# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 30 07:28:04 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[C@@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
#
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
 GA7  GA7  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)"  ligand  71  39  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GA7
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
 GA7  O7   O  O     0  -0.710  90.1702  34.7861  43.7437
 GA7  P    P  P     0   1.463  90.0701  33.3345  44.0140
 GA7  O6   O  OH1   0  -0.780  89.8241  32.9412  45.5275
 GA7  O4   O  O2    0  -0.594  91.2816  32.4422  43.4905
 GA7  C7   C  CH1   0   0.021  92.6048  32.9830  43.2800
 GA7  C8   C  CH3   0  -0.670  92.8734  33.0213  41.7892
 GA7  C4   C  CH2   0  -0.464  93.6050  32.1112  44.0199
 GA7  C    C  CH1   0   0.030  93.3313  31.9575  45.5070
 GA7  C5   C  CH1   0   0.015  94.3771  31.0931  46.2048
 GA7  O3   O  OH1   0  -0.669  95.6579  31.6199  45.9620
 GA7  C6   C  CH1   0   0.008  94.0628  31.0496  47.6976
 GA7  O2   O  OH1   0  -0.672  95.0790  30.3120  48.3322
 GA7  C1   C  CH1   0   0.002  93.9444  32.4604  48.2595
 GA7  O1   O  OH1   0  -0.673  93.5650  32.3417  49.6151
 GA7  C2   C  CH1   0   0.020  92.8986  33.2328  47.4453
 GA7  C3   C  CH1   0  -0.023  92.7302  34.6799  47.9055
 GA7  O12  O  OH1   0  -0.670  93.9202  35.4204  47.7501
 GA7  C19  C  CH2   0  -0.184  91.6641  35.4380  47.1227
 GA7  O11  O  OH1   0  -0.686  90.4104  34.7735  47.2623
 GA7  O    O  O2    0  -0.505  93.2656  33.2431  46.0862
 GA7  O5   O  O2    0  -0.588  88.9106  32.5404  43.2460
 GA7  C18  C  CH2   0  -0.187  87.5378  32.8663  43.4334
 GA7  C17  C  CH1   0  -0.026  86.6893  31.9563  42.5751
 GA7  C14  C  CH1   0  -0.048  86.8928  30.4488  42.8066
 GA7  O10  O  OH1   0  -0.662  85.7136  29.7211  42.5852
 GA7  C15  C  CH1   0  -0.014  87.8773  30.0924  41.6902
 GA7  O9   O  OH1   0  -0.651  87.8550  28.7786  41.2300
 GA7  C16  C  CH1   0   0.204  87.4080  31.0203  40.5708
 GA7  O8   O  O2    0  -0.489  86.9582  32.1899  41.1943
 GA7  N2   N  NR5   0  -0.543  88.4303  31.3479  39.6125
 GA7  C10  C  CR56  0   0.489  88.3507  31.1800  38.2584
 GA7  N1   N  N     0  -0.455  87.3509  30.6629  37.5490
 GA7  C9   C  CR16  0   0.045  87.6224  30.6553  36.2553
 GA7  N    N  N     0  -0.472  88.7208  31.0816  35.6381
 GA7  C12  C  CR6   0   0.458  89.7175  31.5990  36.3656
 GA7  N4   N  NH2   0  -0.816  90.8231  32.0217  35.7507
 GA7  C11  C  CR56  0  -0.011  89.5486  31.6667  37.7607
 GA7  N3   N  N     0  -0.448  90.3450  32.1319  38.7765
 GA7  C13  C  CR15  0   0.109  89.6484  31.9278  39.8536
 GA7  H1   H  HOH1  0   0.507  90.0630  33.6506  46.1956
 GA7  H2   H  HCH1  0   0.242  92.6515  34.0004  43.6740
 GA7  H3   H  HCH3  0   0.242  92.1570  33.6648  41.2776
 GA7  H4   H  HCH3  0   0.238  93.8716  33.4166  41.5993
 GA7  H5   H  HCH3  0   0.230  92.8169  32.0226  41.3534
 GA7  H6   H  HCH2  0   0.240  93.6246  31.1133  43.5713
 GA7  H7   H  HCH2  0   0.248  94.5947  32.5449  43.8604
 GA7  H8   H  HCH1  0   0.222  92.3680  31.4413  45.6375
 GA7  H9   H  HCH1  0   0.225  94.2847  30.0726  45.8014
 GA7  H10  H  HOH1  0   0.449  96.2837  31.1407  46.5160
 GA7  H11  H  HCH1  0   0.207  93.0861  30.5528  47.8177
 GA7  H12  H  HOH1  0   0.450  94.9700  30.4091  49.2848
 GA7  H13  H  HCH1  0   0.223  94.9175  32.9580  48.1635
 GA7  H14  H  HOH1  0   0.460  93.9406  33.0714  50.1154
 GA7  H15  H  HCH1  0   0.213  91.9348  32.7145  47.5818
 GA7  H16  H  HCH1  0   0.233  92.4084  34.6539  48.9542
 GA7  H17  H  HOH1  0   0.459  94.4406  35.3579  48.5555
 GA7  H18  H  HCH2  0   0.249  91.5919  36.4476  47.5327
 GA7  H19  H  HCH2  0   0.224  91.9390  35.5255  46.0676
 GA7  H20  H  HOH1  0   0.485  89.7034  35.4273  47.2251
 GA7  H21  H  HCH2  0   0.254  87.3531  33.9084  43.1588
 GA7  H22  H  HCH2  0   0.244  87.2447  32.7353  44.4789
 GA7  H23  H  HCH1  0   0.266  85.6475  32.2240  42.7869
 GA7  H24  H  HCH1  0   0.253  87.3084  30.2497  43.8025
 GA7  H25  H  HOH1  0   0.455  85.0814  29.9457  43.2755
 GA7  H26  H  HCH1  0   0.251  88.8804  30.3861  42.0201
 GA7  H27  H  HOH1  0   0.461  88.3121  28.2185  41.8648
 GA7  H28  H  HCH1  0   0.258  86.6067  30.5371  40.0006
 GA7  H29  H  HCR6  0   0.250  86.8522  30.2493  35.6080
 GA7  H30  H  HNH2  0   0.402  90.8900  31.9877  34.7481
 GA7  H31  H  HNH2  0   0.410  91.5743  32.4464  36.2655
 GA7  H32  H  HCR5  0   0.296  89.9689  32.1812  40.8523

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
 GA7  N    C9   aromatic  1.330  0.020  1.330
 GA7  N    C12  aromatic  1.338  0.020  1.338
 GA7  C9   N1   aromatic  1.322  0.020  1.322
 GA7  N4   C12  single    1.334  0.020  1.334
 GA7  C12  C11  aromatic  1.407  0.020  1.407
 GA7  N1   C10  aromatic  1.331  0.020  1.331
 GA7  C11  C10  aromatic  1.385  0.020  1.385
 GA7  C11  N3   aromatic  1.372  0.020  1.372
 GA7  C10  N2   aromatic  1.367  0.020  1.367
 GA7  N3   C13  aromatic  1.299  0.020  1.299
 GA7  N2   C13  aromatic  1.370  0.020  1.370
 GA7  N2   C16  single    1.439  0.020  1.439
 GA7  C16  O8   single    1.400  0.020  1.400
 GA7  C16  C15  single    1.528  0.020  1.528
 GA7  O8   C17  single    1.426  0.020  1.426
 GA7  O9   C15  single    1.392  0.020  1.392
 GA7  C15  C14  single    1.531  0.020  1.531
 GA7  O10  C14  single    1.403  0.020  1.403
 GA7  C17  C14  single    1.539  0.020  1.539
 GA7  C17  C18  single    1.512  0.020  1.512
 GA7  C8   C7   single    1.515  0.020  1.515
 GA7  C18  O5   single    1.423  0.020  1.423
 GA7  O5   P    single    1.602  0.020  1.602
 GA7  C7   C4   single    1.519  0.020  1.519
 GA7  C7   O4   single    1.445  0.020  1.445
 GA7  C4   C    single    1.520  0.020  1.520
 GA7  O4   P    single    1.593  0.020  1.593
 GA7  P    O7   double    1.480  0.020  1.480
 GA7  P    O6   single    1.583  0.020  1.583
 GA7  O3   C5   single    1.406  0.020  1.406
 GA7  C    C5   single    1.526  0.020  1.526
 GA7  C    O    single    1.412  0.020  1.412
 GA7  C5   C6   single    1.526  0.020  1.526
 GA7  O    C2   single    1.408  0.020  1.408
 GA7  C6   O2   single    1.407  0.020  1.407
 GA7  C6   C1   single    1.523  0.020  1.523
 GA7  C19  C3   single    1.525  0.020  1.525
 GA7  C19  O11  single    1.426  0.020  1.426
 GA7  C2   C3   single    1.528  0.020  1.528
 GA7  C2   C1   single    1.534  0.020  1.534
 GA7  O12  C3   single    1.410  0.020  1.410
 GA7  C1   O1   single    1.413  0.020  1.413
 GA7  O6   H1   single    0.850  0.020  0.980
 GA7  C7   H2   single    0.970  0.020  1.090
 GA7  C8   H3   single    0.970  0.020  1.090
 GA7  C8   H4   single    0.970  0.020  1.090
 GA7  C8   H5   single    0.970  0.020  1.090
 GA7  C4   H6   single    0.970  0.020  1.090
 GA7  C4   H7   single    0.970  0.020  1.090
 GA7  C    H8   single    0.970  0.020  1.090
 GA7  C5   H9   single    0.970  0.020  1.090
 GA7  O3   H10  single    0.850  0.020  0.980
 GA7  C6   H11  single    0.970  0.020  1.090
 GA7  O2   H12  single    0.850  0.020  0.980
 GA7  C1   H13  single    0.970  0.020  1.090
 GA7  O1   H14  single    0.850  0.020  0.980
 GA7  C2   H15  single    0.970  0.020  1.090
 GA7  C3   H16  single    0.970  0.020  1.090
 GA7  O12  H17  single    0.850  0.020  0.980
 GA7  C19  H18  single    0.970  0.020  1.090
 GA7  C19  H19  single    0.970  0.020  1.090
 GA7  O11  H20  single    0.850  0.020  0.980
 GA7  C18  H21  single    0.970  0.020  1.090
 GA7  C18  H22  single    0.970  0.020  1.090
 GA7  C17  H23  single    0.970  0.020  1.090
 GA7  C14  H24  single    0.970  0.020  1.090
 GA7  O10  H25  single    0.850  0.020  0.980
 GA7  C15  H26  single    0.970  0.020  1.090
 GA7  O9   H27  single    0.850  0.020  0.980
 GA7  C16  H28  single    0.970  0.020  1.090
 GA7  C9   H29  single    0.930  0.020  1.080
 GA7  N4   H30  single    0.860  0.020  1.020
 GA7  N4   H31  single    0.860  0.020  1.020
 GA7  C13  H32  single    0.930  0.020  1.080

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
 GA7  O5   P    O4    96.62  3.000
 GA7  O4   P    O6   107.05  3.000
 GA7  O5   P    O6   102.87  3.000
 GA7  O6   P    O7   115.40  3.000
 GA7  O4   P    O7   115.97  3.000
 GA7  O5   P    O7   116.60  3.000
 GA7  H1   O6   P    115.09  3.000
 GA7  C7   O4   P    122.32  3.000
 GA7  H2   C7   C4   109.32  3.000
 GA7  H2   C7   C8   108.90  3.000
 GA7  C4   C7   C8   112.15  3.000
 GA7  H2   C7   O4   109.59  3.000
 GA7  C4   C7   O4   108.49  3.000
 GA7  C8   C7   O4   108.37  3.000
 GA7  H5   C8   H4   108.04  3.000
 GA7  H5   C8   H3   108.58  3.000
 GA7  H4   C8   H3   107.81  3.000
 GA7  H5   C8   C7   111.14  3.000
 GA7  H4   C8   C7   110.05  3.000
 GA7  H3   C8   C7   111.10  3.000
 GA7  H7   C4   H6   106.62  3.000
 GA7  H7   C4   C    110.25  3.000
 GA7  H6   C4   C    108.19  3.000
 GA7  H7   C4   C7   107.31  3.000
 GA7  H6   C4   C7   109.60  3.000
 GA7  C    C4   C7   114.58  3.000
 GA7  H8   C    O    109.75  3.000
 GA7  H8   C    C5   106.25  3.000
 GA7  O    C    C5   111.12  3.000
 GA7  H8   C    C4   108.72  3.000
 GA7  O    C    C4   108.53  3.000
 GA7  C5   C    C4   112.42  3.000
 GA7  H9   C5   C6   108.35  3.000
 GA7  H9   C5   O3   111.12  3.000
 GA7  C6   C5   O3   111.54  3.000
 GA7  H9   C5   C    107.46  3.000
 GA7  C6   C5   C    108.80  3.000
 GA7  O3   C5   C    109.46  3.000
 GA7  H10  O3   C5   107.82  3.000
 GA7  H11  C6   C1   107.96  3.000
 GA7  H11  C6   O2   110.76  3.000
 GA7  C1   C6   O2   112.05  3.000
 GA7  H11  C6   C5   107.56  3.000
 GA7  C1   C6   C5   110.52  3.000
 GA7  O2   C6   C5   107.90  3.000
 GA7  H12  O2   C6   108.14  3.000
 GA7  H13  C1   C2   109.26  3.000
 GA7  H13  C1   O1   111.12  3.000
 GA7  C2   C1   O1   111.62  3.000
 GA7  H13  C1   C6   108.59  3.000
 GA7  O1   C1   C6   107.28  3.000
 GA7  C2   C1   C6   108.88  3.000
 GA7  H14  O1   C1   109.31  3.000
 GA7  H15  C2   O    110.54  3.000
 GA7  H15  C2   C3   108.15  3.000
 GA7  O    C2   C3   108.22  3.000
 GA7  H15  C2   C1   107.06  3.000
 GA7  C3   C2   C1   113.09  3.000
 GA7  O    C2   C1   109.78  3.000
 GA7  H16  C3   C19  107.31  3.000
 GA7  H16  C3   O12  111.42  3.000
 GA7  C19  C3   O12  105.80  3.000
 GA7  H16  C3   C2   107.32  3.000
 GA7  O12  C3   C2   111.78  3.000
 GA7  C19  C3   C2   113.17  3.000
 GA7  H17  O12  C3   109.30  3.000
 GA7  H19  C19  H18  107.75  3.000
 GA7  H19  C19  O11  110.65  3.000
 GA7  H18  C19  O11  109.63  3.000
 GA7  H19  C19  C3   111.06  3.000
 GA7  H18  C19  C3   108.25  3.000
 GA7  O11  C19  C3   109.44  3.000
 GA7  H20  O11  C19  108.97  3.000
 GA7  C2   O    C    113.67  3.000
 GA7  C18  O5   P    121.44  3.000
 GA7  H22  C18  H21  108.00  3.000
 GA7  H22  C18  C17  108.68  3.000
 GA7  H21  C18  C17  109.65  3.000
 GA7  H22  C18  O5   110.91  3.000
 GA7  H21  C18  O5   110.37  3.000
 GA7  C17  C18  O5   109.20  3.000
 GA7  H23  C17  O8   109.05  3.000
 GA7  H23  C17  C14  109.63  3.000
 GA7  O8   C17  C14  106.33  3.000
 GA7  H23  C17  C18  106.06  3.000
 GA7  C14  C17  C18  115.48  3.000
 GA7  O8   C17  C18  110.20  3.000
 GA7  H24  C14  C15  112.09  3.000
 GA7  H24  C14  O10  111.56  3.000
 GA7  C15  C14  O10  107.74  3.000
 GA7  H24  C14  C17  111.37  3.000
 GA7  O10  C14  C17  111.91  3.000
 GA7  C15  C14  C17  101.74  3.000
 GA7  H25  O10  C14  108.53  3.000
 GA7  H26  C15  C16  109.81  3.000
 GA7  H26  C15  O9   111.53  3.000
 GA7  C16  C15  O9   109.03  3.000
 GA7  H26  C15  C14  107.86  3.000
 GA7  O9   C15  C14  116.78  3.000
 GA7  C16  C15  C14  101.27  3.000
 GA7  H27  O9   C15  108.88  3.000
 GA7  H28  C16  N2   105.87  3.000
 GA7  H28  C16  O8   111.43  3.000
 GA7  N2   C16  O8   109.56  3.000
 GA7  H28  C16  C15  109.75  3.000
 GA7  O8   C16  C15  106.25  3.000
 GA7  N2   C16  C15  114.08  3.000
 GA7  C16  O8   C17  110.80  3.000
 GA7  C13  N2   C10  106.15  3.000
 GA7  C13  N2   C16  127.63  3.000
 GA7  C10  N2   C16  126.19  3.000
 GA7  C11  C10  N1   126.49  3.000
 GA7  C11  C10  N2   105.21  3.000
 GA7  N1   C10  N2   128.29  3.000
 GA7  C9   N1   C10  111.69  3.000
 GA7  H29  C9   N    115.42  3.000
 GA7  H29  C9   N1   116.12  3.000
 GA7  N    C9   N1   128.46  3.000
 GA7  C12  N    C9   119.13  3.000
 GA7  C11  C12  N4   122.78  3.000
 GA7  C11  C12  N    117.92  3.000
 GA7  N4   C12  N    119.30  3.000
 GA7  H31  N4   H30  118.39  3.000
 GA7  H31  N4   C12  121.16  3.000
 GA7  H30  N4   C12  120.28  3.000
 GA7  N3   C11  C12  132.90  3.000
 GA7  N3   C11  C10  110.79  3.000
 GA7  C12  C11  C10  116.30  3.000
 GA7  C13  N3   C11  104.44  3.000
 GA7  H32  C13  N3   124.84  3.000
 GA7  H32  C13  N2   121.75  3.000
 GA7  N3   C13  N2   113.41  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
 GA7  CONST_01  C9   N1   C10  N2    180.00   0.0  0
 GA7  CONST_02  C12  C11  C10  N2    180.00   0.0  0
 GA7  CONST_03  N3   C11  C10  N2      0.00   0.0  0
 GA7  CONST_04  C11  N3   C13  N2      0.00   0.0  0
 GA7  CONST_05  N    C9   N1   C10     0.00   0.0  0
 GA7  CONST_06  N    C12  C11  C10     0.00   0.0  0
 GA7  CONST_07  C13  N3   C11  C10     0.00   0.0  0
 GA7  CONST_08  N3   C13  N2   C10     0.00   0.0  0
 GA7  CONST_09  C12  N    C9   N1      0.00   0.0  0
 GA7  CONST_10  C12  C11  C10  N1      0.00   0.0  0
 GA7  CONST_11  N3   C11  C10  N1    180.00   0.0  0
 GA7  CONST_12  C13  N2   C10  N1    180.00   0.0  0
 GA7  CONST_13  C11  C12  N    C9      0.00   0.0  0
 GA7  CONST_14  C11  C10  N1   C9      0.00   0.0  0
 GA7  CONST_15  N3   C11  C12  N     180.00   0.0  0
 GA7  CONST_16  C13  N3   C11  C12   180.00   0.0  0
 GA7  CONST_17  C13  N2   C10  C11     0.00   0.0  0
 GA7  CONST_18  N1   C10  N2   C16     0.00   0.0  0
 GA7  CONST_19  C11  C10  N2   C16   180.00   0.0  0
 GA7  CONST_20  N3   C13  N2   C16   180.00   0.0  0
 GA7  CONST_21  N4   C12  C11  C10   180.00   0.0  0
 GA7  CONST_22  N4   C12  N    C9    180.00   0.0  0
 GA7  CONST_23  N3   C11  C12  N4      0.00   0.0  0
 GA7  CONST_24  H32  C13  N2   C16     0.00   0.0  0
 GA7  CONST_25  H29  C9   N1   C10   180.00   0.0  0
 GA7  CONST_26  H32  C13  N2   C10   180.00   0.0  0
 GA7  CONST_27  H29  C9   N    C12   180.00   0.0  0
 GA7  CONST_28  H32  C13  N3   C11   180.00   0.0  0
 GA7  CONST_29  H30  N4   C12  N       0.00   0.0  0
 GA7  CONST_30  H31  N4   C12  N     180.00   0.0  0
 GA7  CONST_31  H30  N4   C12  C11   180.00   0.0  0
 GA7  CONST_32  H31  N4   C12  C11     0.00   0.0  0
 GA7  Var_01    C17  C18  O5   P     179.65  30.0  2
 GA7  Var_02    C18  O5   P    O7    -61.08  30.0  1
 GA7  Var_03    C7   O4   P    O7     24.77  30.0  1
 GA7  Var_04    C18  O5   P    O6     66.25  30.0  1
 GA7  Var_05    C7   O4   P    O6   -105.64  30.0  1
 GA7  Var_06    C18  O5   P    O4    175.47  30.0  1
 GA7  Var_07    O5   P    O4   C7    148.68  30.0  3
 GA7  Var_08    H21  C18  O5   P      59.04  30.0  2
 GA7  Var_09    H22  C18  O5   P     -60.61  30.0  2

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
 GA7  chir_02  C7   C8   C4   O4   positiv
 GA7  chir_03  C    O    C4   C5   negativ
 GA7  chir_04  C5   O3   C    C6   positiv
 GA7  chir_05  C6   O2   C5   C1   positiv
 GA7  chir_06  C1   O1   C2   C6   positiv
 GA7  chir_07  C2   O    C3   C1   positiv
 GA7  chir_08  C3   O12  C2   C19  positiv
 GA7  chir_09  C17  O8   C14  C18  negativ
 GA7  chir_10  C14  O10  C17  C15  positiv
 GA7  chir_11  C15  O9   C14  C16  positiv
 GA7  chir_12  C16  O8   N2   C15  negativ
 GA7  chir_13  P    O4   O7   O6   both

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
 GA7  plan-1  C12  0.020
 GA7  plan-1  N4   0.020
 GA7  plan-1  H30  0.020
 GA7  plan-1  H31  0.020
 GA7  plan-2  C16  0.020
 GA7  plan-2  N2   0.020
 GA7  plan-2  C10  0.020
 GA7  plan-2  N1   0.020
 GA7  plan-2  C9   0.020
 GA7  plan-2  N    0.020
 GA7  plan-2  C12  0.020
 GA7  plan-2  N4   0.020
 GA7  plan-2  C11  0.020
 GA7  plan-2  N3   0.020
 GA7  plan-2  C13  0.020
 GA7  plan-2  H29  0.020
 GA7  plan-2  H32  0.020

