# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 17:17:03 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F
#
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
 M9G  M9G  N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide  peptide  72  41  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M9G
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
 M9G  C27  C  CR15  0  -0.486    4.4471   2.5246   1.7942
 M9G  C25  C  CR5   0   0.419    5.5171   3.2137   1.3281
 M9G  C26  C  CH3   0  -0.748    6.6864   3.8391   1.9826
 M9G  O24  O  O     0  -0.324    5.4255   3.3031  -0.0077
 M9G  N23  N  N     0  -0.168    4.3074   2.6804  -0.4397
 M9G  C22  C  CR5   0   0.144    3.7196   2.2135   0.6235
 M9G  C20  C  C     0   0.555    2.4419   1.4495   0.5529
 M9G  O21  O  O     0  -0.467    1.9164   1.0618   1.5831
 M9G  C38  C  CH2   0  -0.471    3.8011  -3.9535   1.3082
 M9G  C32  C  CR6   0   0.179    4.7887  -2.3298  -0.3631
 M9G  C36  C  CR16  0  -0.243    6.7997  -1.9630  -1.6512
 M9G  C33  C  CR16  0  -0.304    5.0548  -1.1635   0.3491
 M9G  C16  C  C     0   0.582   -0.4504   1.4521  -0.6046
 M9G  C18  C  CH1   0  -0.213    0.7432   0.5665  -0.9915
 M9G  C28  C  CH2   0  -0.618    0.6412  -0.8373  -0.3811
 M9G  C29  C  C     0   0.587    1.8683  -1.6534  -0.7404
 M9G  C40  C  CH2   0  -0.286    1.7328  -2.7874   1.4829
 M9G  C39  C  CH2   0  -0.475    2.3863  -4.1136   1.8459
 M9G  C31  C  CH1   0  -0.119    3.6076  -3.1991  -0.0148
 M9G  C37  C  CR16  0  -0.328    5.6694  -2.7187  -1.3648
 M9G  C35  C  CR16  0  -0.275    7.0574  -0.8005  -0.9384
 M9G  C34  C  CR16  0  -0.229    6.1787  -0.4035   0.0625
 M9G  N30  N  NT    0  -0.490    2.3806  -2.4398   0.2193
 M9G  N19  N  NH1   0  -0.645    1.9839   1.2266  -0.6843
 M9G  O41  O  O     0  -0.492    2.3654  -1.5813  -1.8559
 M9G  C10  C  CR16  0  -0.250  -10.0945  -0.8757   0.5276
 M9G  C13  C  CR15  0  -0.235   -5.0792  -1.2160  -0.9209
 M9G  C01  C  CH3   0  -0.654   -3.1797   2.7019  -1.7280
 M9G  C02  C  CH1   0  -0.159   -2.8937   1.6244  -0.6795
 M9G  C03  C  CR5   0   0.461   -3.9754   0.5883  -0.6597
 M9G  C05  C  CR5   0   0.319   -5.9685  -0.3082  -0.4043
 M9G  C06  C  CR6   0  -0.159   -7.3812  -0.4654  -0.0863
 M9G  C07  C  CR6   0   0.520   -8.0490   0.2995   0.8645
 M9G  C09  C  CR16  0  -0.396   -9.3802   0.1182   1.1795
 M9G  C11  C  CR16  0  -0.250   -9.4658  -1.6640  -0.4281
 M9G  C12  C  CR16  0  -0.309   -8.1319  -1.4544  -0.7318
 M9G  F08  F  F     0  -0.313   -7.3691   1.2597   1.5189
 M9G  N04  N  NR15  0  -0.672   -5.2306   0.8387  -0.2441
 M9G  N14  N  N     0  -0.464   -3.8512  -0.6472  -1.0740
 M9G  N15  N  NH1   0  -0.653   -1.6458   0.9373  -0.9260
 M9G  H16  H  HCR5  0   0.287    4.2133   2.2736   2.8141
 M9G  H3   H  HCH3  0   0.272    7.6206   3.4216   1.6061
 M9G  H4   H  HCH3  0   0.274    6.7077   4.9154   1.8083
 M9G  H5   H  HCH3  0   0.271    6.6422   3.6664   3.0548
 M9G  H23  H  HCH2  0   0.244    4.3976  -3.3524   1.9985
 M9G  H24  H  HCH2  0   0.261    4.3220  -4.8980   1.1560
 M9G  H21  H  HCR6  0   0.252    7.4755  -2.2818  -2.4345
 M9G  H18  H  HCR6  0   0.241    4.3798  -0.8408   1.1338
 M9G  H15  H  HCH1  0   0.311    0.7259   0.4628  -2.0781
 M9G  H6   H  HCH2  0   0.290    0.4820  -0.7709   0.6913
 M9G  H7   H  HCH2  0   0.287   -0.2274  -1.3569  -0.7952
 M9G  H27  H  HCH2  0   0.262    0.6544  -2.8840   1.3642
 M9G  H28  H  HCH2  0   0.244    1.9236  -2.0233   2.2424
 M9G  H25  H  HCH2  0   0.242    1.8734  -4.9330   1.3379
 M9G  H26  H  HCH2  0   0.256    2.3536  -4.3091   2.9169
 M9G  H17  H  HCH1  0   0.261    3.4483  -3.9178  -0.8262
 M9G  H22  H  HCR6  0   0.245    5.4695  -3.6220  -1.9294
 M9G  H20  H  HCR6  0   0.252    7.9344  -0.2065  -1.1608
 M9G  H19  H  HCR6  0   0.245    6.3742   0.4986   0.6277
 M9G  H32  H  HNH1  0   0.415    2.5012   1.6119  -1.4587
 M9G  H2   H  HCR5  0   0.265   -5.2628  -2.2498  -1.1702
 M9G  H8   H  HCH3  0   0.237   -4.1217   3.2083  -1.5178
 M9G  H9   H  HCH3  0   0.251   -2.3912   3.4526  -1.7250
 M9G  H10  H  HCH3  0   0.237   -3.2414   2.2621  -2.7234
 M9G  H11  H  HCH1  0   0.281   -2.8415   2.0980   0.3051
 M9G  H12  H  HCR6  0   0.283   -9.8456   0.7441   1.9298
 M9G  H13  H  HCR6  0   0.266  -10.0185  -2.4362  -0.9453
 M9G  H14  H  HCR6  0   0.266   -7.6573  -2.0592  -1.4939
 M9G  H29  H  HNR5  0   0.419   -5.5697   1.7205   0.1059
 M9G  H31  H  HNH1  0   0.408   -1.7086   0.0520  -1.4077
 M9G  O17  O  O     0  -0.473   -0.3088   2.5371  -0.0695
 M9G  H1   H  HCR6  0   0.272  -11.1385  -1.0279   0.7653

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
 M9G  C10  C11  aromatic  1.389  0.020  1.389
 M9G  C10  C09  aromatic  1.387  0.020  1.387
 M9G  C13  C05  aromatic  1.372  0.020  1.372
 M9G  C13  N14  aromatic  1.362  0.020  1.362
 M9G  C20  O21  double    1.220  0.020  1.220
 M9G  C20  N19  single    1.338  0.020  1.338
 M9G  C20  C22  single    1.490  0.020  1.490
 M9G  C22  C27  aromatic  1.413  0.020  1.413
 M9G  C22  N23  aromatic  1.301  0.020  1.301
 M9G  C26  C25  single    1.479  0.020  1.479
 M9G  C28  C18  single    1.534  0.020  1.534
 M9G  C28  C29  single    1.517  0.020  1.517
 M9G  C01  C02  single    1.530  0.020  1.530
 M9G  C02  C03  single    1.498  0.020  1.498
 M9G  C02  N15  single    1.446  0.020  1.446
 M9G  C03  N04  aromatic  1.346  0.020  1.346
 M9G  C03  N14  aromatic  1.309  0.020  1.309
 M9G  C05  C06  single    1.457  0.020  1.457
 M9G  C05  N04  aromatic  1.373  0.020  1.373
 M9G  C06  C12  aromatic  1.399  0.020  1.399
 M9G  C06  C07  aromatic  1.391  0.020  1.391
 M9G  C07  C09  aromatic  1.380  0.020  1.380
 M9G  C07  F08  single    1.346  0.020  1.346
 M9G  C11  C12  aromatic  1.384  0.020  1.384
 M9G  C16  N15  single    1.341  0.020  1.341
 M9G  C16  O17  double    1.218  0.020  1.218
 M9G  C16  C18  single    1.536  0.020  1.536
 M9G  C18  N19  single    1.439  0.020  1.439
 M9G  C25  C27  aromatic  1.355  0.020  1.355
 M9G  C25  O24  aromatic  1.342  0.020  1.342
 M9G  C29  N30  single    1.342  0.020  1.342
 M9G  C29  O41  double    1.223  0.020  1.223
 M9G  C31  C32  single    1.507  0.020  1.507
 M9G  C31  N30  single    1.462  0.020  1.462
 M9G  C31  C38  single    1.535  0.020  1.535
 M9G  C32  C37  aromatic  1.389  0.020  1.389
 M9G  C32  C33  aromatic  1.392  0.020  1.392
 M9G  C33  C34  aromatic  1.387  0.020  1.387
 M9G  C34  C35  aromatic  1.390  0.020  1.390
 M9G  C35  C36  aromatic  1.388  0.020  1.388
 M9G  C36  C37  aromatic  1.390  0.020  1.390
 M9G  C38  C39  single    1.522  0.020  1.522
 M9G  C39  C40  single    1.522  0.020  1.522
 M9G  C40  N30  single    1.462  0.020  1.462
 M9G  N23  O24  aromatic  1.351  0.020  1.351
 M9G  C10  H1   single    0.930  0.020  1.080
 M9G  C13  H2   single    0.930  0.020  1.080
 M9G  C26  H3   single    0.970  0.020  1.090
 M9G  C26  H4   single    0.970  0.020  1.090
 M9G  C26  H5   single    0.970  0.020  1.090
 M9G  C28  H6   single    0.970  0.020  1.090
 M9G  C28  H7   single    0.970  0.020  1.090
 M9G  C01  H8   single    0.970  0.020  1.090
 M9G  C01  H9   single    0.970  0.020  1.090
 M9G  C01  H10  single    0.970  0.020  1.090
 M9G  C02  H11  single    0.970  0.020  1.090
 M9G  C09  H12  single    0.930  0.020  1.080
 M9G  C11  H13  single    0.930  0.020  1.080
 M9G  C12  H14  single    0.930  0.020  1.080
 M9G  C18  H15  single    0.970  0.020  1.090
 M9G  C27  H16  single    0.930  0.020  1.080
 M9G  C31  H17  single    0.970  0.020  1.090
 M9G  C33  H18  single    0.930  0.020  1.080
 M9G  C34  H19  single    0.930  0.020  1.080
 M9G  C35  H20  single    0.930  0.020  1.080
 M9G  C36  H21  single    0.930  0.020  1.080
 M9G  C37  H22  single    0.930  0.020  1.080
 M9G  C38  H23  single    0.970  0.020  1.090
 M9G  C38  H24  single    0.970  0.020  1.090
 M9G  C39  H25  single    0.970  0.020  1.090
 M9G  C39  H26  single    0.970  0.020  1.090
 M9G  C40  H27  single    0.970  0.020  1.090
 M9G  C40  H28  single    0.970  0.020  1.090
 M9G  N04  H29  single    0.860  0.020  1.020
 M9G  N15  H31  single    0.860  0.020  1.020
 M9G  N19  H32  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
 M9G  H16  C27  C22  128.47  3.000
 M9G  H16  C27  C25  128.03  3.000
 M9G  C22  C27  C25  103.50  3.000
 M9G  O24  C25  C26  117.80  3.000
 M9G  O24  C25  C27  108.80  3.000
 M9G  C26  C25  C27  133.40  3.000
 M9G  H5   C26  H4   108.38  3.000
 M9G  H5   C26  H3   108.33  3.000
 M9G  H4   C26  H3   107.82  3.000
 M9G  H5   C26  C25  109.71  3.000
 M9G  H4   C26  C25  111.23  3.000
 M9G  H3   C26  C25  111.27  3.000
 M9G  N23  O24  C25  110.13  3.000
 M9G  C22  N23  O24  106.14  3.000
 M9G  C20  C22  N23  122.17  3.000
 M9G  N23  C22  C27  111.42  3.000
 M9G  C20  C22  C27  126.41  3.000
 M9G  N19  C20  O21  125.49  3.000
 M9G  N19  C20  C22  115.01  3.000
 M9G  O21  C20  C22  119.49  3.000
 M9G  H24  C38  H23  107.71  3.000
 M9G  H24  C38  C31  111.46  3.000
 M9G  H23  C38  C31  110.06  3.000
 M9G  H24  C38  C39  113.75  3.000
 M9G  H23  C38  C39  110.02  3.000
 M9G  C31  C38  C39  103.83  3.000
 M9G  C37  C32  C31  120.13  3.000
 M9G  C37  C32  C33  118.83  3.000
 M9G  C31  C32  C33  120.97  3.000
 M9G  H21  C36  C35  120.16  3.000
 M9G  H21  C36  C37  119.79  3.000
 M9G  C35  C36  C37  120.05  3.000
 M9G  H18  C33  C34  119.41  3.000
 M9G  H18  C33  C32  120.04  3.000
 M9G  C34  C33  C32  120.55  3.000
 M9G  N15  C16  O17  123.44  3.000
 M9G  O17  C16  C18  122.27  3.000
 M9G  N15  C16  C18  114.28  3.000
 M9G  H15  C18  N19  105.65  3.000
 M9G  H15  C18  C28  107.94  3.000
 M9G  N19  C18  C28  113.09  3.000
 M9G  H15  C18  C16  107.05  3.000
 M9G  N19  C18  C16  110.60  3.000
 M9G  C28  C18  C16  112.07  3.000
 M9G  H7   C28  H6   106.64  3.000
 M9G  H7   C28  C29  107.29  3.000
 M9G  H6   C28  C29  112.67  3.000
 M9G  H7   C28  C18  109.69  3.000
 M9G  H6   C28  C18  110.28  3.000
 M9G  C29  C28  C18  110.14  3.000
 M9G  O41  C29  N30  122.09  3.000
 M9G  O41  C29  C28  120.86  3.000
 M9G  N30  C29  C28  117.04  3.000
 M9G  H28  C40  H27  108.08  3.000
 M9G  H28  C40  N30  110.90  3.000
 M9G  H27  C40  N30  111.45  3.000
 M9G  H28  C40  C39  111.59  3.000
 M9G  H27  C40  C39  111.94  3.000
 M9G  N30  C40  C39  102.88  3.000
 M9G  H26  C39  H25  107.98  3.000
 M9G  H26  C39  C40  112.20  3.000
 M9G  H25  C39  C40  109.95  3.000
 M9G  H26  C39  C38  113.21  3.000
 M9G  H25  C39  C38  110.56  3.000
 M9G  C40  C39  C38  102.89  3.000
 M9G  H17  C31  N30  109.71  3.000
 M9G  H17  C31  C32  108.73  3.000
 M9G  N30  C31  C32  113.28  3.000
 M9G  H17  C31  C38  109.53  3.000
 M9G  N30  C31  C38  102.88  3.000
 M9G  C32  C31  C38  112.57  3.000
 M9G  H22  C37  C36  119.73  3.000
 M9G  H22  C37  C32  119.47  3.000
 M9G  C36  C37  C32  120.80  3.000
 M9G  H20  C35  C34  120.23  3.000
 M9G  H20  C35  C36  120.31  3.000
 M9G  C34  C35  C36  119.46  3.000
 M9G  H19  C34  C35  120.00  3.000
 M9G  H19  C34  C33  119.69  3.000
 M9G  C35  C34  C33  120.31  3.000
 M9G  C31  N30  C40  112.76  3.000
 M9G  C40  N30  C29  126.02  3.000
 M9G  C31  N30  C29  120.67  3.000
 M9G  H32  N19  C18  117.00  3.000
 M9G  H32  N19  C20  118.10  3.000
 M9G  C18  N19  C20  124.69  3.000
 M9G  H1   C10  C11  120.55  3.000
 M9G  H1   C10  C09  119.65  3.000
 M9G  C11  C10  C09  119.80  3.000
 M9G  H2   C13  N14  121.84  3.000
 M9G  H2   C13  C05  127.63  3.000
 M9G  N14  C13  C05  110.51  3.000
 M9G  H10  C01  H9   108.77  3.000
 M9G  H10  C01  H8   108.34  3.000
 M9G  H9   C01  H8   107.76  3.000
 M9G  H10  C01  C02  110.62  3.000
 M9G  H9   C01  C02  110.38  3.000
 M9G  H8   C01  C02  110.88  3.000
 M9G  H11  C02  N15  108.55  3.000
 M9G  H11  C02  C03  108.79  3.000
 M9G  N15  C02  C03  107.27  3.000
 M9G  H11  C02  C01  108.71  3.000
 M9G  N15  C02  C01  112.28  3.000
 M9G  C03  C02  C01  111.17  3.000
 M9G  N14  C03  N04  111.22  3.000
 M9G  N14  C03  C02  125.46  3.000
 M9G  N04  C03  C02  123.29  3.000
 M9G  N04  C05  C06  125.86  3.000
 M9G  N04  C05  C13  104.38  3.000
 M9G  C06  C05  C13  129.76  3.000
 M9G  C12  C06  C07  116.51  3.000
 M9G  C07  C06  C05  123.75  3.000
 M9G  C12  C06  C05  119.72  3.000
 M9G  F08  C07  C09  118.03  3.000
 M9G  F08  C07  C06  118.81  3.000
 M9G  C09  C07  C06  123.16  3.000
 M9G  H12  C09  C07  119.81  3.000
 M9G  H12  C09  C10  121.26  3.000
 M9G  C07  C09  C10  118.93  3.000
 M9G  H13  C11  C12  119.72  3.000
 M9G  H13  C11  C10  120.20  3.000
 M9G  C12  C11  C10  120.08  3.000
 M9G  H14  C12  C11  119.50  3.000
 M9G  H14  C12  C06  118.97  3.000
 M9G  C11  C12  C06  121.52  3.000
 M9G  H29  N04  C05  126.21  3.000
 M9G  H29  N04  C03  125.74  3.000
 M9G  C05  N04  C03  108.04  3.000
 M9G  C03  N14  C13  105.85  3.000
 M9G  H31  N15  C02  116.38  3.000
 M9G  H31  N15  C16  120.43  3.000
 M9G  C02  N15  C16  123.11  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
 M9G  CONST_01  O24  N23  C22  C27    0.00   0.0  0
 M9G  CONST_02  N23  O24  C25  C27    0.00   0.0  0
 M9G  CONST_03  N23  C22  C27  C25    0.00   0.0  0
 M9G  CONST_04  C22  N23  O24  C25    0.00   0.0  0
 M9G  CONST_05  C22  C27  C25  O24    0.00   0.0  0
 M9G  CONST_06  C35  C36  C37  C32    0.00   0.0  0
 M9G  CONST_07  C35  C34  C33  C32    0.00   0.0  0
 M9G  CONST_08  C33  C34  C35  C36    0.00   0.0  0
 M9G  CONST_09  C33  C32  C37  C36    0.00   0.0  0
 M9G  CONST_10  C34  C33  C32  C37    0.00   0.0  0
 M9G  CONST_11  C34  C35  C36  C37    0.00   0.0  0
 M9G  CONST_12  C06  C12  C11  C10    0.00   0.0  0
 M9G  CONST_13  C06  C07  C09  C10    0.00   0.0  0
 M9G  CONST_16  C03  N04  C05  C13    0.00   0.0  0
 M9G  CONST_17  N04  C03  N14  C13    0.00   0.0  0
 M9G  CONST_18  C06  C05  N04  C03  180.00   0.0  0
 M9G  CONST_19  C05  C13  N14  C03    0.00   0.0  0
 M9G  CONST_20  C11  C12  C06  C05  180.00   0.0  0
 M9G  CONST_21  C09  C07  C06  C05  180.00   0.0  0
 M9G  CONST_22  N14  C03  N04  C05    0.00   0.0  0
 M9G  CONST_23  N14  C13  C05  C06  180.00   0.0  0
 M9G  CONST_25  C11  C12  C06  C07    0.00   0.0  0
 M9G  CONST_26  C11  C10  C09  C07    0.00   0.0  0
 M9G  CONST_27  C12  C11  C10  C09    0.00   0.0  0
 M9G  CONST_28  C12  C06  C07  C09    0.00   0.0  0
 M9G  CONST_30  N14  C13  C05  N04    0.00   0.0  0
 M9G  CONST_31  C31  C32  C37  C36  180.00   0.0  0
 M9G  CONST_32  C34  C33  C32  C31  180.00   0.0  0
 M9G  CONST_33  C20  C22  C27  C25  180.00   0.0  0
 M9G  CONST_34  C22  C27  C25  C26  180.00   0.0  0
 M9G  CONST_35  N23  O24  C25  C26  180.00   0.0  0
 M9G  CONST_36  C20  C22  N23  O24  180.00   0.0  0
 M9G  CONST_37  F08  C07  C09  C10  180.00   0.0  0
 M9G  CONST_38  C02  C03  N14  C13  180.00   0.0  0
 M9G  CONST_39  C05  N04  C03  C02  180.00   0.0  0
 M9G  CONST_40  F08  C07  C06  C05    0.00   0.0  0
 M9G  CONST_41  F08  C07  C06  C12  180.00   0.0  0
 M9G  CONST_42  H16  C27  C25  O24  180.00   0.0  0
 M9G  CONST_43  H21  C36  C37  C32  180.00   0.0  0
 M9G  CONST_44  H19  C34  C33  C32  180.00   0.0  0
 M9G  CONST_45  H22  C37  C32  C33  180.00   0.0  0
 M9G  CONST_46  H20  C35  C34  C33  180.00   0.0  0
 M9G  CONST_47  H18  C33  C32  C31    0.00   0.0  0
 M9G  CONST_48  H14  C12  C11  C10  180.00   0.0  0
 M9G  CONST_49  H29  N04  C05  C13  180.00   0.0  0
 M9G  CONST_50  H2   C13  N14  C03  180.00   0.0  0
 M9G  CONST_51  H13  C11  C12  C06  180.00   0.0  0
 M9G  CONST_52  H12  C09  C07  C06  180.00   0.0  0
 M9G  CONST_53  H1   C10  C09  C07  180.00   0.0  0
 M9G  CONST_54  C31  N30  C29  C28  180.00   0.0  0
 M9G  CONST_55  C40  N30  C29  C28    0.00   0.0  0
 M9G  CONST_56  O41  C29  N30  C40  180.00   0.0  0
 M9G  CONST_57  O41  C29  N30  C31    0.00   0.0  0
 M9G  CONST_58  C18  N19  C20  C22  180.00   0.0  0
 M9G  CONST_59  H32  N19  C20  C22    0.00   0.0  0
 M9G  CONST_60  C18  N19  C20  O21    0.00   0.0  0
 M9G  CONST_61  C02  N15  C16  C18  180.00   0.0  0
 M9G  CONST_62  C02  N15  C16  O17    0.00   0.0  0
 M9G  CONST_63  H31  N15  C16  C18    0.00   0.0  0
 M9G  Var_01    N30  C40  C39  C38   33.54  30.0  1
 M9G  Var_02    C31  C38  C39  C40  -38.48  30.0  1
 M9G  Var_03    C31  N30  C40  C39  -16.73  30.0  1
 M9G  Var_04    O21  C20  C22  C27    1.96  30.0  2
 M9G  Var_05    H3   C26  C25  C27  121.25  30.0  2
 M9G  Var_06    N30  C29  C28  C18  139.79  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
 M9G  chir_01  C18  C28  C16  N19  negativ
 M9G  chir_02  C31  N30  C32  C38  negativ
 M9G  chir_03  C02  N15  C01  C03  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
 M9G  plan-1  C27  0.020
 M9G  plan-1  C25  0.020
 M9G  plan-1  C26  0.020
 M9G  plan-1  O24  0.020
 M9G  plan-1  N23  0.020
 M9G  plan-1  C22  0.020
 M9G  plan-1  C20  0.020
 M9G  plan-1  H16  0.020
 M9G  plan-2  C13  0.020
 M9G  plan-2  C02  0.020
 M9G  plan-2  C03  0.020
 M9G  plan-2  C05  0.020
 M9G  plan-2  C06  0.020
 M9G  plan-2  N04  0.020
 M9G  plan-2  N14  0.020
 M9G  plan-2  H2   0.020
 M9G  plan-2  H29  0.020
 M9G  plan-3  C32  0.020
 M9G  plan-3  C36  0.020
 M9G  plan-3  C33  0.020
 M9G  plan-3  C31  0.020
 M9G  plan-3  C37  0.020
 M9G  plan-3  C35  0.020
 M9G  plan-3  C34  0.020
 M9G  plan-3  H21  0.020
 M9G  plan-3  H18  0.020
 M9G  plan-3  H22  0.020
 M9G  plan-3  H20  0.020
 M9G  plan-3  H19  0.020
 M9G  plan-4  C10  0.020
 M9G  plan-4  C05  0.020
 M9G  plan-4  C06  0.020
 M9G  plan-4  C07  0.020
 M9G  plan-4  C09  0.020
 M9G  plan-4  C11  0.020
 M9G  plan-4  C12  0.020
 M9G  plan-4  F08  0.020
 M9G  plan-4  H12  0.020
 M9G  plan-4  H13  0.020
 M9G  plan-4  H14  0.020
 M9G  plan-4  H1   0.020
 M9G  plan-5  C16  0.020
 M9G  plan-5  C18  0.020
 M9G  plan-5  C02  0.020
 M9G  plan-5  N15  0.020
 M9G  plan-5  H31  0.020
 M9G  plan-5  O17  0.020
 M9G  plan-6  C28  0.020
 M9G  plan-6  C29  0.020
 M9G  plan-6  C40  0.020
 M9G  plan-6  C31  0.020
 M9G  plan-6  N30  0.020
 M9G  plan-6  O41  0.020
 M9G  plan-7  C22  0.020
 M9G  plan-7  C20  0.020
 M9G  plan-7  O21  0.020
 M9G  plan-7  C18  0.020
 M9G  plan-7  N19  0.020
 M9G  plan-7  H32  0.020

