# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:36:53 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
#
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
 9MP  9MP  (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide  ligand  71  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9MP
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
 9MP  C4   C  CR56  0   0.342  -1.7023   1.1110   0.6582
 9MP  C5   C  CR56  0   0.124  -2.7873   0.3153   1.0519
 9MP  C6   C  CR16  0  -0.489  -3.7087   0.7735   1.9931
 9MP  C10  C  CH1   0  -0.233   0.1676   0.7199  -1.0236
 9MP  C15  C  CH2   0  -0.432   1.0638   3.2988  -3.7568
 9MP  C17  C  CH2   0  -0.432   5.3596  -1.5093   2.5383
 9MP  C21  C  CH2   0  -0.449   4.5357  -0.8612   0.2444
 9MP  C22  C  CH1   0  -0.064   3.3718  -0.1086   0.8813
 9MP  C24  C  CH2   0  -0.432  -0.2074   3.2008  -4.5918
 9MP  C26  C  CH2   0  -0.427  -1.2937   1.8430  -2.7638
 9MP  C28  C  CH2   0  -0.427   1.2001   2.1054  -2.8178
 9MP  C1   C  CR6   0   0.386  -3.5129   2.0342   2.4961
 9MP  C2   C  CR6   0   0.402  -2.4369   2.8267   2.0851
 9MP  C3   C  CR16  0  -0.454  -1.5098   2.3931   1.1679
 9MP  N7   N  N     0  -0.456  -2.7716  -0.8769   0.3788
 9MP  C9   C  CR5   0   0.458  -1.7307  -0.8183  -0.3959
 9MP  N8   N  NR5   0  -0.564  -1.0231   0.3497  -0.2703
 9MP  C11  C  C     0   0.598   1.3452   0.9070  -0.0556
 9MP  O12  O  O     0  -0.479   1.4405   1.9199   0.6217
 9MP  N13  N  NH1   0  -0.643   2.2340  -0.0897  -0.0234
 9MP  C18  C  CH2   0  -0.437   5.7344  -0.9095   1.1870
 9MP  C16  C  CH2   0  -0.438   4.1958  -0.7546   3.1715
 9MP  C23  C  CH2   0  -0.431   2.9938  -0.7091   2.2344
 9MP  C27  C  CH1   0  -0.249  -0.0269   1.9492  -1.9158
 9MP  C25  C  CH2   0  -0.430  -1.4314   3.0422  -3.6978
 9MP  C14  C  CH1   0  -0.088  -1.3418  -1.9192  -1.3458
 9MP  C29  C  CR6   0   0.046  -0.0724  -2.6211  -0.9052
 9MP  C30  C  CR16  0  -0.328   0.9671  -2.8280  -1.8058
 9MP  C31  C  CR16  0  -0.251   2.1139  -3.5100  -1.4143
 9MP  C32  C  CR16  0  -0.257   2.2185  -3.9993  -0.1199
 9MP  C33  C  CR16  0  -0.237   1.1762  -3.8065   0.7798
 9MP  C34  C  CR16  0  -0.256   0.0360  -3.1214   0.3893
 9MP  O35  O  O2    0  -0.467  -2.4268  -2.7976  -1.3996
 9MP  C36  C  CH3   0  -0.412  -2.3182  -3.7637  -2.4216
 9MP  F20  F  F     0  -0.312  -2.3201   4.0507   2.6175
 9MP  F19  F  F     0  -0.313  -4.3608   2.5410   3.4018
 9MP  H1   H  HCR6  0   0.290  -4.5457   0.1671   2.3138
 9MP  H2   H  HCH1  0   0.264   0.3798  -0.1186  -1.6888
 9MP  H3   H  HCH2  0   0.233   1.9426   3.3588  -4.4028
 9MP  H4   H  HCH2  0   0.215   1.0452   4.2234  -3.1697
 9MP  H6   H  HCH2  0   0.231   6.2240  -1.5027   3.2061
 9MP  H7   H  HCH2  0   0.221   4.2228  -1.8837   0.0069
 9MP  H8   H  HCH2  0   0.243   4.8082  -0.3851  -0.7006
 9MP  H9   H  HCH1  0   0.241   3.6800   0.9294   1.0327
 9MP  H10  H  HCH2  0   0.230  -0.3127   4.0828  -5.2280
 9MP  H11  H  HCH2  0   0.211  -0.1334   2.3382  -5.2626
 9MP  H12  H  HCH2  0   0.215  -1.2593   0.9221  -3.3597
 9MP  H13  H  HCH2  0   0.242  -2.1800   1.7749  -2.1289
 9MP  H14  H  HCH2  0   0.216   1.3146   1.1915  -3.4137
 9MP  H15  H  HCH2  0   0.244   2.1109   2.2061  -2.2220
 9MP  H16  H  HCR6  0   0.301  -0.6818   3.0263   0.8889
 9MP  H17  H  HNH1  0   0.404   2.0543  -0.9251  -0.5615
 9MP  H18  H  HCH2  0   0.216   6.1215   0.1049   1.3341
 9MP  H19  H  HCH2  0   0.235   6.5405  -1.4840   0.7259
 9MP  H20  H  HCH2  0   0.233   3.9103  -1.2183   4.1183
 9MP  H21  H  HCH2  0   0.215   4.5113   0.2667   3.4102
 9MP  H22  H  HCH2  0   0.237   2.1820  -0.1284   2.6790
 9MP  H23  H  HCH2  0   0.222   2.6094  -1.7225   2.0747
 9MP  H24  H  HCH1  0   0.245  -0.1084   2.8422  -1.2877
 9MP  H25  H  HCH2  0   0.214  -1.5602   3.9497  -3.0977
 9MP  H26  H  HCH2  0   0.233  -2.3357   2.9375  -4.3014
 9MP  H27  H  HCH1  0   0.250  -1.1641  -1.4811  -2.3432
 9MP  H28  H  HCR6  0   0.272   0.8832  -2.4569  -2.8211
 9MP  H29  H  HCR6  0   0.269   2.9198  -3.6581  -2.1210
 9MP  H30  H  HCR6  0   0.268   3.1107  -4.5286   0.1888
 9MP  H31  H  HCR6  0   0.268   1.2554  -4.1874   1.7897
 9MP  H32  H  HCR6  0   0.264  -0.7686  -2.9706   1.0992
 9MP  H33  H  HCH3  0   0.214  -2.1826  -3.2993  -3.4046
 9MP  H34  H  HCH3  0   0.218  -1.4906  -4.4602  -2.2562
 9MP  H35  H  HCH3  0   0.246  -3.2483  -4.3288  -2.4293
 9MP  H5   H  HCH2  0   0.211   5.0772  -2.5591   2.4032

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
 9MP  C36  O35  single    1.411  0.020  1.411
 9MP  N7   C5   aromatic  1.369  0.020  1.369
 9MP  N7   C9   aromatic  1.299  0.020  1.299
 9MP  C6   C5   aromatic  1.395  0.020  1.395
 9MP  C6   C1   aromatic  1.371  0.020  1.371
 9MP  F19  C1   single    1.340  0.020  1.340
 9MP  C17  C16  single    1.525  0.020  1.525
 9MP  C17  C18  single    1.525  0.020  1.525
 9MP  C5   C4   aromatic  1.402  0.020  1.402
 9MP  C14  O35  single    1.397  0.020  1.397
 9MP  C14  C9   single    1.505  0.020  1.505
 9MP  C14  C29  single    1.516  0.020  1.516
 9MP  C1   C2   aromatic  1.398  0.020  1.398
 9MP  C9   N8   aromatic  1.371  0.020  1.371
 9MP  C16  C23  single    1.525  0.020  1.525
 9MP  C18  C21  single    1.526  0.020  1.526
 9MP  C29  C30  aromatic  1.391  0.020  1.391
 9MP  C29  C34  aromatic  1.392  0.020  1.392
 9MP  C23  C22  single    1.528  0.020  1.528
 9MP  C30  C31  aromatic  1.390  0.020  1.390
 9MP  C21  C22  single    1.525  0.020  1.525
 9MP  C4   N8   aromatic  1.380  0.020  1.380
 9MP  C4   C3   aromatic  1.393  0.020  1.393
 9MP  C34  C33  aromatic  1.386  0.020  1.386
 9MP  N8   C10  single    1.457  0.020  1.457
 9MP  C2   C3   aromatic  1.374  0.020  1.374
 9MP  C2   F20  single    1.340  0.020  1.340
 9MP  C22  N13  single    1.454  0.020  1.454
 9MP  C31  C32  aromatic  1.388  0.020  1.388
 9MP  N13  C11  single    1.336  0.020  1.336
 9MP  C33  C32  aromatic  1.390  0.020  1.390
 9MP  C10  C11  single    1.536  0.020  1.536
 9MP  C10  C27  single    1.531  0.020  1.531
 9MP  C11  O12  double    1.222  0.020  1.222
 9MP  C26  C27  single    1.528  0.020  1.528
 9MP  C26  C25  single    1.526  0.020  1.526
 9MP  C27  C28  single    1.531  0.020  1.531
 9MP  C25  C24  single    1.524  0.020  1.524
 9MP  C28  C15  single    1.525  0.020  1.525
 9MP  C24  C15  single    1.524  0.020  1.524
 9MP  C6   H1   single    0.930  0.020  1.080
 9MP  C10  H2   single    0.970  0.020  1.090
 9MP  C15  H3   single    0.970  0.020  1.090
 9MP  C15  H4   single    0.970  0.020  1.090
 9MP  C17  H5   single    0.970  0.020  1.090
 9MP  C17  H6   single    0.970  0.020  1.090
 9MP  C21  H7   single    0.970  0.020  1.090
 9MP  C21  H8   single    0.970  0.020  1.090
 9MP  C22  H9   single    0.970  0.020  1.090
 9MP  C24  H10  single    0.970  0.020  1.090
 9MP  C24  H11  single    0.970  0.020  1.090
 9MP  C26  H12  single    0.970  0.020  1.090
 9MP  C26  H13  single    0.970  0.020  1.090
 9MP  C28  H14  single    0.970  0.020  1.090
 9MP  C28  H15  single    0.970  0.020  1.090
 9MP  C3   H16  single    0.930  0.020  1.080
 9MP  N13  H17  single    0.860  0.020  1.020
 9MP  C18  H18  single    0.970  0.020  1.090
 9MP  C18  H19  single    0.970  0.020  1.090
 9MP  C16  H20  single    0.970  0.020  1.090
 9MP  C16  H21  single    0.970  0.020  1.090
 9MP  C23  H22  single    0.970  0.020  1.090
 9MP  C23  H23  single    0.970  0.020  1.090
 9MP  C27  H24  single    0.970  0.020  1.090
 9MP  C25  H25  single    0.970  0.020  1.090
 9MP  C25  H26  single    0.970  0.020  1.090
 9MP  C14  H27  single    0.970  0.020  1.090
 9MP  C30  H28  single    0.930  0.020  1.080
 9MP  C31  H29  single    0.930  0.020  1.080
 9MP  C32  H30  single    0.930  0.020  1.080
 9MP  C33  H31  single    0.930  0.020  1.080
 9MP  C34  H32  single    0.930  0.020  1.080
 9MP  C36  H33  single    0.970  0.020  1.090
 9MP  C36  H34  single    0.970  0.020  1.090
 9MP  C36  H35  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
 9MP  N8   C4   C3   133.32  3.000
 9MP  C3   C4   C5   121.78  3.000
 9MP  N8   C4   C5   104.88  3.000
 9MP  N7   C5   C6   128.72  3.000
 9MP  C6   C5   C4   120.95  3.000
 9MP  N7   C5   C4   110.33  3.000
 9MP  H1   C6   C1   121.12  3.000
 9MP  H1   C6   C5   121.80  3.000
 9MP  C1   C6   C5   117.08  3.000
 9MP  H2   C10  C27  106.64  3.000
 9MP  H2   C10  C11  109.19  3.000
 9MP  C27  C10  C11  111.51  3.000
 9MP  H2   C10  N8   106.20  3.000
 9MP  C27  C10  N8   113.67  3.000
 9MP  C11  C10  N8   109.38  3.000
 9MP  H4   C15  H3   106.52  3.000
 9MP  H4   C15  C28  109.40  3.000
 9MP  H3   C15  C28  109.59  3.000
 9MP  H4   C15  C24  109.50  3.000
 9MP  H3   C15  C24  110.52  3.000
 9MP  C28  C15  C24  111.20  3.000
 9MP  H6   C17  H5   106.57  3.000
 9MP  H6   C17  C16  110.31  3.000
 9MP  H5   C17  C16  109.20  3.000
 9MP  H6   C17  C18  110.17  3.000
 9MP  H5   C17  C18  109.33  3.000
 9MP  C16  C17  C18  111.15  3.000
 9MP  H8   C21  H7   106.89  3.000
 9MP  H8   C21  C18  110.62  3.000
 9MP  H7   C21  C18  109.20  3.000
 9MP  H8   C21  C22  109.66  3.000
 9MP  H7   C21  C22  109.45  3.000
 9MP  C18  C21  C22  110.93  3.000
 9MP  H9   C22  C23  108.68  3.000
 9MP  H9   C22  N13  107.13  3.000
 9MP  C23  C22  N13  111.26  3.000
 9MP  H9   C22  C21  108.13  3.000
 9MP  N13  C22  C21  110.11  3.000
 9MP  C23  C22  C21  111.39  3.000
 9MP  H11  C24  H10  106.60  3.000
 9MP  H11  C24  C25  109.37  3.000
 9MP  H10  C24  C25  110.38  3.000
 9MP  H11  C24  C15  109.26  3.000
 9MP  H10  C24  C15  110.33  3.000
 9MP  C25  C24  C15  110.81  3.000
 9MP  H13  C26  H12  106.78  3.000
 9MP  H13  C26  C25  109.36  3.000
 9MP  H12  C26  C25  109.26  3.000
 9MP  H13  C26  C27  110.75  3.000
 9MP  H12  C26  C27  109.49  3.000
 9MP  C25  C26  C27  111.08  3.000
 9MP  H15  C28  H14  106.61  3.000
 9MP  H15  C28  C27  110.86  3.000
 9MP  H14  C28  C27  108.58  3.000
 9MP  H15  C28  C15  109.76  3.000
 9MP  H14  C28  C15  109.09  3.000
 9MP  C27  C28  C15  111.78  3.000
 9MP  F19  C1   C2   118.11  3.000
 9MP  C2   C1   C6   121.55  3.000
 9MP  F19  C1   C6   120.34  3.000
 9MP  F20  C2   C3   119.64  3.000
 9MP  F20  C2   C1   117.92  3.000
 9MP  C3   C2   C1   122.45  3.000
 9MP  H16  C3   C2   120.34  3.000
 9MP  H16  C3   C4   123.47  3.000
 9MP  C2   C3   C4   116.19  3.000
 9MP  C9   N7   C5   105.26  3.000
 9MP  C14  C9   N8   123.19  3.000
 9MP  N8   C9   N7   113.41  3.000
 9MP  C14  C9   N7   123.40  3.000
 9MP  C9   N8   C10  126.21  3.000
 9MP  C10  N8   C4   127.61  3.000
 9MP  C9   N8   C4   106.12  3.000
 9MP  N13  C11  O12  123.59  3.000
 9MP  O12  C11  C10  120.66  3.000
 9MP  N13  C11  C10  115.75  3.000
 9MP  H17  N13  C11  119.08  3.000
 9MP  H17  N13  C22  117.40  3.000
 9MP  C11  N13  C22  123.05  3.000
 9MP  H19  C18  H18  106.44  3.000
 9MP  H19  C18  C21  109.62  3.000
 9MP  H18  C18  C21  109.34  3.000
 9MP  H19  C18  C17  110.40  3.000
 9MP  H18  C18  C17  109.39  3.000
 9MP  C21  C18  C17  111.51  3.000
 9MP  H21  C16  H20  106.40  3.000
 9MP  H21  C16  C23  109.46  3.000
 9MP  H20  C16  C23  109.84  3.000
 9MP  H21  C16  C17  109.40  3.000
 9MP  H20  C16  C17  110.45  3.000
 9MP  C23  C16  C17  111.17  3.000
 9MP  H23  C23  H22  106.88  3.000
 9MP  H23  C23  C16  109.78  3.000
 9MP  H22  C23  C16  110.58  3.000
 9MP  H23  C23  C22  108.74  3.000
 9MP  H22  C23  C22  109.59  3.000
 9MP  C16  C23  C22  111.16  3.000
 9MP  H24  C27  C28  108.33  3.000
 9MP  H24  C27  C26  108.26  3.000
 9MP  C28  C27  C26  110.15  3.000
 9MP  H24  C27  C10  109.27  3.000
 9MP  C28  C27  C10  108.87  3.000
 9MP  C26  C27  C10  111.89  3.000
 9MP  H26  C25  H25  106.55  3.000
 9MP  H26  C25  C26  109.72  3.000
 9MP  H25  C25  C26  109.04  3.000
 9MP  H26  C25  C24  110.53  3.000
 9MP  H25  C25  C24  109.24  3.000
 9MP  C26  C25  C24  111.61  3.000
 9MP  H27  C14  O35  109.87  3.000
 9MP  H27  C14  C29  108.15  3.000
 9MP  O35  C14  C29  111.74  3.000
 9MP  H27  C14  C9   108.76  3.000
 9MP  C29  C14  C9   111.81  3.000
 9MP  O35  C14  C9   106.47  3.000
 9MP  C34  C29  C30  119.37  3.000
 9MP  C34  C29  C14  120.13  3.000
 9MP  C30  C29  C14  120.43  3.000
 9MP  H28  C30  C31  119.69  3.000
 9MP  H28  C30  C29  119.84  3.000
 9MP  C31  C30  C29  120.47  3.000
 9MP  H29  C31  C32  120.31  3.000
 9MP  H29  C31  C30  119.84  3.000
 9MP  C32  C31  C30  119.85  3.000
 9MP  H30  C32  C33  120.09  3.000
 9MP  H30  C32  C31  120.04  3.000
 9MP  C33  C32  C31  119.88  3.000
 9MP  H31  C33  C34  119.80  3.000
 9MP  H31  C33  C32  120.01  3.000
 9MP  C34  C33  C32  120.19  3.000
 9MP  H32  C34  C33  119.67  3.000
 9MP  H32  C34  C29  120.09  3.000
 9MP  C33  C34  C29  120.24  3.000
 9MP  C36  O35  C14  113.50  3.000
 9MP  H35  C36  H34  108.47  3.000
 9MP  H35  C36  H33  108.63  3.000
 9MP  H34  C36  H33  108.17  3.000
 9MP  H35  C36  O35  107.16  3.000
 9MP  H34  C36  O35  112.62  3.000
 9MP  H33  C36  O35  111.67  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
 9MP  CONST_01  C9   N7   C5   C4     0.00   0.0  0
 9MP  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 9MP  CONST_03  N7   C9   N8   C4     0.00   0.0  0
 9MP  CONST_04  C1   C2   C3   C4     0.00   0.0  0
 9MP  CONST_05  N8   C9   N7   C5     0.00   0.0  0
 9MP  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 9MP  CONST_07  C9   N8   C4   C5     0.00   0.0  0
 9MP  CONST_08  C2   C3   C4   C5     0.00   0.0  0
 9MP  CONST_09  C9   N7   C5   C6   180.00   0.0  0
 9MP  CONST_10  N8   C4   C5   C6   180.00   0.0  0
 9MP  CONST_11  C3   C4   C5   C6     0.00   0.0  0
 9MP  CONST_12  C3   C2   C1   C6     0.00   0.0  0
 9MP  CONST_13  N7   C5   C6   C1   180.00   0.0  0
 9MP  CONST_14  N8   C4   C3   C2   180.00   0.0  0
 9MP  CONST_15  N7   C5   C4   C3   180.00   0.0  0
 9MP  CONST_16  C9   N8   C4   C3   180.00   0.0  0
 9MP  CONST_17  N8   C4   C5   N7     0.00   0.0  0
 9MP  CONST_18  C32  C31  C30  C29    0.00   0.0  0
 9MP  CONST_19  C32  C33  C34  C29    0.00   0.0  0
 9MP  CONST_20  C33  C34  C29  C30    0.00   0.0  0
 9MP  CONST_21  C33  C32  C31  C30    0.00   0.0  0
 9MP  CONST_22  C34  C29  C30  C31    0.00   0.0  0
 9MP  CONST_23  C34  C33  C32  C31    0.00   0.0  0
 9MP  CONST_24  C14  C9   N8   C4   180.00   0.0  0
 9MP  CONST_25  F20  C2   C3   C4   180.00   0.0  0
 9MP  CONST_26  C14  C9   N7   C5   180.00   0.0  0
 9MP  CONST_27  F19  C1   C6   C5   180.00   0.0  0
 9MP  CONST_28  C10  N8   C4   C5   180.00   0.0  0
 9MP  CONST_29  F20  C2   C1   C6   180.00   0.0  0
 9MP  CONST_30  N7   C9   N8   C10  180.00   0.0  0
 9MP  CONST_31  C3   C4   N8   C10    0.00   0.0  0
 9MP  CONST_32  F19  C1   C2   C3   180.00   0.0  0
 9MP  CONST_33  C31  C30  C29  C14  180.00   0.0  0
 9MP  CONST_34  C33  C34  C29  C14  180.00   0.0  0
 9MP  CONST_35  H1   C6   C5   C4   180.00   0.0  0
 9MP  CONST_36  H16  C3   C4   C5   180.00   0.0  0
 9MP  CONST_37  H29  C31  C30  C29  180.00   0.0  0
 9MP  CONST_38  H31  C33  C34  C29  180.00   0.0  0
 9MP  CONST_39  H32  C34  C29  C30  180.00   0.0  0
 9MP  CONST_40  H30  C32  C31  C30  180.00   0.0  0
 9MP  CONST_41  H28  C30  C31  C32  180.00   0.0  0
 9MP  CONST_42  C22  N13  C11  C10  180.00   0.0  0
 9MP  CONST_43  O12  C11  N13  C22    0.00   0.0  0
 9MP  CONST_44  H17  N13  C11  C10    0.00   0.0  0
 9MP  Var_01    C26  C25  C24  C15  -55.62  30.0  1
 9MP  Var_02    C22  C23  C16  C17  -55.50  30.0  1
 9MP  Var_03    C22  C21  C18  C17   55.32  30.0  1
 9MP  Var_04    C16  C17  C18  C21  -55.53  30.0  1
 9MP  Var_05    C27  C26  C25  C24   56.41  30.0  1
 9MP  Var_06    C27  C28  C15  C24  -55.81  30.0  1
 9MP  Var_07    C25  C24  C15  C28   55.04  30.0  1
 9MP  Var_08    C23  C16  C17  C18   55.48  30.0  1
 9MP  Var_09    H33  C36  O35  C14  -56.09  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
 9MP  chir_01  C10  N8   C11  C27  positiv
 9MP  chir_02  C22  N13  C23  C21  negativ
 9MP  chir_03  C27  C10  C26  C28  positiv
 9MP  chir_04  C14  O35  C9   C29  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
 9MP  plan-1  C14  0.020
 9MP  plan-1  C29  0.020
 9MP  plan-1  C30  0.020
 9MP  plan-1  C31  0.020
 9MP  plan-1  C32  0.020
 9MP  plan-1  C33  0.020
 9MP  plan-1  C34  0.020
 9MP  plan-1  H28  0.020
 9MP  plan-1  H29  0.020
 9MP  plan-1  H30  0.020
 9MP  plan-1  H31  0.020
 9MP  plan-1  H32  0.020
 9MP  plan-2  C4   0.020
 9MP  plan-2  C5   0.020
 9MP  plan-2  C6   0.020
 9MP  plan-2  C10  0.020
 9MP  plan-2  C1   0.020
 9MP  plan-2  C2   0.020
 9MP  plan-2  C3   0.020
 9MP  plan-2  N7   0.020
 9MP  plan-2  C9   0.020
 9MP  plan-2  N8   0.020
 9MP  plan-2  C14  0.020
 9MP  plan-2  F20  0.020
 9MP  plan-2  F19  0.020
 9MP  plan-2  H1   0.020
 9MP  plan-2  H16  0.020
 9MP  plan-3  C10  0.020
 9MP  plan-3  C22  0.020
 9MP  plan-3  C11  0.020
 9MP  plan-3  O12  0.020
 9MP  plan-3  N13  0.020
 9MP  plan-3  H17  0.020

