# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 09:11:50 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: (2R,3S,4R,5R,6R,11R,13R)-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-3,4,5,6,11,12,13,14-octahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-9,16-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1C[C@](C)(O)Cc2cc3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@H]([C@@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12
#
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
 MNG  MNG  (2R,3S,4R,5R,6R,11R,13R)-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-3,4,5,6,11,12,13,14-octahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-9,16-dione  ligand  70  39  .  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_MNG
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
 MNG  C1    C  CR6   0   0.386   3.3197   -5.2771   1.9566
 MNG  C2    C  CR6   0   0.043   3.0032   -5.2460   0.5833
 MNG  C3    C  CR16  0  -0.395   1.6890   -5.2031   0.1946
 MNG  C4    C  CR6   0   0.366   0.6490   -5.1701   1.1293
 MNG  C5    C  C     0   0.427  -0.1614   -5.1556   3.4583
 MNG  C6    C  CR6   0   0.371  -0.8810   -5.0700   5.8640
 MNG  C7    C  CR16  0   0.013  -1.6743   -5.1712   8.2613
 MNG  C8    C  C     0  -0.486  -1.1981   -4.9236   9.6845
 MNG  C9    C  CR6   0   0.230   0.0737   -5.6972  10.0087
 MNG  C10   C  C     0  -0.529   1.1728   -5.1946   9.0746
 MNG  C11   C  CR16  0  -0.383   1.7735   -5.2558   6.6597
 MNG  C12   C  C     0   0.331   2.6074   -5.3255   4.3551
 MNG  C16   C  CR6   0  -0.171   2.3039   -5.2511   2.9133
 MNG  C17   C  CR6   0  -0.228   0.9528   -5.1897   2.4972
 MNG  C18   C  CR6   0  -0.141   0.1342   -5.1509   4.8903
 MNG  C19   C  CR66  0  -0.107  -0.5579   -5.1064   7.2387
 MNG  C20   C  CR66  0   0.112   0.7720   -5.1907   7.6271
 MNG  C21   C  CR6   0  -0.025   1.4690   -5.2409   5.3158
 MNG  C1'   C  CH1   0   0.190   5.6129   -5.4935   1.3818
 MNG  C2'   C  CH1   0   0.027   5.8887   -6.9854   1.1332
 MNG  C3'   C  CH1   0  -0.217   4.7385   -7.6259   0.3519
 MNG  C4'   C  CH1   0   0.121   4.4151   -6.7447  -0.8602
 MNG  C5'   C  CT    0   0.116   4.1334   -5.2953  -0.4196
 MNG  C5M   C  CH3   0  -0.680   3.9032   -4.3885  -1.6161
 MNG  C9M   C  CH3   0  -0.684  -0.1188   -7.2053   9.8619
 MNG  O1    O  O2    0  -0.466   4.5979   -5.3294   2.3598
 MNG  O4    O  OH1   0  -0.623  -0.5897   -5.1232   0.6507
 MNG  O5    O  O     0  -0.455  -1.3181   -5.1348   3.0329
 MNG  O6    O  OH1   0  -0.600  -2.1496   -4.9726   5.4863
 MNG  O7    O  O2    0  -0.523  -2.6750   -4.2317   7.8799
 MNG  O9    O  OH1   0  -0.669   0.3833   -5.3755  11.3503
 MNG  O12   O  O     0  -0.366   3.7354   -5.4530   4.7867
 MNG  O1'   O  O2    0  -0.470   5.3093   -4.8083   0.2224
 MNG  O2'   O  OH1   0  -0.650   6.2040   -7.6451   2.3289
 MNG  O4'   O  OH1   0  -0.663   3.3193   -7.2608  -1.5542
 MNG  N1    N  NT    0  -0.429   4.9169   -8.9971  -0.0974
 MNG  H3    H  HCR6  0   0.276   1.4234   -5.1837  -0.8539
 MNG  H7    H  HCR6  0   0.253  -2.1144   -6.1799   8.2056
 MNG  H81   H  H     0   0.259  -1.9832   -5.2080  10.3891
 MNG  H82   H  H     0   0.255  -1.0067   -3.8533   9.8137
 MNG  H101  H  H     0   0.276   1.4313   -4.1691   9.3604
 MNG  H102  H  H     0   0.260   2.0830   -5.7888   9.1971
 MNG  H11   H  HCR6  0   0.258   2.8046   -5.3279   6.9778
 MNG  H1'   H  HCH1  0   0.271   6.4991   -5.0259   1.8144
 MNG  H2'   H  HCH1  0   0.257   6.7976   -7.0177   0.5227
 MNG  H3'   H  HCH1  0   0.263   3.8447   -7.6462   0.9882
 MNG  H4'   H  HCH1  0   0.218   5.3050   -6.6899  -1.5091
 MNG  H5M1  H  HCH3  0   0.252   4.7807   -4.4077  -2.2631
 MNG  H5M2  H  HCH3  0   0.251   3.7254   -3.3620  -1.2965
 MNG  H5M3  H  HCH3  0   0.251   3.0503   -4.7140  -2.2063
 MNG  H1M1  H  HCH3  0   0.209   7.0229   -9.3651  -0.0225
 MNG  H1M2  H  HCH3  0   0.242   6.4384   -8.5458  -1.4779
 MNG  H1M3  H  HCH3  0   0.243   6.1132  -10.2549  -1.2446
 MNG  H2M1  H  HCH3  0   0.231   4.4468  -10.9751   0.3588
 MNG  H2M2  H  HCH3  0   0.235   3.5815   -9.7741   1.3122
 MNG  H2M3  H  HCH3  0   0.205   5.2747  -10.1407   1.6767
 MNG  H7M1  H  HCH3  0   0.222  -4.2604   -5.3986   8.5655
 MNG  H7M2  H  HCH3  0   0.234  -3.8207   -4.0295   9.6101
 MNG  H7M3  H  HCH3  0   0.253  -4.6309   -3.7359   8.0640
 MNG  H9M1  H  HCH3  0   0.240   0.7794   -7.7329  10.1917
 MNG  H9M2  H  HCH3  0   0.233  -0.3015   -7.5091   8.8303
 MNG  H9M3  H  HCH3  0   0.241  -0.9580   -7.5510  10.4676
 MNG  HO4   H  HOH1  0   0.480  -1.1905   -5.1179   1.4376
 MNG  HO6   H  HOH1  0   0.487  -2.6683   -4.6778   6.2682
 MNG  HO9   H  HOH1  0   0.444   1.1598   -5.8815  11.6144
 MNG  HO2'  H  HOH1  0   0.449   5.4186   -7.6766   2.8870
 MNG  HO4'  H  HOH1  0   0.445   3.4070   -8.2240  -1.4791
 MNG  C1M   C  CH3   0  -0.539   6.1855   -9.2962  -0.7293
 MNG  C2M   C  CH3   0  -0.514   4.5470  -10.0141   0.8667
 MNG  C7M   C  CH3   0  -0.412  -3.9040   -4.3641   8.5744

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
 MNG  C1   C2    aromatic  1.410  0.020  1.410
 MNG  C1   C16   aromatic  1.396  0.020  1.396
 MNG  C1   O1    single    1.341  0.020  1.341
 MNG  C2   C3    aromatic  1.371  0.020  1.371
 MNG  C2   C5'   single    1.512  0.020  1.512
 MNG  C3   C4    aromatic  1.399  0.020  1.399
 MNG  C3   H3    single    0.930  0.020  1.080
 MNG  C4   C17   aromatic  1.401  0.020  1.401
 MNG  C4   O4    single    1.329  0.020  1.329
 MNG  C5   C17   single    1.472  0.020  1.472
 MNG  C5   C18   single    1.462  0.020  1.462
 MNG  C5   O5    double    1.233  0.020  1.233
 MNG  C6   C18   aromatic  1.409  0.020  1.409
 MNG  C6   C19   aromatic  1.413  0.020  1.413
 MNG  C6   O6    single    1.327  0.020  1.327
 MNG  C7   C8    single    1.521  0.020  1.521
 MNG  C7   C19   single    1.515  0.020  1.515
 MNG  C7   O7    single    1.425  0.020  1.425
 MNG  C7   H7    single    0.970  0.020  1.090
 MNG  C8   C9    single    1.524  0.020  1.524
 MNG  C8   H81   single    0.970  0.020  1.090
 MNG  C8   H82   single    0.970  0.020  1.090
 MNG  C9   C10   single    1.527  0.020  1.527
 MNG  C9   C9M   single    1.527  0.020  1.527
 MNG  C9   O9    single    1.414  0.020  1.414
 MNG  C10  C20   single    1.502  0.020  1.502
 MNG  C10  H101  single    0.970  0.020  1.090
 MNG  C10  H102  single    0.970  0.020  1.090
 MNG  C11  C20   aromatic  1.394  0.020  1.394
 MNG  C11  C21   aromatic  1.378  0.020  1.378
 MNG  C11  H11   single    0.930  0.020  1.080
 MNG  C12  C16   single    1.475  0.020  1.475
 MNG  C12  C21   single    1.492  0.020  1.492
 MNG  C12  O12   double    1.214  0.020  1.214
 MNG  C16  C17   aromatic  1.415  0.020  1.415
 MNG  C18  C21   aromatic  1.404  0.020  1.404
 MNG  C19  C20   aromatic  1.388  0.020  1.388
 MNG  C1'  C2'   single    1.537  0.020  1.537
 MNG  C1'  O1    single    1.419  0.020  1.419
 MNG  C1'  O1'   single    1.381  0.020  1.381
 MNG  C1'  H1'   single    0.970  0.020  1.090
 MNG  C2'  C3'   single    1.531  0.020  1.531
 MNG  C2'  O2'   single    1.402  0.020  1.402
 MNG  C2'  H2'   single    0.970  0.020  1.090
 MNG  C3'  C4'   single    1.533  0.020  1.533
 MNG  C3'  N1    single    1.454  0.020  1.454
 MNG  C3'  H3'   single    0.970  0.020  1.090
 MNG  C4'  C5'   single    1.541  0.020  1.541
 MNG  C4'  O4'   single    1.396  0.020  1.396
 MNG  C4'  H4'   single    0.970  0.020  1.090
 MNG  C5'  C5M   single    1.519  0.020  1.519
 MNG  C5'  O1'   single    1.425  0.020  1.425
 MNG  C5M  H5M1  single    0.970  0.020  1.090
 MNG  C5M  H5M2  single    0.970  0.020  1.090
 MNG  C5M  H5M3  single    0.970  0.020  1.090
 MNG  C1M  N1    single    1.448  0.020  1.448
 MNG  C1M  H1M1  single    0.970  0.020  1.090
 MNG  C1M  H1M2  single    0.970  0.020  1.090
 MNG  C1M  H1M3  single    0.970  0.020  1.090
 MNG  C2M  N1    single    1.449  0.020  1.449
 MNG  C2M  H2M1  single    0.970  0.020  1.090
 MNG  C2M  H2M2  single    0.970  0.020  1.090
 MNG  C2M  H2M3  single    0.970  0.020  1.090
 MNG  C7M  O7    single    1.418  0.020  1.418
 MNG  C7M  H7M1  single    0.970  0.020  1.090
 MNG  C7M  H7M2  single    0.970  0.020  1.090
 MNG  C7M  H7M3  single    0.970  0.020  1.090
 MNG  C9M  H9M1  single    0.970  0.020  1.090
 MNG  C9M  H9M2  single    0.970  0.020  1.090
 MNG  C9M  H9M3  single    0.970  0.020  1.090
 MNG  O4   HO4   single    0.850  0.020  0.980
 MNG  O6   HO6   single    0.850  0.020  0.980
 MNG  O9   HO9   single    0.850  0.020  0.980
 MNG  O2'  HO2'  single    0.850  0.020  0.980
 MNG  O4'  HO4'  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
 MNG  O1    C1   C16   119.23  3.000
 MNG  O1    C1   C2    120.51  3.000
 MNG  C16   C1   C2    120.27  3.000
 MNG  C5'   C2   C3    121.97  3.000
 MNG  C5'   C2   C1    118.54  3.000
 MNG  C3    C2   C1    119.47  3.000
 MNG  H3    C3   C4    117.69  3.000
 MNG  H3    C3   C2    120.71  3.000
 MNG  C4    C3   C2    121.60  3.000
 MNG  O4    C4   C17   123.65  3.000
 MNG  O4    C4   C3    116.96  3.000
 MNG  C17   C4   C3    119.39  3.000
 MNG  O5    C5   C18   121.85  3.000
 MNG  O5    C5   C17   119.04  3.000
 MNG  C18   C5   C17   119.11  3.000
 MNG  O6    C6   C19   119.83  3.000
 MNG  O6    C6   C18   119.75  3.000
 MNG  C19   C6   C18   120.41  3.000
 MNG  H7    C7   O7    108.04  3.000
 MNG  H7    C7   C19   107.42  3.000
 MNG  O7    C7   C19   107.98  3.000
 MNG  H7    C7   C8    108.75  3.000
 MNG  O7    C7   C8    111.29  3.000
 MNG  C19   C7   C8    113.19  3.000
 MNG  H82   C8   H81   107.69  3.000
 MNG  H82   C8   C9    108.99  3.000
 MNG  H81   C8   C9    109.30  3.000
 MNG  H82   C8   C7    108.92  3.000
 MNG  H81   C8   C7    109.64  3.000
 MNG  C9    C8   C7    112.20  3.000
 MNG  O9    C9   C9M   110.09  3.000
 MNG  O9    C9   C10   110.36  3.000
 MNG  C9M   C9   C10   110.90  3.000
 MNG  O9    C9   C8    105.61  3.000
 MNG  C9M   C9   C8    112.07  3.000
 MNG  C10   C9   C8    107.66  3.000
 MNG  H102  C10  H101  106.43  3.000
 MNG  H102  C10  C20   109.35  3.000
 MNG  H101  C10  C20   108.18  3.000
 MNG  H102  C10  C9    110.58  3.000
 MNG  H101  C10  C9    108.56  3.000
 MNG  C20   C10  C9    113.47  3.000
 MNG  H11   C11  C21   119.89  3.000
 MNG  H11   C11  C20   118.94  3.000
 MNG  C21   C11  C20   121.16  3.000
 MNG  O12   C12  C21   119.07  3.000
 MNG  O12   C12  C16   122.93  3.000
 MNG  C21   C12  C16   118.00  3.000
 MNG  C17   C16  C12   119.08  3.000
 MNG  C17   C16  C1    119.61  3.000
 MNG  C12   C16  C1    121.29  3.000
 MNG  C16   C17  C5    122.13  3.000
 MNG  C16   C17  C4    119.64  3.000
 MNG  C5    C17  C4    118.23  3.000
 MNG  C21   C18  C6    118.64  3.000
 MNG  C21   C18  C5    119.27  3.000
 MNG  C6    C18  C5    122.09  3.000
 MNG  C20   C19  C7    120.96  3.000
 MNG  C20   C19  C6    119.54  3.000
 MNG  C7    C19  C6    119.29  3.000
 MNG  C19   C20  C11   119.80  3.000
 MNG  C19   C20  C10   121.70  3.000
 MNG  C11   C20  C10   118.49  3.000
 MNG  C18   C21  C12   122.27  3.000
 MNG  C18   C21  C11   120.43  3.000
 MNG  C12   C21  C11   117.30  3.000
 MNG  H1'   C1'  O1'   107.38  3.000
 MNG  H1'   C1'  O1    104.96  3.000
 MNG  O1'   C1'  O1    111.35  3.000
 MNG  H1'   C1'  C2'   109.52  3.000
 MNG  O1'   C1'  C2'   112.66  3.000
 MNG  O1    C1'  C2'   110.61  3.000
 MNG  H2'   C2'  O2'   105.96  3.000
 MNG  H2'   C2'  C3'   109.06  3.000
 MNG  O2'   C2'  C3'   114.05  3.000
 MNG  H2'   C2'  C1'   105.52  3.000
 MNG  O2'   C2'  C1'   111.05  3.000
 MNG  C3'   C2'  C1'   110.72  3.000
 MNG  H3'   C3'  N1    105.17  3.000
 MNG  H3'   C3'  C4'   107.29  3.000
 MNG  N1    C3'  C4'   108.88  3.000
 MNG  H3'   C3'  C2'   108.89  3.000
 MNG  N1    C3'  C2'   117.40  3.000
 MNG  C4'   C3'  C2'   108.76  3.000
 MNG  H4'   C4'  O4'   111.06  3.000
 MNG  H4'   C4'  C5'   105.61  3.000
 MNG  O4'   C4'  C5'   110.27  3.000
 MNG  H4'   C4'  C3'   108.88  3.000
 MNG  O4'   C4'  C3'   110.26  3.000
 MNG  C5'   C4'  C3'   110.68  3.000
 MNG  O1'   C5'  C5M   106.02  3.000
 MNG  O1'   C5'  C4'   107.41  3.000
 MNG  C5M   C5'  C4'   111.34  3.000
 MNG  O1'   C5'  C2    107.87  3.000
 MNG  C5M   C5'  C2    112.95  3.000
 MNG  C4'   C5'  C2    110.92  3.000
 MNG  H5M3  C5M  H5M2  108.26  3.000
 MNG  H5M3  C5M  H5M1  107.70  3.000
 MNG  H5M2  C5M  H5M1  108.78  3.000
 MNG  H5M3  C5M  C5'   111.58  3.000
 MNG  H5M2  C5M  C5'   110.85  3.000
 MNG  H5M1  C5M  C5'   109.57  3.000
 MNG  H9M3  C9M  H9M2  107.93  3.000
 MNG  H9M3  C9M  H9M1  108.16  3.000
 MNG  H9M2  C9M  H9M1  106.78  3.000
 MNG  H9M3  C9M  C9    110.88  3.000
 MNG  H9M2  C9M  C9    112.76  3.000
 MNG  H9M1  C9M  C9    110.13  3.000
 MNG  C1'   O1   C1    118.62  3.000
 MNG  HO4   O4   C4    106.24  3.000
 MNG  HO6   O6   C6    107.45  3.000
 MNG  C7M   O7   C7    114.59  3.000
 MNG  HO9   O9   C9    108.48  3.000
 MNG  C5'   O1'  C1'   112.96  3.000
 MNG  HO2'  O2'  C2'   109.03  3.000
 MNG  HO4'  O4'  C4'   104.92  3.000
 MNG  C2M   N1   C1M   111.64  3.000
 MNG  C2M   N1   C3'   115.14  3.000
 MNG  C1M   N1   C3'   115.91  3.000
 MNG  H1M3  C1M  H1M2  107.22  3.000
 MNG  H1M3  C1M  H1M1  107.43  3.000
 MNG  H1M2  C1M  H1M1  107.96  3.000
 MNG  H1M3  C1M  N1    109.24  3.000
 MNG  H1M2  C1M  N1    111.15  3.000
 MNG  H1M1  C1M  N1    113.59  3.000
 MNG  H2M3  C2M  H2M2  108.14  3.000
 MNG  H2M3  C2M  H2M1  107.64  3.000
 MNG  H2M2  C2M  H2M1  107.62  3.000
 MNG  H2M3  C2M  N1    113.77  3.000
 MNG  H2M2  C2M  N1    110.09  3.000
 MNG  H2M1  C2M  N1    109.37  3.000
 MNG  H7M3  C7M  H7M2  108.61  3.000
 MNG  H7M3  C7M  H7M1  108.93  3.000
 MNG  H7M2  C7M  H7M1  108.80  3.000
 MNG  H7M3  C7M  O7    107.18  3.000
 MNG  H7M2  C7M  O7    111.72  3.000
 MNG  H7M1  C7M  O7    111.51  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
 MNG  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 MNG  CONST_02  C4    C17  C16  C1      0.00   0.0  0
 MNG  CONST_03  C17   C16  C1   C2      0.00   0.0  0
 MNG  CONST_04  C17   C4   C3   C2      0.00   0.0  0
 MNG  CONST_05  C16   C1   C2   C3      0.00   0.0  0
 MNG  CONST_06  C16   C17  C4   C3      0.00   0.0  0
 MNG  CONST_07  C11   C21  C18  C6      0.00   0.0  0
 MNG  CONST_08  C11   C20  C19  C6      0.00   0.0  0
 MNG  CONST_09  C20   C19  C6   C18     0.00   0.0  0
 MNG  CONST_10  C20   C11  C21  C18     0.00   0.0  0
 MNG  CONST_11  C21   C18  C6   C19     0.00   0.0  0
 MNG  CONST_12  C21   C11  C20  C19     0.00   0.0  0
 MNG  CONST_13  O4    C4   C3   C2    180.00   0.0  0
 MNG  CONST_14  O4    C4   C17  C5      0.00   0.0  0
 MNG  CONST_15  O6    C6   C18  C5      0.00   0.0  0
 MNG  CONST_16  O6    C6   C19  C7      0.00   0.0  0
 MNG  CONST_17  O4    C4   C17  C16   180.00   0.0  0
 MNG  CONST_18  O6    C6   C19  C20   180.00   0.0  0
 MNG  CONST_19  O6    C6   C18  C21   180.00   0.0  0
 MNG  CONST_20  H3    C3   C2   C1    180.00   0.0  0
 MNG  CONST_21  H11   C11  C20  C10     0.00   0.0  0
 MNG  Var_01    C11   C20  C10  C9   -155.92  30.0  1
 MNG  Var_02    H7M1  C7M  O7   C7    -49.88  30.0  3
 MNG  Var_03    H1M1  C1M  N1   C3'    74.44  30.0  3
 MNG  Var_04    H2M1  C2M  N1   C3'   164.24  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
 MNG  chir_01  C7   C8   C19  O7   positiv
 MNG  chir_02  C9   C9M  C10  C8   negativ
 MNG  chir_03  C1'  C2'  O1   O1'  positiv
 MNG  chir_04  C2'  O2'  C1'  C3'  positiv
 MNG  chir_05  C3'  N1   C4'  C2'  positiv
 MNG  chir_06  C4'  O4'  C5'  C3'  negativ
 MNG  chir_07  C5'  O1'  C4'  C2   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
 MNG  plan-1  C1   0.020
 MNG  plan-1  C2   0.020
 MNG  plan-1  C3   0.020
 MNG  plan-1  C4   0.020
 MNG  plan-1  C5   0.020
 MNG  plan-1  C6   0.020
 MNG  plan-1  C7   0.020
 MNG  plan-1  C10  0.020
 MNG  plan-1  C11  0.020
 MNG  plan-1  C12  0.020
 MNG  plan-1  C16  0.020
 MNG  plan-1  C17  0.020
 MNG  plan-1  C18  0.020
 MNG  plan-1  C19  0.020
 MNG  plan-1  C20  0.020
 MNG  plan-1  C21  0.020
 MNG  plan-1  C5'  0.020
 MNG  plan-1  O1   0.020
 MNG  plan-1  O4   0.020
 MNG  plan-1  O5   0.020
 MNG  plan-1  O6   0.020
 MNG  plan-1  O12  0.020
 MNG  plan-1  H3   0.020
 MNG  plan-1  H11  0.020

