   C25  single    1.455  0.020  1.455
 G0T  C19  O3   double    1.235  0.020  1.235
 G0T  C14  C26  single    1.509  0.020  1.509
 G0T  C25  C13  single    1.502  0.020  1.502
 G0T  O4   C20  double    1.206  0.020  1.206
 G0T  C7   C13  aromatic  1.396  0.020  1.396
 G0T  C7   C10  aromatic  1.381  0.020  1.381
 G0T  O1   C20  single    1.320  0.020  1.320
 G0T  C13  C6   aromatic  1.387  0.020  1.387
 G0T  C26  N2   single    1.455  0.020  1.455
 G0T  C20  C12  single    1.492  0.020  1.492
 G0T  N2   C27  single    1.453  0.020  1.453
 G0T  N2   C28  single    1.448  0.020  1.448
 G0T  C27  C15  single    1.506  0.020  1.506
 G0T  C10  C18  aromatic  1.398  0.020  1.398
 G0T  C6   C9   aromatic  1.391  0.020  1.391
 G0T  C12  C15  aromatic  1.396  0.020  1.396
 G0T  C12  C17  aromatic  1.392  0.020  1.392
 G0T  C15  C5   aromatic  1.388  0.020  1.388
 G0T  C18  C9   aromatic  1.392  0.020  1.392
 G0T  C18  O8   single    1.346  0.020  1.346
 G0T  O6   C17  single    1.350  0.020  1.350
 G0T  O6   C22  single    1.418  0.020  1.418
 G0T  C17  C16  aromatic  1.398  0.020  1.398
 G0T  C5   C8   aromatic  1.387  0.020  1.387
 G0T  C24  O8   single    1.414  0.020  1.414
 G0T  C22  C23  single    1.515  0.020  1.515
 G0T  C16  C8   aromatic  1.385  0.020  1.385
 G0T  C16  O7   single    1.353  0.020  1.353
 G0T  C23  O7   single    1.425  0.020  1.425
 G0T  C23  C30  single    1.514  0.020  1.514
 G0T  C30  C29  single    1.521  0.020  1.521
 G0T  O5   C21  double    1.206  0.020  1.206
 G0T  C29  C21  single    1.503  0.020  1.503
 G0T  C21  O2   single    1.329  0.020  1.329
 G0T  C1   H1   single    0.930  0.020  1.080
 G0T  C2   H2   single    0.930  0.020  1.080
 G0T  C3   H3   single    0.930  0.020  1.080
 G0T  C4   H4   single    0.930  0.020  1.080
 G0T  C5   H5   single    0.930  0.020  1.080
 G0T  C6   H6   single    0.930  0.020  1.080
 G0T  C7   H7   single    0.930  0.020  1.080
 G0T  C8   H8   single    0.930  0.020  1.080
 G0T  C9   H9   single    0.930  0.020  1.080
 G0T  C10  H10  single    0.930  0.020  1.080
 G0T  C22  H11  single    0.970  0.020  1.090
 G0T  C22  H12  single    0.970  0.020  1.090
 G0T  C23  H13  single    0.970  0.020  1.090
 G0T  C24  H14  single    0.970  0.020  1.090
 G0T  C24  H15  single    0.970  0.020  1.090
 G0T  C24  H16  single    0.970  0.020  1.090
 G0T  C25  H17  single    0.970  0.020  1.090
 G0T  C25  H18  single    0.970  0.020  1.090
 G0T  C26  H19  single    0.970  0.020  1.090
 G0T  C26  H20  single    0.970  0.020  1.090
 G0T  C27  H21  single    0.970  0.020  1.090
 G0T  C27  H22  single    0.970  0.020  1.090
 G0T  C28  H23  single    0.970  0.020  1.090
 G0T  C28  H24  single    0.970  0.020  1.090
 G0T  C28  H25  single    0.970  0.020  1.090
 G0T  C29  H26  single    0.970  0.020  1.090
 G0T  C29  H27  single    0.970  0.020  1.090
 G0T  C30  H28  single    0.970  0.020  1.090
 G0T  C30  H29  single    0.970  0.020  1.090
 G0T  N1   H30  single    0.860  0.020  1.020
 G0T  O1   H32  single    0.850  0.020  0.980
 G0T  O2   H33  single    0.850  0.020  0.980

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
 G0T  H1   C1   C3   119.94  3.000
 G0T  H1   C1   C2   120.78  3.000
 G0T  C3   C1   C2   119.27  3.000
 G0T  H2   C2   C4   119.96  3.000
 G0T  H2   C2   C1   120.57  3.000
 G0T  C4   C2   C1   119.48  3.000
 G0T  H3   C3   C11  119.95  3.000
 G0T  H3   C3   C1   118.51  3.000
 G0T  C11  C3   C1   121.51  3.000
 G0T  H4   C4   C14  118.42  3.000
 G0T  H4   C4   C2   119.32  3.000
 G0T  C14  C4   C2   122.26  3.000
 G0T  H5   C5   C15  119.54  3.000
 G0T  H5   C5   C8   119.34  3.000
 G0T  C15  C5   C8   121.11  3.000
 G0T  H6   C6   C13  119.57  3.000
 G0T  H6   C6   C9   118.75  3.000
 G0T  C13  C6   C9   121.68  3.000
 G0T  H7   C7   C13  119.71  3.000
 G0T  H7   C7   C10  119.23  3.000
 G0T  C13  C7   C10  121.06  3.000
 G0T  H8   C8   C16  119.20  3.000
 G0T  H8   C8   C5   120.52  3.000
 G0T  C16  C8   C5   120.27  3.000
 G0T  H9   C9   C18  121.59  3.000
 G0T  H9   C9   C6   118.84  3.000
 G0T  C18  C9   C6   119.57  3.000
 G0T  H10  C10  C18  119.41  3.000
 G0T  H10  C10  C7   120.31  3.000
 G0T  C18  C10  C7   120.28  3.000
 G0T  C19  C11  C14  123.09  3.000
 G0T  C14  C11  C3   119.48  3.000
 G0T  C19  C11  C3   117.33  3.000
 G0T  C20  C12  C17  118.93  3.000
 G0T  C17  C12  C15  120.67  3.000
 G0T  C20  C12  C15  120.32  3.000
 G0T  C25  C13  C7   120.92  3.000
 G0T  C7   C13  C6   118.12  3.000
 G0T  C25  C13  C6   120.94  3.000
 G0T  C26  C14  C11  124.88  3.000
 G0T  C26  C14  C4   117.13  3.000
 G0T  C11  C14  C4   117.98  3.000
 G0T  C27  C15  C12  120.91  3.000
 G0T  C12  C15  C5   118.59  3.000
 G0T  C27  C15  C5   120.50  3.000
 G0T  O7   C16  C17  121.65  3.000
 G0T  O7   C16  C8   118.96  3.000
 G0T  C17  C16  C8   119.38  3.000
 G0T  O6   C17  C16  121.48  3.000
 G0T  C16  C17  C12  119.96  3.000
 G0T  O6   C17  C12  118.54  3.000
 G0T  O8   C18  C10  116.30  3.000
 G0T  O8   C18  C9   124.40  3.000
 G0T  C10  C18  C9   119.30  3.000
 G0T  O3   C19  N1   122.08  3.000
 G0T  O3   C19  C11  122.25  3.000
 G0T  N1   C19  C11  115.57  3.000
 G0T  O5   C21  O2   123.10  3.000
 G0T  O2   C21  C29  111.75  3.000
 G0T  O5   C21  C29  125.16  3.000
 G0T  H12  C22  H11  108.38  3.000
 G0T  H12  C22  O6   110.19  3.000
 G0T  H11  C22  O6   106.72  3.000
 G0T  H12  C22  C23  110.21  3.000
 G0T  H11  C22  C23  110.57  3.000
 G0T  O6   C22  C23  110.68  3.000
 G0T  H13  C23  O7   108.86  3.000
 G0T  H13  C23  C30  109.67  3.000
 G0T  O7   C23  C30  108.51  3.000
 G0T  H13  C23  C22  108.96  3.000
 G0T  C30  C23  C22  111.84  3.000
 G0T  O7   C23  C22  108.94  3.000
 G0T  H16  C24  H15  108.78  3.000
 G0T  H16  C24  H14  108.74  3.000
 G0T  H15  C24  H14  108.78  3.000
 G0T  H16  C24  O8   106.53  3.000
 G0T  H15  C24  O8   111.93  3.000
 G0T  H14  C24  O8   111.97  3.000
 G0T  H18  C25  H17  107.49  3.000
 G0T  H18  C25  N1   109.67  3.000
 G0T  H17  C25  N1   109.47  3.000
 G0T  H18  C25  C13  110.30  3.000
 G0T  H17  C25  C13  109.86  3.000
 G0T  N1   C25  C13  110.01  3.000
 G0T  H20  C26  H19  106.51  3.000
 G0T  H20  C26  N2   107.92  3.000
 G0T  H19  C26  N2   110.69  3.000
 G0T  H20  C26  C14  110.10  3.000
 G0T  H19  C26  C14  106.83  3.000
 G0T  N2   C26  C14  114.51  3.000
 G0T  H22  C27  H21  105.95  3.000
 G0T  H22  C27  N2   111.70  3.000
 G0T  H21  C27  N2   108.04  3.000
 G0T  H22  C27  C15  108.83  3.000
 G0T  H21  C27  C15  109.31  3.000
 G0T  N2   C27  C15  112.76  3.000
 G0T  H25  C28  H24  107.38  3.000
 G0T  H25  C28  H23  107.92  3.000
 G0T  H24  C28  H23  107.81  3.000
 G0T  H25  C28  N2   110.57  3.000
 G0T  H24  C28  N2   109.76  3.000
 G0T  H23  C28  N2   113.20  3.000
 G0T  H29  C30  H28  106.75  3.000
 G0T  H29  C30  C29  109.72  3.000
 G0T  H28  C30  C29  110.64  3.000
 G0T  H29  C30  C23  107.40  3.000
 G0T  H28  C30  C23  109.64  3.000
 G0T  C29  C30  C23  112.47  3.000
 G0T  H30  N1   C25  117.50  3.000
 G0T  H30  N1   C19  119.20  3.000
 G0T  C25  N1   C19  123.29  3.000
 G0T  C28  N2   C27  111.26  3.000
 G0T  C28  N2   C26  113.01  3.000
 G0T  C27  N2   C26  109.15  3.000
 G0T  H32  O1   C20  110.41  3.000
 G0T  H33  O2   C21  109.95  3.000
 G0T  C22  O6   C17  114.88  3.000
 G0T  C23  O7   C16  115.29  3.000
 G0T  C24  O8   C18  118.48  3.000
 G0T  O4   C20  O1   124.72  3.000
 G0T  O1   C20  C12  112.51  3.000
 G0T  O4   C20  C12  122.73  3.000
 G0T  H27  C29  H26  105.54  3.000
 G0T  H27  C29  C30  110.58  3.000
 G0T  H26  C29  C30  111.26  3.000
 G0T  H27  C29  C21  108.21  3.000
 G0T  H26  C29  C21  108.03  3.000
 G0T  C30  C29  C21  112.89  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
 G0T  CONST_01  C14  C11  C3   C1      0.00   0.0  0
 G0T  CONST_02  C14  C4   C2   C1      0.00   0.0  0
 G0T  CONST_03  C11  C3   C1   C2      0.00   0.0  0
 G0T  CONST_04  C11  C14  C4   C2      0.00   0.0  0
 G0T  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 G0T  CONST_06  C4   C14  C11  C3      0.00   0.0  0
 G0T  CONST_07  C17  C12  C15  C5      0.00   0.0  0
 G0T  CONST_08  C17  C16  C8   C5      0.00   0.0  0
 G0T  CONST_09  C10  C7   C13  C6      0.00   0.0  0
 G0T  CONST_10  C10  C18  C9   C6      0.00   0.0  0
 G0T  CONST_11  C9   C6   C13  C7      0.00   0.0  0
 G0T  CONST_12  C9   C18  C10  C7      0.00   0.0  0
 G0T  CONST_13  C12  C15  C5   C8      0.00   0.0  0
 G0T  CONST_14  C12  C17  C16  C8      0.00   0.0  0
 G0T  CONST_15  C18  C10  C7   C13     0.00   0.0  0
 G0T  CONST_16  C18  C9   C6   C13     0.00   0.0  0
 G0T  CONST_17  C16  C17  C12  C15     0.00   0.0  0
 G0T  CONST_18  C16  C8   C5   C15     0.00   0.0  0
 G0T  CONST_19  C19  C11  C3   C1    180.00   0.0  0
 G0T  CONST_20  C26  C14  C4   C2    180.00   0.0  0
 G0T  CONST_21  C26  C14  C11  C3    180.00   0.0  0
 G0T  CONST_22  C19  C11  C14  C4    180.00   0.0  0
 G0T  CONST_23  C20  C12  C15  C5    180.00   0.0  0
 G0T  CONST_24  O8   C18  C9   C6    180.00   0.0  0
 G0T  CONST_25  O8   C18  C10  C7    180.00   0.0  0
 G0T  CONST_26  C27  C15  C5   C8    180.00   0.0  0
 G0T  CONST_27  C25  C13  C6   C9    180.00   0.0  0
 G0T  CONST_28  C25  C13  C7   C10   180.00   0.0  0
 G0T  CONST_29  C20  C12  C17  C16   180.00   0.0  0
 G0T  CONST_30  C27  C15  C12  C17   180.00   0.0  0
 G0T  CONST_31  O6   C17  C12  C20     0.00   0.0  0
 G0T  CONST_32  H4   C4   C2   C1    180.00   0.0  0
 G0T  CONST_33  H3   C3   C1   C2    180.00   0.0  0
 G0T  CONST_34  H2   C2   C1   C3    180.00   0.0  0
 G0T  CONST_35  H1   C1   C2   C4    180.00   0.0  0
 G0T  CONST_36  H7   C7   C13  C6    180.00   0.0  0
 G0T  CONST_37  H6   C6   C13  C7    180.00   0.0  0
 G0T  CONST_38  H10  C10  C18  C9    180.00   0.0  0
 G0T  CONST_39  H9   C9   C18  C10   180.00   0.0  0
 G0T  CONST_40  H5   C5   C15  C12   180.00   0.0  0
 G0T  CONST_41  H8   C8   C5   C15   180.00   0.0  0
 G0T  CONST_42  C25  N1   C19  C11   180.00   0.0  0
 G0T  CONST_43  H30  N1   C19  C11     0.00   0.0  0
 G0T  CONST_45  O3   C19  N1   C25     0.00   0.0  0
 G0T  CONST_46  H33  O2   C21  C29   180.00   0.0  0
 G0T  Var_01    C23  C22  O6   C17   -44.54  30.0  1
 G0T  Var_02    N1   C19  C11  C3     40.18  30.0  2
 G0T  Var_03    N2   C26  C14  C4   -110.55  30.0  2
 G0T  Var_04    N2   C27  C15  C5    131.36  30.0  1
 G0T  Var_05    N1   C25  C13  C6    -98.30  30.0  2
 G0T  Var_06    O4   C20  C12  C15   119.15  30.0  3
 G0T  Var_07    C19  N1   C25  C13  -173.21  30.0  1
 G0T  Var_08    C27  N2   C26  C14   176.97  30.0  3
 G0T  Var_09    C26  N2   C27  C15   166.05  30.0  3
 G0T  Var_10    C23  C30  C29  C21  -175.33  30.0  2
 G0T  Var_11    H14  C24  O8   C18   -60.96  30.0  3
 G0T  Var_12    O5   C21  C29  C30    -1.51  30.0  3
 G0T  Var_13    H23  C28  N2   C26    59.07  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
 G0T  chir_01  C23  C22  O7  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
 G0T  plan-1  C1   0.020
 G0T  plan-1  C2   0.020
 G0T  plan-1  C3   0.020
 G0T  plan-1  C4   0.020
 G0T  plan-1  C11  0.020
 G0T  plan-1  C14  0.020
 G0T  plan-1  C19  0.020
 G0T  plan-1  C26  0.020
 G0T  plan-1  H1   0.020
 G0T  plan-1  H2   0.020
 G0T  plan-1  H3   0.020
 G0T  plan-1  H4   0.020
 G0T  plan-2  C6   0.020
 G0T  plan-2  C7   0.020
 G0T  plan-2  C9   0.020
 G0T  plan-2  C10  0.020
 G0T  plan-2  C13  0.020
 G0T  plan-2  C18  0.020
 G0T  plan-2  C25  0.020
 G0T  plan-2  O8   0.020
 G0T  plan-2  H6   0.020
 G0T  plan-2  H7   0.020
 G0T  plan-2  H9   0.020
 G0T  plan-2  H10  0.020
 G0T  plan-3  C5   0.020
 G0T  plan-3  C8   0.020
 G0T  plan-3  C12  0.020
 G0T  plan-3  C15  0.020
 G0T  plan-3  C16  0.020
 G0T  plan-3  C17  0.020
 G0T  plan-3  C27  0.020
 G0T  plan-3  O6   0.020
 G0T  plan-3  O7   0.020
 G0T  plan-3  H5   0.020
 G0T  plan-3  H8   0.020
 G0T  plan-3  C20  0.020
 G0T  plan-4  C11  0.020
 G0T  plan-4  C19  0.020
 G0T  plan-4  C25  0.020
 G0T  plan-4  N1   0.020
 G0T  plan-4  O3   0.020
 G0T  plan-4  H30  0.020
 G0T  plan-5  C21  0.020
 G0T  plan-5  O2   0.020
 G0T  plan-5  O5   0.020
 G0T  plan-5  H33  0.020
 G0T  plan-5  C29  0.020
 G0T  plan-6  C12  0.020
 G0T  plan-6  O1   0.020
 G0T  plan-6  O4   0.020
 G0T  plan-6  H32  0.020
 G0T  plan-6  C20  0.020

