# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:00:17 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O
#
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
 84G  84G  (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide  ligand  82  38  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_84G
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
 84G  C1   C  CH2   0  -0.468  -5.3024   3.0836  -0.2931
 84G  C2   C  CH1   0  -0.093  -4.6783   1.6966  -0.3727
 84G  C3   C  C     0   0.526  -3.3410   1.6860   0.3654
 84G  C4   C  CH1   0  -0.097  -0.9048   1.4884   0.0716
 84G  C5   C  CH2   0  -0.449   0.0029   2.5563  -0.5238
 84G  O1   O  O     0  -0.490  -3.3136   1.7447   1.5855
 84G  O2   O  O2    0  -0.527   3.2248   1.0015   0.5024
 84G  O3   O  O2    0  -0.495   5.1397   1.0861  -0.7839
 84G  O4   O  OH1   0  -0.687   1.5650  -1.2925   0.1751
 84G  O5   O  O2    0  -0.508  -1.1795  -0.9066   0.3103
 84G  O    O  OH1   0  -0.656  -5.5093   0.6883   0.1676
 84G  C    C  CH2   0  -0.272  -6.5956   3.2063  -1.0858
 84G  N    N  NH2   0  -0.799  -7.1154   4.5618  -0.9903
 84G  N1   N  NH1   0  -0.644  -2.2558   1.6173  -0.4185
 84G  C15  C  CH1   0   0.062  -0.3399   0.0917  -0.2253
 84G  C16  C  CH1   0   0.257  -2.0515  -1.5466  -0.5704
 84G  C21  C  CH1   0   0.003  -3.0722  -2.3338   0.2527
 84G  O9   O  OH1   0  -0.679  -3.7462  -1.5382   1.1880
 84G  C20  C  CH1   0  -0.150  -2.3940  -3.4860   1.0002
 84G  N5   N  NH2   0  -0.785  -3.3163  -4.3079   1.7632
 84G  C19  C  CH1   0   0.030  -1.6313  -4.3482  -0.0014
 84G  O8   O  OH1   0  -0.668  -0.8705  -5.2988   0.7086
 84G  C17  C  CH1   0  -0.013  -0.7124  -3.4973  -0.8896
 84G  C18  C  CH2   0  -0.167  -0.1754  -4.3211  -2.0419
 84G  O7   O  OH1   0  -0.666   0.7582  -3.5654  -2.7738
 84G  O6   O  O2    0  -0.504  -1.4072  -2.4014  -1.4660
 84G  C14  C  CH1   0   0.028   1.0452  -0.0185   0.4109
 84G  C7   C  CH1   0   0.038   1.9704   1.0715  -0.1531
 84G  C6   C  CH1   0  -0.101   1.4136   2.4746   0.0449
 84G  N2   N  NH2   0  -0.811   2.2605   3.4405  -0.6354
 84G  C8   C  CH1   0   0.271   4.2401   0.2577  -0.1138
 84G  C13  C  CH1   0  -0.109   4.9232  -0.6038   0.9526
 84G  N4   N  NH2   0  -0.819   3.9067  -1.3817   1.6593
 84G  C12  C  CH2   0  -0.466   5.8023   0.2474   1.8635
 84G  C11  C  CH2   0  -0.454   6.7300   1.1295   1.0373
 84G  C9   C  CH1   0   0.033   5.9259   1.9420   0.0369
 84G  C10  C  CH2   0  -0.295   6.8121   2.7775  -0.8683
 84G  N3   N  NH2   0  -0.795   6.0355   3.6670  -1.7145
 84G  H1   H  HCH2  0   0.238  -5.4815   3.3502   0.7533
 84G  H2   H  HCH2  0   0.242  -4.5739   3.8048  -0.6784
 84G  H3   H  HCH1  0   0.257  -4.5340   1.4299  -1.4240
 84G  H4   H  HCH1  0   0.256  -0.9503   1.6166   1.1559
 84G  H6   H  HCH2  0   0.256  -0.4149   3.5449  -0.3189
 84G  H7   H  HOH1  0   0.467   2.3798  -1.4127   0.7253
 84G  H8   H  HOH1  0   0.456  -5.7509   0.9482   1.0654
 84G  H9   H  HCH2  0   0.194  -6.4122   2.8765  -2.1189
 84G  H10  H  HCH2  0   0.221  -7.3439   2.5268  -0.6729
 84G  H11  H  HNH2  0   0.339  -6.4875   5.1956  -1.4700
 84G  H12  H  HNH2  0   0.348  -7.9926   4.6192  -1.4914
 84G  H14  H  HNH1  0   0.402  -2.3899   1.5861  -1.4178
 84G  H15  H  HCH1  0   0.222  -0.2366  -0.0299  -1.3136
 84G  H16  H  HCH1  0   0.214  -2.5672  -0.8213  -1.2131
 84G  H17  H  HCH1  0   0.206  -3.7760  -2.7747  -0.4713
 84G  H18  H  HOH1  0   0.447  -4.3585  -0.9430   0.7338
 84G  H19  H  HCH1  0   0.232  -1.6712  -3.0568   1.7041
 84G  H20  H  HNH2  0   0.346  -3.8279  -3.7181   2.4074
 84G  H21  H  HNH2  0   0.332  -4.0146  -4.7002   1.1401
 84G  H23  H  HCH1  0   0.206  -2.3747  -4.8457  -0.6446
 84G  H24  H  HOH1  0   0.453  -0.8063  -6.1012   0.1854
 84G  H25  H  HCH1  0   0.246   0.1225  -3.1319  -0.2824
 84G  H26  H  HCH2  0   0.191   0.2841  -5.2312  -1.6368
 84G  H27  H  HCH2  0   0.191  -1.0199  -4.6426  -2.6693
 84G  H28  H  HOH1  0   0.452   1.0872  -4.1194  -3.4872
 84G  H29  H  HCH1  0   0.191   0.9272   0.1718   1.4925
 84G  H30  H  HCH1  0   0.216   2.0974   0.9004  -1.2332
 84G  H31  H  HCH1  0   0.210   1.3483   2.6516   1.1314
 84G  H32  H  HNH2  0   0.346   1.9926   4.3770  -0.3598
 84G  H33  H  HNH2  0   0.351   3.2206   3.3286  -0.3362
 84G  H35  H  HCH1  0   0.234   3.8145  -0.3923  -0.8859
 84G  H36  H  HCH1  0   0.249   5.5623  -1.3101   0.4139
 84G  H37  H  HNH2  0   0.372   4.3002  -2.2551   1.9845
 84G  H38  H  HNH2  0   0.365   3.6040  -0.8842   2.4891
 84G  H40  H  HCH2  0   0.226   5.1680   0.8756   2.4981
 84G  H41  H  HCH2  0   0.245   6.3735  -0.4012   2.5313
 84G  H42  H  HCH2  0   0.240   7.2918   1.8036   1.6873
 84G  H43  H  HCH2  0   0.225   7.4627   0.5125   0.5052
 84G  H44  H  HCH1  0   0.202   5.2690   2.6256   0.5971
 84G  H45  H  HCH2  0   0.199   7.5323   3.2985  -0.2215
 84G  H46  H  HCH2  0   0.219   7.3986   2.1082  -1.5042
 84G  H47  H  HNH2  0   0.337   5.5810   4.3658  -1.1393
 84G  H48  H  HNH2  0   0.348   6.6619   4.1827  -2.3192
 84G  H5   H  HCH2  0   0.230   0.0469   2.4469  -1.6132

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
 84G  N4   C13  single  1.462  0.020  1.462
 84G  C13  C12  single  1.525  0.020  1.525
 84G  C13  C8   single  1.532  0.020  1.532
 84G  C12  C11  single  1.524  0.020  1.524
 84G  O9   C21  single  1.401  0.020  1.401
 84G  N2   C6   single  1.454  0.020  1.454
 84G  O2   C8   single  1.401  0.020  1.401
 84G  O2   C7   single  1.417  0.020  1.417
 84G  C6   C7   single  1.522  0.020  1.522
 84G  C6   C5   single  1.523  0.020  1.523
 84G  C8   O3   single  1.394  0.020  1.394
 84G  C14  C7   single  1.537  0.020  1.537
 84G  C14  O4   single  1.396  0.020  1.396
 84G  C14  C15  single  1.528  0.020  1.528
 84G  C5   C4   single  1.523  0.020  1.523
 84G  O5   C15  single  1.410  0.020  1.410
 84G  O5   C16  single  1.395  0.020  1.395
 84G  N5   C20  single  1.452  0.020  1.452
 84G  C4   C15  single  1.536  0.020  1.536
 84G  C4   N1   single  1.443  0.020  1.443
 84G  C11  C9   single  1.519  0.020  1.519
 84G  C21  C20  single  1.532  0.020  1.532
 84G  C21  C16  single  1.529  0.020  1.529
 84G  C20  C19  single  1.526  0.020  1.526
 84G  C16  O6   single  1.396  0.020  1.396
 84G  O3   C9   single  1.423  0.020  1.423
 84G  C9   C10  single  1.518  0.020  1.518
 84G  N1   C3   single  1.341  0.020  1.341
 84G  C19  O8   single  1.409  0.020  1.409
 84G  C19  C17  single  1.535  0.020  1.535
 84G  O6   C17  single  1.420  0.020  1.420
 84G  C17  C18  single  1.515  0.020  1.515
 84G  C10  N3   single  1.453  0.020  1.453
 84G  C3   O1   double  1.222  0.020  1.222
 84G  C3   C2   single  1.527  0.020  1.527
 84G  O    C2   single  1.414  0.020  1.414
 84G  C2   C1   single  1.523  0.020  1.523
 84G  C18  O7   single  1.407  0.020  1.407
 84G  C1   C    single  1.522  0.020  1.522
 84G  C    N    single  1.455  0.020  1.455
 84G  C1   H1   single  0.970  0.020  1.090
 84G  C1   H2   single  0.970  0.020  1.090
 84G  C2   H3   single  0.970  0.020  1.090
 84G  C4   H4   single  0.970  0.020  1.090
 84G  C5   H5   single  0.970  0.020  1.090
 84G  C5   H6   single  0.970  0.020  1.090
 84G  O4   H7   single  0.850  0.020  0.980
 84G  O    H8   single  0.850  0.020  0.980
 84G  C    H9   single  0.970  0.020  1.090
 84G  C    H10  single  0.970  0.020  1.090
 84G  N    H11  single  0.890  0.020  1.040
 84G  N    H12  single  0.890  0.020  1.040
 84G  N1   H14  single  0.860  0.020  1.020
 84G  C15  H15  single  0.970  0.020  1.090
 84G  C16  H16  single  0.970  0.020  1.090
 84G  C21  H17  single  0.970  0.020  1.090
 84G  O9   H18  single  0.850  0.020  0.980
 84G  C20  H19  single  0.970  0.020  1.090
 84G  N5   H20  single  0.890  0.020  1.040
 84G  N5   H21  single  0.890  0.020  1.040
 84G  C19  H23  single  0.970  0.020  1.090
 84G  O8   H24  single  0.850  0.020  0.980
 84G  C17  H25  single  0.970  0.020  1.090
 84G  C18  H26  single  0.970  0.020  1.090
 84G  C18  H27  single  0.970  0.020  1.090
 84G  O7   H28  single  0.850  0.020  0.980
 84G  C14  H29  single  0.970  0.020  1.090
 84G  C7   H30  single  0.970  0.020  1.090
 84G  C6   H31  single  0.970  0.020  1.090
 84G  N2   H32  single  0.890  0.020  1.040
 84G  N2   H33  single  0.890  0.020  1.040
 84G  C8   H35  single  0.970  0.020  1.090
 84G  C13  H36  single  0.970  0.020  1.090
 84G  N4   H37  single  0.890  0.020  1.040
 84G  N4   H38  single  0.890  0.020  1.040
 84G  C12  H40  single  0.970  0.020  1.090
 84G  C12  H41  single  0.970  0.020  1.090
 84G  C11  H42  single  0.970  0.020  1.090
 84G  C11  H43  single  0.970  0.020  1.090
 84G  C9   H44  single  0.970  0.020  1.090
 84G  C10  H45  single  0.970  0.020  1.090
 84G  C10  H46  single  0.970  0.020  1.090
 84G  N3   H47  single  0.890  0.020  1.040
 84G  N3   H48  single  0.890  0.020  1.040

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
 84G  H2   C1   H1   106.55  3.000
 84G  H2   C1   C    109.20  3.000
 84G  H1   C1   C    109.83  3.000
 84G  H2   C1   C2   107.99  3.000
 84G  H1   C1   C2   109.81  3.000
 84G  C    C1   C2   113.23  3.000
 84G  H3   C2   O    105.71  3.000
 84G  H3   C2   C3   110.32  3.000
 84G  O    C2   C3   108.96  3.000
 84G  H3   C2   C1   109.05  3.000
 84G  O    C2   C1   112.87  3.000
 84G  C3   C2   C1   109.86  3.000
 84G  N1   C3   O1   124.63  3.000
 84G  O1   C3   C2   120.13  3.000
 84G  N1   C3   C2   115.24  3.000
 84G  H4   C4   C15  108.30  3.000
 84G  H4   C4   N1   106.71  3.000
 84G  C15  C4   N1   111.10  3.000
 84G  H4   C4   C5   109.30  3.000
 84G  N1   C4   C5   111.26  3.000
 84G  C15  C4   C5   110.06  3.000
 84G  H6   C5   H5   106.99  3.000
 84G  H6   C5   C6   109.43  3.000
 84G  H5   C5   C6   109.19  3.000
 84G  H6   C5   C4   109.46  3.000
 84G  H5   C5   C4   110.04  3.000
 84G  C6   C5   C4   111.62  3.000
 84G  C8   O2   C7   117.66  3.000
 84G  C9   O3   C8   115.89  3.000
 84G  H7   O4   C14  108.86  3.000
 84G  C16  O5   C15  117.21  3.000
 84G  H8   O    C2   108.09  3.000
 84G  H10  C    H9   106.44  3.000
 84G  H10  C    N    108.07  3.000
 84G  H9   C    N    113.61  3.000
 84G  H10  C    C1   109.59  3.000
 84G  H9   C    C1   108.87  3.000
 84G  N    C    C1   110.15  3.000
 84G  H12  N    H11  105.51  3.000
 84G  H12  N    C    109.27  3.000
 84G  H11  N    C    109.30  3.000
 84G  H14  N1   C4   117.27  3.000
 84G  H14  N1   C3   118.25  3.000
 84G  C4   N1   C3   124.33  3.000
 84G  H15  C15  C14  108.58  3.000
 84G  H15  C15  O5   110.70  3.000
 84G  C14  C15  O5   109.30  3.000
 84G  H15  C15  C4   109.06  3.000
 84G  O5   C15  C4   110.58  3.000
 84G  C14  C15  C4   108.57  3.000
 84G  H16  C16  O6   104.23  3.000
 84G  H16  C16  C21  109.98  3.000
 84G  O6   C16  C21  109.77  3.000
 84G  H16  C16  O5   111.11  3.000
 84G  O6   C16  O5   113.42  3.000
 84G  C21  C16  O5   108.28  3.000
 84G  H17  C21  C20  107.61  3.000
 84G  H17  C21  O9   111.02  3.000
 84G  C20  C21  O9   108.33  3.000
 84G  H17  C21  C16  106.18  3.000
 84G  C20  C21  C16  110.76  3.000
 84G  O9   C21  C16  112.84  3.000
 84G  H18  O9   C21  109.91  3.000
 84G  H19  C20  C19  108.24  3.000
 84G  H19  C20  N5   107.63  3.000
 84G  C19  C20  N5   110.03  3.000
 84G  H19  C20  C21  108.10  3.000
 84G  C19  C20  C21  109.03  3.000
 84G  N5   C20  C21  113.64  3.000
 84G  H21  N5   H20  105.56  3.000
 84G  H21  N5   C20  109.46  3.000
 84G  H20  N5   C20  109.00  3.000
 84G  H23  C19  C17  108.44  3.000
 84G  H23  C19  O8   110.72  3.000
 84G  C17  C19  O8   110.01  3.000
 84G  H23  C19  C20  107.52  3.000
 84G  C17  C19  C20  111.45  3.000
 84G  O8   C19  C20  108.68  3.000
 84G  H24  O8   C19  108.98  3.000
 84G  H25  C17  O6   109.91  3.000
 84G  H25  C17  C18  109.46  3.000
 84G  O6   C17  C18  106.52  3.000
 84G  H25  C17  C19  108.69  3.000
 84G  C18  C17  C19  110.54  3.000
 84G  O6   C17  C19  111.70  3.000
 84G  H27  C18  H26  106.84  3.000
 84G  H27  C18  O7   111.70  3.000
 84G  H26  C18  O7   111.09  3.000
 84G  H27  C18  C17  108.70  3.000
 84G  H26  C18  C17  108.59  3.000
 84G  O7   C18  C17  109.81  3.000
 84G  H28  O7   C18  107.68  3.000
 84G  C17  O6   C16  115.98  3.000
 84G  H29  C14  C7   107.55  3.000
 84G  H29  C14  C15  107.36  3.000
 84G  C7   C14  C15  109.98  3.000
 84G  H29  C14  O4   111.24  3.000
 84G  C15  C14  O4   109.45  3.000
 84G  C7   C14  O4   111.17  3.000
 84G  H30  C7   C6   108.24  3.000
 84G  H30  C7   C14  108.61  3.000
 84G  C6   C7   C14  112.69  3.000
 84G  H30  C7   O2   110.12  3.000
 84G  C14  C7   O2   109.15  3.000
 84G  C6   C7   O2   108.01  3.000
 84G  H31  C6   N2   112.89  3.000
 84G  H31  C6   C7   107.32  3.000
 84G  N2   C6   C7   109.78  3.000
 84G  H31  C6   C5   107.73  3.000
 84G  C7   C6   C5   109.85  3.000
 84G  N2   C6   C5   109.22  3.000
 84G  H33  N2   H32  105.84  3.000
 84G  H33  N2   C6   109.94  3.000
 84G  H32  N2   C6   109.46  3.000
 84G  H35  C8   C13  109.29  3.000
 84G  H35  C8   O3   105.33  3.000
 84G  C13  C8   O3   112.39  3.000
 84G  H35  C8   O2   110.09  3.000
 84G  O3   C8   O2   111.31  3.000
 84G  C13  C8   O2   108.39  3.000
 84G  H36  C13  C12  108.51  3.000
 84G  H36  C13  N4   107.49  3.000
 84G  C12  C13  N4   114.14  3.000
 84G  H36  C13  C8   106.31  3.000
 84G  C12  C13  C8   111.03  3.000
 84G  N4   C13  C8   109.01  3.000
 84G  H38  N4   H37  106.07  3.000
 84G  H38  N4   C13  110.01  3.000
 84G  H37  N4   C13  110.14  3.000
 84G  H41  C12  H40  106.81  3.000
 84G  H41  C12  C11  110.91  3.000
 84G  H40  C12  C11  109.56  3.000
 84G  H41  C12  C13  109.58  3.000
 84G  H40  C12  C13  109.41  3.000
 84G  C11  C12  C13  110.50  3.000
 84G  H43  C11  H42  107.01  3.000
 84G  H43  C11  C9   109.59  3.000
 84G  H42  C11  C9   109.52  3.000
 84G  H43  C11  C12  110.15  3.000
 84G  H42  C11  C12  110.36  3.000
 84G  C9   C11  C12  110.15  3.000
 84G  H44  C9   C10  108.06  3.000
 84G  H44  C9   C11  108.22  3.000
 84G  C10  C9   C11  112.22  3.000
 84G  H44  C9   O3   109.71  3.000
 84G  C10  C9   O3   108.05  3.000
 84G  C11  C9   O3   110.53  3.000
 84G  H46  C10  H45  106.31  3.000
 84G  H46  C10  N3   108.83  3.000
 84G  H45  C10  N3   113.75  3.000
 84G  H46  C10  C9   108.84  3.000
 84G  H45  C10  C9   107.01  3.000
 84G  N3   C10  C9   111.86  3.000
 84G  H48  N3   H47  105.40  3.000
 84G  H48  N3   C10  109.21  3.000
 84G  H47  N3   C10  109.36  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
 84G  CONST_01  C4   N1   C3   C2    180.00   0.0  0
 84G  CONST_02  O1   C3   N1   C4      0.00   0.0  0
 84G  CONST_03  H14  N1   C3   C2      0.00   0.0  0
 84G  Var_01    C9   C11  C12  C13    53.71  30.0  1
 84G  Var_02    H47  N3   C10  C9     66.84  30.0  3
 84G  Var_03    N    C    C1   C2   -178.62  30.0  3
 84G  Var_04    H11  N    C    C1     67.19  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
 84G  chir_01  C2   C3  O    C1   negativ
 84G  chir_02  C4   N1  C5   C15  positiv
 84G  chir_03  C15  O5  C14  C4   positiv
 84G  chir_04  C16  O6  O5   C21  positiv
 84G  chir_05  C21  O9  C16  C20  negativ
 84G  chir_06  C20  N5  C19  C21  negativ
 84G  chir_07  C19  O8  C20  C17  negativ
 84G  chir_08  C17  O6  C19  C18  negativ
 84G  chir_09  C14  O4  C7   C15  negativ
 84G  chir_10  C7   O2  C6   C14  positiv
 84G  chir_11  C6   N2  C7   C5   positiv
 84G  chir_12  C8   O2  O3   C13  negativ
 84G  chir_13  C13  N4  C12  C8   positiv
 84G  chir_14  C9   O3  C11  C10  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
 84G  plan-1  C2   0.020
 84G  plan-1  C3   0.020
 84G  plan-1  C4   0.020
 84G  plan-1  O1   0.020
 84G  plan-1  N1   0.020
 84G  plan-1  H14  0.020

