# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:03:58 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  70  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  -0.259   4.6009   4.2801   2.4117
 G0T  C2   C  CR16   0  -0.241   3.4816   5.0946   2.3144
 G0T  C3   C  CR16   0  -0.265   4.7583   3.2318   1.5222
 G0T  C4   C  CR16   0  -0.291   2.5337   4.8368   1.3385
 G0T  C5   C  CR16   0  -0.319  -2.8272   2.3114  -0.9641
 G0T  C6   C  CR16   0  -0.281   5.4258  -1.5468  -1.2255
 G0T  C7   C  CR16   0  -0.303   3.4404  -2.0309   0.0035
 G0T  C8   C  CR16   0  -0.370  -3.9992   1.6273  -0.6878
 G0T  C9   C  CR16   0  -0.379   6.0910  -2.5928  -0.5916
 G0T  C10  C  CR16   0  -0.337   4.0859  -3.0691   0.6491
 G0T  C11  C  CR6    0  -0.069   3.7946   2.9527   0.5514
 G0T  C12  C  CR6    0  -0.155  -1.5647   0.2739  -0.8345
 G0T  C13  C  CR6    0   0.086   4.1017  -1.2484  -0.9445
 G0T  C14  C  CR6    0   0.119   2.6579   3.7645   0.4545
 G0T  C15  C  CR6    0   0.027  -1.6015   1.6532  -1.0373
 G0T  C16  C  CR6    0   0.302  -3.9640   0.2557  -0.4798
 G0T  C17  C  CR6    0   0.306  -2.7410  -0.4137  -0.5568
 G0T  C18  C  CR6    0   0.367   5.4213  -3.3587   0.3575
 G0T  C19  C  C      0   0.468   4.1253   1.8239  -0.3815
 G0T  C21  C  C      0   0.416  -8.7259  -2.4864   1.1860
 G0T  C22  C  CH2    0  -0.183  -3.9054  -2.4350  -0.4646
 G0T  C23  C  CH1    0  -0.014  -4.9705  -1.7057   0.3290
 G0T  C25  C  CH2    0  -0.412   3.3788  -0.1163  -1.6296
 G0T  C26  C  CH2    0  -0.393   1.5710   3.5741  -0.5730
 G0T  C27  C  CH2    0  -0.328  -0.3604   2.4518  -1.3341
 G0T  C28  C  CH3    0  -0.517  -0.0181   2.7579   1.0505
 G0T  C30  C  CH2    0  -0.446  -6.3093  -2.4113   0.2764
 G0T  N1   N  NH1    0  -0.643   3.1305   1.0138  -0.7543
 G0T  N2   N  NT     0  -0.413   0.6114   2.5241  -0.2361
 G0T  O1   O  OC    -1  -0.594   0.1449  -0.7381  -2.0721
 G0T  O2   O  OC    -1  -0.631  -9.6683  -1.8720   1.7282
 G0T  O3   O  O      0  -0.492   5.2853   1.6617  -0.7480
 G0T  O4   O  O      0  -0.579   0.2252  -0.8698   0.1632
 G0T  O5   O  O      0  -0.607  -8.7618  -3.6504   0.7414
 G0T  O6   O  O2     0  -0.479  -2.6633  -1.7593  -0.3823
 G0T  O7   O  O2     0  -0.489  -5.1209  -0.3922  -0.2065
 G0T  O8   O  O2     0  -0.474   5.9723  -4.3885   1.0340
 G0T  H1   H  HCR6   0   0.259   5.3543   4.4683   3.1652
 G0T  H2   H  HCR6   0   0.260   3.3507   5.9297   2.9900
 G0T  H3   H  HCR6   0   0.258   5.6439   2.6132   1.5807
 G0T  H4   H  HCR6   0   0.256   1.6687   5.4836   1.2542
 G0T  H5   H  HCR6   0   0.241  -2.8684   3.3837  -1.1140
 G0T  H6   H  HCR6   0   0.242   5.9653  -0.9544  -1.9538
 G0T  H7   H  HCR6   0   0.282   2.3996  -1.8208   0.2258
 G0T  H8   H  HCR6   0   0.256  -4.9457   2.1503  -0.6315
 G0T  H9   H  HCR6   0   0.272   7.1239  -2.7863  -0.8487
 G0T  H10  H  HCR6   0   0.252   3.5596  -3.6697   1.3815
 G0T  H11  H  HCH2   0   0.252  -3.7483  -3.4347  -0.0608
 G0T  H12  H  HCH2   0   0.229  -4.2188  -2.5325  -1.5114
 G0T  H13  H  HCH1   0   0.235  -4.6379  -1.6239   1.3737
 G0T  H14  H  HCH3   0   0.225   7.4854  -5.0026  -0.2633
 G0T  H15  H  HCH3   0   0.226   7.9969  -3.8900   1.0249
 G0T  H16  H  HCH3   0   0.257   7.5633  -5.5621   1.4163
 G0T  H17  H  HCH2   0   0.243   3.9491   0.2133  -2.5010
 G0T  H18  H  HCH2   0   0.285   2.4041  -0.4548  -1.9770
 G0T  H19  H  HCH2   0   0.234   1.0539   4.5382  -0.7001
 G0T  H20  H  HCH2   0   0.259   2.0037   3.3302  -1.5468
 G0T  H21  H  HCH2   0   0.246   0.1597   2.0363  -2.2015
 G0T  H22  H  HCH2   0   0.215  -0.6819   3.4670  -1.6150
 G0T  H23  H  HCH3   0   0.193  -0.5646   3.7115   1.0963
 G0T  H24  H  HCH3   0   0.252  -0.7183   1.9554   1.2707
 G0T  H25  H  HCH3   0   0.243   0.7325   2.7608   1.8386
 G0T  H26  H  HCH2   0   0.228  -7.6058  -0.7256   0.6655
 G0T  H27  H  HCH2   0   0.225  -7.0344  -1.5298   2.0991
 G0T  H28  H  HCH2   0   0.222  -6.6178  -2.5290  -0.7668
 G0T  H29  H  HCH2   0   0.229  -6.1590  -3.4204   0.6664
 G0T  H30  H  HNH1   0   0.427   2.1802   1.1832  -0.4252
 G0T  C29  C  CH2    0  -0.587  -7.3967  -1.7151   1.0803
 G0T  C20  C  C      0   0.395  -0.2712  -0.5181  -0.9195
 G0T  C24  C  CH3    0  -0.434   7.3223  -4.7147   0.7788

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  1.384  0.020  1.384
 G0T  C1   C2   aromatic  1.388  0.020  1.388
 G0T  C3   C11  aromatic  1.396  0.020  1.396
 G0T  C2   C4   aromatic  1.385  0.020  1.385
 G0T  C11  C19  single    1.501  0.020  1.501
 G0T  C11  C14  aromatic  1.400  0.020  1.400
 G0T  C4   C14  aromatic  1.395  0.020  1.395
 G0T  N1   C19  single    1.336  0.020  1.336
 G0T  N1   C25  single    1.451  0.020  1.451
 G0T  C19  O3   double    1.227  0.020  1.227
 G0T  C14  C26  single    1.508  0.020  1.508
 G0T  C25  C13  single    1.508  0.020  1.508
 G0T  O4   C20  deloc     1.242  0.020  1.242
 G0T  C7   C13  aromatic  1.396  0.020  1.396
 G0T  C7   C10  aromatic  1.382  0.020  1.382
 G0T  O1   C20  deloc     1.245  0.020  1.245
 G0T  C13  C6   aromatic  1.386  0.020  1.386
 G0T  C26  N2   single    1.462  0.020  1.462
 G0T  C20  C12  single    1.519  0.020  1.519
 G0T  N2   C27  single    1.468  0.020  1.468
 G0T  N2   C28  single    1.451  0.020  1.451
 G0T  C27  C15  single    1.505  0.020  1.505
 G0T  C10  C18  aromatic  1.397  0.020  1.397
 G0T  C6   C9   aromatic  1.392  0.020  1.392
 G0T  C12  C15  aromatic  1.395  0.020  1.395
 G0T  C12  C17  aromatic  1.391  0.020  1.391
 G0T  C15  C5   aromatic  1.393  0.020  1.393
 G0T  C18  C9   aromatic  1.391  0.020  1.391
 G0T  C18  O8   single    1.350  0.020  1.350
 G0T  O6   C17  single    1.359  0.020  1.359
 G0T  O6   C22  single    1.416  0.020  1.416
 G0T  C17  C16  aromatic  1.396  0.020  1.396
 G0T  C5   C8   aromatic  1.385  0.020  1.385
 G0T  C24  O8   single    1.412  0.020  1.412
 G0T  C22  C23  single    1.515  0.020  1.515
 G0T  C16  C8   aromatic  1.388  0.020  1.388
 G0T  C16  O7   single    1.354  0.020  1.354
 G0T  C23  O7   single    1.426  0.020  1.426
 G0T  C23  C30  single    1.514  0.020  1.514
 G0T  C30  C29  single    1.521  0.020  1.521
 G0T  O5   C21  deloc     1.247  0.020  1.247
 G0T  C29  C21  single    1.540  0.020  1.540
 G0T  C21  O2   deloc     1.249  0.020  1.249
 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

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   120.01  3.000
 G0T  H1   C1   C2   120.55  3.000
 G0T  C3   C1   C2   119.43  3.000
 G0T  H2   C2   C4   120.06  3.000
 G0T  H2   C2   C1   120.45  3.000
 G0T  C4   C2   C1   119.49  3.000
 G0T  H3   C3   C11  119.23  3.000
 G0T  H3   C3   C1   119.45  3.000
 G0T  C11  C3   C1   121.32  3.000
 G0T  H4   C4   C14  118.72  3.000
 G0T  H4   C4   C2   119.36  3.000
 G0T  C14  C4   C2   121.92  3.000
 G0T  H5   C5   C15  119.58  3.000
 G0T  H5   C5   C8   118.97  3.000
 G0T  C15  C5   C8   121.45  3.000
 G0T  H6   C6   C13  119.64  3.000
 G0T  H6   C6   C9   118.63  3.000
 G0T  C13  C6   C9   121.73  3.000
 G0T  H7   C7   C13  119.02  3.000
 G0T  H7   C7   C10  119.85  3.000
 G0T  C13  C7   C10  121.13  3.000
 G0T  H8   C8   C16  119.45  3.000
 G0T  H8   C8   C5   120.77  3.000
 G0T  C16  C8   C5   119.78  3.000
 G0T  H9   C9   C18  121.55  3.000
 G0T  H9   C9   C6   118.84  3.000
 G0T  C18  C9   C6   119.61  3.000
 G0T  H10  C10  C18  119.36  3.000
 G0T  H10  C10  C7   120.34  3.000
 G0T  C18  C10  C7   120.30  3.000
 G0T  C19  C11  C14  124.87  3.000
 G0T  C14  C11  C3   119.51  3.000
 G0T  C19  C11  C3   115.49  3.000
 G0T  C20  C12  C17  118.27  3.000
 G0T  C17  C12  C15  119.72  3.000
 G0T  C20  C12  C15  122.01  3.000
 G0T  C25  C13  C7   120.16  3.000
 G0T  C7   C13  C6   118.01  3.000
 G0T  C25  C13  C6   121.84  3.000
 G0T  C26  C14  C11  124.00  3.000
 G0T  C26  C14  C4   117.69  3.000
 G0T  C11  C14  C4   118.29  3.000
 G0T  C27  C15  C12  122.11  3.000
 G0T  C12  C15  C5   118.87  3.000
 G0T  C27  C15  C5   119.02  3.000
 G0T  O7   C16  C17  122.01  3.000
 G0T  O7   C16  C8   118.79  3.000
 G0T  C17  C16  C8   119.19  3.000
 G0T  O6   C17  C16  121.17  3.000
 G0T  C16  C17  C12  120.99  3.000
 G0T  O6   C17  C12  117.83  3.000
 G0T  O8   C18  C10  116.34  3.000
 G0T  O8   C18  C9   124.43  3.000
 G0T  C10  C18  C9   119.23  3.000
 G0T  O3   C19  N1   122.71  3.000
 G0T  O3   C19  C11  119.55  3.000
 G0T  N1   C19  C11  117.73  3.000
 G0T  O5   C21  O2   126.34  3.000
 G0T  O2   C21  C29  115.76  3.000
 G0T  O5   C21  C29  117.90  3.000
 G0T  H12  C22  H11  108.25  3.000
 G0T  H12  C22  O6   110.39  3.000
 G0T  H11  C22  O6   106.84  3.000
 G0T  H12  C22  C23  109.98  3.000
 G0T  H11  C22  C23  110.42  3.000
 G0T  O6   C22  C23  110.88  3.000
 G0T  H13  C23  O7   108.68  3.000
 G0T  H13  C23  C30  109.58  3.000
 G0T  O7   C23  C30  108.83  3.000
 G0T  H13  C23  C22  108.72  3.000
 G0T  C30  C23  C22  112.27  3.000
 G0T  O7   C23  C22  108.70  3.000
 G0T  H18  C25  H17  107.86  3.000
 G0T  H18  C25  N1   106.35  3.000
 G0T  H17  C25  N1   109.61  3.000
 G0T  H18  C25  C13  109.92  3.000
 G0T  H17  C25  C13  109.80  3.000
 G0T  N1   C25  C13  113.13  3.000
 G0T  H20  C26  H19  106.16  3.000
 G0T  H20  C26  N2   107.75  3.000
 G0T  H19  C26  N2   110.31  3.000
 G0T  H20  C26  C14  110.48  3.000
 G0T  H19  C26  C14  107.85  3.000
 G0T  N2   C26  C14  114.01  3.000
 G0T  H22  C27  H21  106.67  3.000
 G0T  H22  C27  N2   109.80  3.000
 G0T  H21  C27  N2   107.29  3.000
 G0T  H22  C27  C15  107.37  3.000
 G0T  H21  C27  C15  110.30  3.000
 G0T  N2   C27  C15  115.11  3.000
 G0T  H25  C28  H24  107.42  3.000
 G0T  H25  C28  H23  108.07  3.000
 G0T  H24  C28  H23  108.14  3.000
 G0T  H25  C28  N2   110.07  3.000
 G0T  H24  C28  N2   109.87  3.000
 G0T  H23  C28  N2   113.08  3.000
 G0T  H29  C30  H28  106.24  3.000
 G0T  H29  C30  C29  109.42  3.000
 G0T  H28  C30  C29  110.58  3.000
 G0T  H29  C30  C23  107.25  3.000
 G0T  H28  C30  C23  109.42  3.000
 G0T  C29  C30  C23  113.61  3.000
 G0T  H30  N1   C25  118.91  3.000
 G0T  H30  N1   C19  120.21  3.000
 G0T  C25  N1   C19  120.88  3.000
 G0T  C28  N2   C27  112.57  3.000
 G0T  C28  N2   C26  111.92  3.000
 G0T  C27  N2   C26  107.31  3.000
 G0T  C22  O6   C17  114.50  3.000
 G0T  C23  O7   C16  115.24  3.000
 G0T  C24  O8   C18  118.42  3.000
 G0T  H27  C29  H26  105.23  3.000
 G0T  H27  C29  C30  109.39  3.000
 G0T  H26  C29  C30  110.52  3.000
 G0T  H27  C29  C21  107.81  3.000
 G0T  H26  C29  C21  108.32  3.000
 G0T  C30  C29  C21  115.09  3.000
 G0T  O4   C20  O1   128.57  3.000
 G0T  O1   C20  C12  115.37  3.000
 G0T  O4   C20  C12  116.05  3.000
 G0T  H16  C24  H15  108.61  3.000
 G0T  H16  C24  H14  108.69  3.000
 G0T  H15  C24  H14  108.73  3.000
 G0T  H16  C24  O8   106.61  3.000
 G0T  H15  C24  O8   112.02  3.000
 G0T  H14  C24  O8   112.07  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_44  O3   C19  N1   C25     0.00   0.0  0
 G0T  Var_01    C23  C22  O6   C17   -45.37  30.0  1
 G0T  Var_02    N1   C19  C11  C3    141.93  30.0  2
 G0T  Var_03    N2   C26  C14  C4   -101.30  30.0  2
 G0T  Var_04    N2   C27  C15  C5    113.36  30.0  3
 G0T  Var_05    N1   C25  C13  C6   -108.37  30.0  2
 G0T  Var_06    O4   C20  C12  C15   104.03  30.0  2
 G0T  Var_07    C19  N1   C25  C13    73.06  30.0  2
 G0T  Var_08    C27  N2   C26  C14  -179.20  30.0  3
 G0T  Var_09    C26  N2   C27  C15  -166.74  30.0  1
 G0T  Var_10    C23  C30  C29  C21  -173.20  30.0  1
 G0T  Var_11    H14  C24  O8   C18   -61.04  30.0  3
 G0T  Var_12    O5   C21  C29  C30     7.39  30.0  3
 G0T  Var_13    H23  C28  N2   C26    59.49  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  C29  0.020
 G0T  plan-6  C12  0.020
 G0T  plan-6  O1   0.020
 G0T  plan-6  O4   0.020
 G0T  plan-6  C20  0.020

