# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:45:28 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: 5'-O-[(R)-{[(S)-{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)C(=C3S)S)C(=O)N1
#
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
 MGD  MGD  5'-O-[(R)-{[(S)-{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine  ligand  71  47  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MGD
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
 MGD  PB    P  P      0   1.354  -1.6165   3.4873  -1.6249
 MGD  O1B   O  O      0  -0.794  -2.0475   4.9080  -1.4445
 MGD  O2B   O  OP    -1  -0.774  -2.3424   2.5984  -2.5900
 MGD  O3B   O  O2     0  -0.733  -1.4570   2.7453  -0.1722
 MGD  O3A   O  O2     0  -0.616  -2.1998   1.3983   1.6624
 MGD  PA    P  P      0   1.342  -2.5348   2.8952   1.0565
 MGD  O1A   O  O      0  -0.791  -2.0710   3.9309   2.0302
 MGD  O2A   O  OP    -1  -0.793  -3.9309   2.9179   0.5215
 MGD  O5'   O  O2     0  -0.615  -0.0014   3.4276  -1.9379
 MGD  C5'   C  CH2    0  -0.148   0.4332   3.7529  -3.2364
 MGD  C4'   C  CH1    0  -0.042   1.6857   2.9560  -3.5499
 MGD  O4'   O  O2     0  -0.490   1.4522   1.5539  -3.3826
 MGD  C3'   C  CH1    0  -0.033   2.1235   3.1341  -4.9966
 MGD  O3'   O  OH1    0  -0.669   3.5088   2.9242  -5.0861
 MGD  C2'   C  CH1    0  -0.051   1.3526   1.9977  -5.6738
 MGD  O2'   O  OH1    0  -0.653   1.8945   1.5532  -6.8812
 MGD  C1'   C  CH1    0   0.225   1.4612   0.8993  -4.6167
 MGD  N9    N  NR5    0  -0.540   0.3827  -0.0587  -4.6549
 MGD  C8    C  CR15   0   0.055  -0.9155   0.1278  -4.2389
 MGD  N7    N  N      0  -0.450  -1.6560  -0.9201  -4.4381
 MGD  C5    C  CR5    0  -0.098  -0.8185  -1.8415  -5.0127
 MGD  C6    C  C      0   0.500  -1.0662  -3.1735  -5.4505
 MGD  O6    O  O      0  -0.476  -2.1077  -3.8082  -5.4216
 MGD  N1    N  NH1    0  -0.727   0.1025  -3.7476  -5.9677
 MGD  C2    C  C      0   0.687   1.3262  -3.1473  -6.0490
 MGD  N2    N  NH2    0  -0.833   2.3367  -3.8880  -6.5287
 MGD  N3    N  N      0  -0.511   1.5459  -1.9187  -5.6535
 MGD  C4    C  CR5    0   0.505   0.4558  -1.3230  -5.1508
 MGD  C10   C  CH2    0  -0.150  -2.6069   1.1160   2.9780
 MGD  C11   C  CH1    0  -0.001  -2.3465  -0.3617   3.2421
 MGD  O11   O  O2     0  -0.479  -0.9744  -0.5683   3.0426
 MGD  C12   C  C      0  -0.146  -2.7869  -0.7589   4.6357
 MGD  S12   S  S2     0  -0.159  -4.4666  -0.3503   4.9766
 MGD  C13   C  C      0  -0.101  -1.9553  -1.3888   5.4717
 MGD  S13   S  S2     0  -0.169  -2.3698  -1.6899   7.1611
 MGD  C14   C  CH1    0  -0.186  -0.5829  -1.8193   5.0389
 MGD  N15   N  NH1    0  -0.647   0.4203  -0.9096   5.5555
 MGD  C16   C  CR6    0  -0.024   1.7166  -1.2266   5.1094
 MGD  C17   C  CR6    0   0.475   2.8488  -0.9879   5.9220
 MGD  O17   O  O      0  -0.518   2.8407  -0.5370   7.0681
 MGD  N18   N  NR16   0  -0.709   4.0576  -1.3082   5.3050
 MGD  C19   C  CR6    0   0.672   4.1520  -1.8276   4.0584
 MGD  N19   N  NH2    0  -0.830   5.3851  -2.0515   3.5654
 MGD  N20   N  N      0  -0.521   3.1015  -2.0716   3.3243
 MGD  C21   C  CR6    0   0.505   1.8977  -1.7637   3.8540
 MGD  N22   N  NH1    0  -0.721   0.8154  -2.0233   3.0736
 MGD  C23   C  CH1    0   0.259  -0.5153  -1.8134   3.5150
 MGD  H5'1  H  HCH2   0   0.208  -0.3419   3.5495  -3.9844
 MGD  H5'2  H  HCH2   0   0.227   0.6779   4.8187  -3.3109
 MGD  H4'   H  HCH1   0   0.261   2.4828   3.2510  -2.8602
 MGD  H3'   H  HCH1   0   0.251   1.8356   4.1172  -5.3932
 MGD  HO3'  H  HOH1   0   0.448   3.7127   2.6795  -5.9964
 MGD  H2'   H  HCH1   0   0.250   0.3017   2.2944  -5.7876
 MGD  HO2'  H  HOH1   0   0.469   1.5855   2.1271  -7.5895
 MGD  H1'   H  HCH1   0   0.257   2.3836   0.3262  -4.7641
 MGD  H8    H  HCR5   0   0.319  -1.2499   1.0458  -3.7703
 MGD  HN1   H  HNH1   0   0.424   0.0118  -4.6998  -6.2991
 MGD  HN21  H  HNH2   0   0.412   3.1985  -3.4149  -6.7417
 MGD  HN22  H  HNH2   0   0.414   2.1592  -4.7400  -7.0326
 MGD  H101  H  HCH2   0   0.217  -3.6736   1.3286   3.1174
 MGD  H102  H  HCH2   0   0.226  -2.0526   1.7118   3.7116
 MGD  H11   H  HCH1   0   0.247  -2.9368  -0.9589   2.5273
 MGD  H12   H  HSH1   0   0.246  -4.6530  -1.2089   5.9894
 MGD  H13   H  HSH1   0   0.246  -1.8375  -2.9157   7.2483
 MGD  H14   H  HCH1   0   0.253  -0.4224  -2.8599   5.3684
 MGD  H15   H  HNH1   0   0.363   0.3790  -0.8397   6.5642
 MGD  H18   H  HNR6   0   0.420   4.8980  -1.1351   5.8407
 MGD  H191  H  HNH2   0   0.407   5.4446  -2.6054   2.7276
 MGD  H192  H  HNH2   0   0.408   6.1740  -2.1164   4.1864
 MGD  H22   H  HNH1   0   0.397   0.9735  -2.4661   2.1830
 MGD  H23   H  HCH1   0   0.249  -1.1462  -2.6218   3.1238

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
 MGD  PB   O1B   deloc     1.496  0.020  1.496
 MGD  PB   O2B   deloc     1.499  0.020  1.499
 MGD  PB   O3B   single    1.639  0.020  1.639
 MGD  PB   O5'   single    1.646  0.020  1.646
 MGD  O3B  PA    single    1.641  0.020  1.641
 MGD  O3A  PA    single    1.649  0.020  1.649
 MGD  O3A  C10   single    1.406  0.020  1.406
 MGD  PA   O1A   deloc     1.495  0.020  1.495
 MGD  PA   O2A   deloc     1.495  0.020  1.495
 MGD  O5'  C5'   single    1.407  0.020  1.407
 MGD  C5'  C4'   single    1.517  0.020  1.517
 MGD  C5'  H5'1  single    0.970  0.020  1.090
 MGD  C5'  H5'2  single    0.970  0.020  1.090
 MGD  C4'  O4'   single    1.431  0.020  1.431
 MGD  C4'  C3'   single    1.522  0.020  1.522
 MGD  C4'  H4'   single    0.970  0.020  1.090
 MGD  O4'  C1'   single    1.397  0.020  1.397
 MGD  C3'  O3'   single    1.404  0.020  1.404
 MGD  C3'  C2'   single    1.531  0.020  1.531
 MGD  C3'  H3'   single    0.970  0.020  1.090
 MGD  O3'  HO3'  single    0.850  0.020  0.980
 MGD  C2'  O2'   single    1.396  0.020  1.396
 MGD  C2'  C1'   single    1.528  0.020  1.528
 MGD  C2'  H2'   single    0.970  0.020  1.090
 MGD  O2'  HO2'  single    0.850  0.020  0.980
 MGD  C1'  N9    single    1.443  0.020  1.443
 MGD  C1'  H1'   single    0.970  0.020  1.090
 MGD  N9   C8    aromatic  1.376  0.020  1.376
 MGD  N9   C4    aromatic  1.360  0.020  1.360
 MGD  C8   N7    aromatic  1.299  0.020  1.299
 MGD  C8   H8    single    0.930  0.020  1.080
 MGD  N7   C5    aromatic  1.371  0.020  1.371
 MGD  C5   C6    single    1.424  0.020  1.424
 MGD  C5   C4    aromatic  1.383  0.020  1.383
 MGD  C6   O6    double    1.220  0.020  1.220
 MGD  C6   N1    single    1.401  0.020  1.401
 MGD  N1   C2    single    1.365  0.020  1.365
 MGD  N1   HN1   single    0.860  0.020  1.020
 MGD  C2   N2    single    1.342  0.020  1.342
 MGD  C2   N3    double    1.309  0.020  1.309
 MGD  N2   HN21  single    0.890  0.020  1.040
 MGD  N2   HN22  single    0.890  0.020  1.040
 MGD  N3   C4    single    1.340  0.020  1.340
 MGD  C10  C11   single    1.523  0.020  1.523
 MGD  C10  H101  single    0.970  0.020  1.090
 MGD  C10  H102  single    0.970  0.020  1.090
 MGD  C11  O11   single    1.402  0.020  1.402
 MGD  C11  C12   single    1.515  0.020  1.515
 MGD  C11  H11   single    0.970  0.020  1.090
 MGD  O11  C23   single    1.409  0.020  1.409
 MGD  C12  S12   single    1.762  0.020  1.762
 MGD  C12  C13   double    1.337  0.020  1.337
 MGD  S12  H12   single    1.200  0.020  1.300
 MGD  C13  S13   single    1.765  0.020  1.765
 MGD  C13  C14   single    1.502  0.020  1.502
 MGD  S13  H13   single    1.200  0.020  1.300
 MGD  C14  N15   single    1.449  0.020  1.449
 MGD  C14  C23   single    1.525  0.020  1.525
 MGD  C14  H14   single    0.970  0.020  1.090
 MGD  N15  C16   single    1.407  0.020  1.407
 MGD  N15  H15   single    0.890  0.020  1.040
 MGD  C16  C17   single    1.414  0.020  1.414
 MGD  C16  C21   double    1.377  0.020  1.377
 MGD  C17  O17   double    1.232  0.020  1.232
 MGD  C17  N18   single    1.394  0.020  1.394
 MGD  N18  C19   single    1.354  0.020  1.354
 MGD  N18  H18   single    0.860  0.020  1.020
 MGD  C19  N19   single    1.347  0.020  1.347
 MGD  C19  N20   double    1.305  0.020  1.305
 MGD  N19  H191  single    0.890  0.020  1.040
 MGD  N19  H192  single    0.890  0.020  1.040
 MGD  N20  C21   single    1.351  0.020  1.351
 MGD  C21  N22   single    1.359  0.020  1.359
 MGD  N22  C23   single    1.418  0.020  1.418
 MGD  N22  H22   single    0.860  0.020  1.020
 MGD  C23  H23   single    0.970  0.020  1.090

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
 MGD  O5'   PB   O3B    93.25  3.000
 MGD  O5'   PB   O2B   109.33  3.000
 MGD  O3B   PB   O2B   110.44  3.000
 MGD  O5'   PB   O1B   109.88  3.000
 MGD  O3B   PB   O1B   110.56  3.000
 MGD  O2B   PB   O1B   120.08  3.000
 MGD  PA    O3B  PB    123.94  3.000
 MGD  C10   O3A  PA    117.86  3.000
 MGD  O2A   PA   O1A   120.80  3.000
 MGD  O2A   PA   O3A   109.56  3.000
 MGD  O1A   PA   O3A   109.05  3.000
 MGD  O2A   PA   O3B   110.28  3.000
 MGD  O1A   PA   O3B   110.31  3.000
 MGD  O3A   PA   O3B    93.37  3.000
 MGD  C5'   O5'  PB    118.04  3.000
 MGD  H5'2  C5'  H5'1  106.98  3.000
 MGD  H5'2  C5'  C4'   108.20  3.000
 MGD  H5'1  C5'  C4'   110.20  3.000
 MGD  H5'2  C5'  O5'   110.88  3.000
 MGD  H5'1  C5'  O5'   111.61  3.000
 MGD  C4'   C5'  O5'   108.92  3.000
 MGD  H4'   C4'  C3'   110.98  3.000
 MGD  H4'   C4'  O4'   108.01  3.000
 MGD  C3'   C4'  O4'   105.82  3.000
 MGD  H4'   C4'  C5'   109.24  3.000
 MGD  C3'   C4'  C5'   111.86  3.000
 MGD  O4'   C4'  C5'   110.83  3.000
 MGD  C1'   O4'  C4'   110.78  3.000
 MGD  H3'   C3'  C2'   111.88  3.000
 MGD  H3'   C3'  O3'   111.68  3.000
 MGD  C2'   C3'  O3'   110.95  3.000
 MGD  H3'   C3'  C4'   111.87  3.000
 MGD  C2'   C3'  C4'   100.88  3.000
 MGD  O3'   C3'  C4'   109.08  3.000
 MGD  HO3'  O3'  C3'   107.86  3.000
 MGD  H2'   C2'  C1'   109.51  3.000
 MGD  H2'   C2'  O2'   111.59  3.000
 MGD  C1'   C2'  O2'   109.99  3.000
 MGD  H2'   C2'  C3'   109.09  3.000
 MGD  C1'   C2'  C3'   101.05  3.000
 MGD  O2'   C2'  C3'   115.05  3.000
 MGD  HO2'  O2'  C2'   108.79  3.000
 MGD  H1'   C1'  N9    106.16  3.000
 MGD  H1'   C1'  C2'   110.03  3.000
 MGD  N9    C1'  C2'   113.94  3.000
 MGD  H1'   C1'  O4'   111.67  3.000
 MGD  N9    C1'  O4'   109.25  3.000
 MGD  C2'   C1'  O4'   105.89  3.000
 MGD  C4    N9   C8    106.67  3.000
 MGD  C4    N9   C1'   125.92  3.000
 MGD  C8    N9   C1'   127.39  3.000
 MGD  H8    C8   N7    125.03  3.000
 MGD  H8    C8   N9    122.46  3.000
 MGD  N7    C8   N9    112.48  3.000
 MGD  C5    N7   C8    104.96  3.000
 MGD  C4    C5   C6    118.71  3.000
 MGD  C4    C5   N7    110.66  3.000
 MGD  C6    C5   N7    130.63  3.000
 MGD  N1    C6   O6    120.51  3.000
 MGD  N1    C6   C5    110.59  3.000
 MGD  O6    C6   C5    128.89  3.000
 MGD  HN1   N1   C2    118.32  3.000
 MGD  HN1   N1   C6    115.57  3.000
 MGD  C2    N1   C6    126.11  3.000
 MGD  N3    C2   N2    119.98  3.000
 MGD  N3    C2   N1    123.02  3.000
 MGD  N2    C2   N1    116.97  3.000
 MGD  HN22  N2   HN21  116.33  3.000
 MGD  HN22  N2   C2    120.93  3.000
 MGD  HN21  N2   C2    117.47  3.000
 MGD  C4    N3   C2    113.20  3.000
 MGD  N3    C4   C5    128.35  3.000
 MGD  N3    C4   N9    126.42  3.000
 MGD  C5    C4   N9    105.23  3.000
 MGD  H102  C10  H101  107.55  3.000
 MGD  H102  C10  C11   108.96  3.000
 MGD  H101  C10  C11   109.41  3.000
 MGD  H102  C10  O3A   111.77  3.000
 MGD  H101  C10  O3A   111.21  3.000
 MGD  C11   C10  O3A   107.91  3.000
 MGD  H11   C11  C12   107.38  3.000
 MGD  H11   C11  O11   110.60  3.000
 MGD  C12   C11  O11   112.14  3.000
 MGD  H11   C11  C10   108.75  3.000
 MGD  C12   C11  C10   111.36  3.000
 MGD  O11   C11  C10   106.59  3.000
 MGD  C23   O11  C11   113.68  3.000
 MGD  C13   C12  S12   125.54  3.000
 MGD  C13   C12  C11   121.21  3.000
 MGD  S12   C12  C11   113.23  3.000
 MGD  H12   S12  C12    97.48  3.000
 MGD  C14   C13  S13   116.19  3.000
 MGD  C14   C13  C12   121.55  3.000
 MGD  S13   C13  C12   122.19  3.000
 MGD  H13   S13  C13    97.19  3.000
 MGD  H14   C14  C23   107.19  3.000
 MGD  H14   C14  N15   112.63  3.000
 MGD  C23   C14  N15   108.84  3.000
 MGD  H14   C14  C13   108.50  3.000
 MGD  C23   C14  C13   109.10  3.000
 MGD  N15   C14  C13   110.47  3.000
 MGD  H15   N15  C16   111.66  3.000
 MGD  H15   N15  C14   111.74  3.000
 MGD  C16   N15  C14   112.54  3.000
 MGD  C21   C16  C17   118.97  3.000
 MGD  C21   C16  N15   119.86  3.000
 MGD  C17   C16  N15   121.17  3.000
 MGD  N18   C17  O17   120.10  3.000
 MGD  N18   C17  C16   113.65  3.000
 MGD  O17   C17  C16   126.25  3.000
 MGD  H18   N18  C19   119.70  3.000
 MGD  H18   N18  C17   116.52  3.000
 MGD  C19   N18  C17   123.78  3.000
 MGD  N20   C19  N19   120.02  3.000
 MGD  N20   C19  N18   122.26  3.000
 MGD  N19   C19  N18   117.69  3.000
 MGD  H192  N19  H191  115.60  3.000
 MGD  H192  N19  C19   120.18  3.000
 MGD  H191  N19  C19   116.77  3.000
 MGD  C21   N20  C19   117.02  3.000
 MGD  N22   C21  N20   116.16  3.000
 MGD  N22   C21  C16   119.54  3.000
 MGD  N20   C21  C16   124.30  3.000
 MGD  H22   N22  C23   119.20  3.000
 MGD  H22   N22  C21   117.81  3.000
 MGD  C23   N22  C21   122.71  3.000
 MGD  H23   C23  N22   108.64  3.000
 MGD  H23   C23  C14   109.13  3.000
 MGD  N22   C23  C14   110.61  3.000
 MGD  H23   C23  O11   110.13  3.000
 MGD  N22   C23  O11   109.42  3.000
 MGD  C14   C23  O11   108.90  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
 MGD  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 MGD  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 MGD  CONST_03  C5    C4   N9   C8      0.00   0.0  0
 MGD  CONST_04  C4    C5   N7   C8      0.00   0.0  0
 MGD  CONST_05  C4    N9   C8   N7      0.00   0.0  0
 MGD  CONST_06  N7    C8   N9   C1'   180.00   0.0  0
 MGD  CONST_07  C5    C4   N9   C1'   180.00   0.0  0
 MGD  CONST_08  N3    C4   N9   C1'     0.00   0.0  0
 MGD  CONST_09  C2    N1   C6   C5      0.00   0.0  0
 MGD  CONST_10  N3    C2   N1   C6      0.00   0.0  0
 MGD  CONST_11  C4    N3   C2   N1      0.00   0.0  0
 MGD  CONST_12  C19   N18  C17  C16     0.00   0.0  0
 MGD  CONST_13  C19   N20  C21  C16     0.00   0.0  0
 MGD  CONST_14  C23   N22  C21  C16     0.00   0.0  0
 MGD  CONST_15  N20   C19  N18  C17     0.00   0.0  0
 MGD  CONST_16  C21   N20  C19  N18     0.00   0.0  0
 MGD  CONST_17  N22   C21  N20  C19   180.00   0.0  0
 MGD  CONST_18  C23   N22  C21  N20   180.00   0.0  0
 MGD  CONST_19  N2    C2   N1   C6    180.00   0.0  0
 MGD  CONST_20  C2    N1   C6   O6    180.00   0.0  0
 MGD  CONST_21  C4    N3   C2   N2    180.00   0.0  0
 MGD  CONST_22  N19   C19  N18  C17   180.00   0.0  0
 MGD  CONST_23  C19   N18  C17  O17   180.00   0.0  0
 MGD  CONST_24  C21   N20  C19  N19   180.00   0.0  0
 MGD  CONST_25  H8    C8   N9   C1'     0.00   0.0  0
 MGD  CONST_26  HN1   N1   C6   C5    180.00   0.0  0
 MGD  CONST_27  H18   N18  C17  C16   180.00   0.0  0
 MGD  CONST_28  H22   N22  C21  C16   180.00   0.0  0
 MGD  CONST_29  HN21  N2   C2   N1    180.00   0.0  0
 MGD  CONST_31  H191  N19  C19  N18   180.00   0.0  0
 MGD  Var_01    C14   C13  C12  C11    -4.44  30.0  1
 MGD  Var_02    C17   C16  N15  C14  -147.52  30.0  1
 MGD  Var_03    C4'   C5'  O5'  PB   -149.02  30.0  3
 MGD  Var_04    C11   C10  O3A  PA    173.01  30.0  3
 MGD  Var_05    O3A   PA   O3B  PB    150.87  30.0  3
 MGD  Var_06    O5'   PB   O3B  PA    156.27  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
 MGD  chir_03  C4'  C5'  O4'  C3'  negativ
 MGD  chir_04  C3'  O3'  C4'  C2'  positiv
 MGD  chir_05  C2'  O2'  C3'  C1'  positiv
 MGD  chir_06  C1'  O4'  N9   C2'  negativ
 MGD  chir_07  C11  C10  O11  C12  negativ
 MGD  chir_08  C14  N15  C13  C23  negativ
 MGD  chir_09  C23  O11  N22  C14  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
 MGD  plan-1  C1'   0.020
 MGD  plan-1  N9    0.020
 MGD  plan-1  C8    0.020
 MGD  plan-1  N7    0.020
 MGD  plan-1  C5    0.020
 MGD  plan-1  C6    0.020
 MGD  plan-1  O6    0.020
 MGD  plan-1  N1    0.020
 MGD  plan-1  C2    0.020
 MGD  plan-1  N2    0.020
 MGD  plan-1  N3    0.020
 MGD  plan-1  C4    0.020
 MGD  plan-1  H8    0.020
 MGD  plan-1  HN1   0.020
 MGD  plan-1  HN21  0.020
 MGD  plan-1  HN22  0.020
 MGD  plan-2  N15   0.020
 MGD  plan-2  C16   0.020
 MGD  plan-2  C17   0.020
 MGD  plan-2  O17   0.020
 MGD  plan-2  N18   0.020
 MGD  plan-2  C19   0.020
 MGD  plan-2  N19   0.020
 MGD  plan-2  N20   0.020
 MGD  plan-2  C21   0.020
 MGD  plan-2  N22   0.020
 MGD  plan-2  C23   0.020
 MGD  plan-2  H18   0.020
 MGD  plan-2  H191  0.020
 MGD  plan-2  H192  0.020
 MGD  plan-2  H22   0.020
 MGD  plan-3  C14   0.020
 MGD  plan-3  N15   0.020
 MGD  plan-3  C16   0.020
 MGD  plan-3  H15   0.020

