# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 17:37:20 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C([C@@H](c2cccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 C9X  C9X  '2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate'  ligand  83  45  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C9X
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
 C9X  C12  C  CH2    0  -0.167   4.2115  -1.1841  -1.6907
 C9X  C36  C  CR16   0  -0.241  -6.8378  -2.4439  -1.5220
 C9X  C35  C  CR16   0  -0.287  -5.7413  -1.5938  -1.4641
 C9X  C34  C  CR6    0   0.103  -5.6835  -0.5777  -0.5157
 C9X  C33  C  CH2    0  -0.386  -4.5243   0.3924  -0.4711
 C9X  C31  C  CH2    0  -0.370  -2.5650   0.5968  -1.9351
 C9X  C30  C  CH2    0  -0.187  -1.8037   1.7965  -1.3838
 C9X  O28  O  O      0  -0.463  -2.0622   1.8610   1.3200
 C9X  O26  O  O     -1  -0.379   2.5683   3.2173  -3.0561
 C9X  O25  O  O      0  -0.381   3.6579   4.8734  -2.2717
 C9X  C23  C  CR16   0  -0.322   2.2074   2.1113  -0.6213
 C9X  C22  C  CR6    0   0.260   2.9032   3.2979  -0.7930
 C9X  C21  C  CR16   0  -0.287   3.4605   3.9866   0.2754
 C9X  C20  C  CR16   0  -0.237   3.3041   3.4564   1.5445
 C9X  C19  C  CR16   0  -0.278   2.6074   2.2697   1.7302
 C9X  C18  C  CR6    0   0.228   2.0539   1.5859   0.6529
 C9X  C16  C  CH2    0  -0.179   3.3629  -3.4237  -1.0336
 C9X  C15  C  CH3    0  -0.652   4.2221  -3.0474  -3.3238
 C9X  C13  C  CT     0  -0.177   3.4413  -2.4119  -2.1765
 C9X  C02  C  C      0   0.350   1.8002  -1.0331   2.9156
 C9X  N03  N  NH1    0  -0.719   0.7257  -0.4464   3.5299
 C9X  C04  C  C      0   0.381  -0.2251   0.2931   2.8820
 C9X  C05  C  CH3    0  -0.731  -1.4094   0.6311   3.7329
 C9X  C06  C  C      0  -0.147  -0.0332   0.6293   1.5839
 C9X  C07  C  CH1    0  -0.410   1.2675   0.3035   0.8704
 C9X  C08  C  C      0  -0.341   2.0851  -0.7257   1.6327
 C9X  P09  P  P      0   1.395   3.3999  -1.5396   0.7638
 C9X  O10  O  O      0  -0.699   4.6590  -1.8322   1.4984
 C9X  O11  O  O2     0  -0.590   3.6121  -0.6015  -0.5259
 C9X  C14  C  CH3    0  -0.654   2.0418  -2.0215  -2.6503
 C9X  O17  O  O2     0  -0.589   2.7272  -2.8643   0.1250
 C9X  N24  N  N      1   0.327   3.0542   3.8344  -2.1371
 C9X  O29  O  O2     0  -0.472  -0.8047   1.3707  -0.4646
 C9X  N32  N  NT     0  -0.511  -3.2775  -0.1686  -0.9348
 C9X  C37  C  CR16   0  -0.271  -7.8932  -2.2890  -0.6322
 C9X  C38  C  CR16   0  -0.243  -7.8416  -1.2788   0.3194
 C9X  C39  C  CR16   0  -0.306  -6.7418  -0.4331   0.3768
 C9X  C40  C  CR6    0   0.369  -2.6157  -1.0894  -0.1351
 C9X  C41  C  CR16   0  -0.335  -1.4205  -1.7026  -0.5473
 C9X  C42  C  CR16   0  -0.235  -0.7474  -2.5884   0.2740
 C9X  C43  C  CR16   0  -0.287  -1.2384  -2.9215   1.5290
 C9X  C44  C  CR16   0  -0.241  -2.4370  -2.3563   1.9318
 C9X  C45  C  CR16   0  -0.323  -3.1200  -1.4616   1.1205
 C9X  H1   H  HCH2   0   0.243   5.2533  -1.4456  -1.4763
 C9X  H2   H  HCH2   0   0.254   4.2156  -0.4027  -2.4519
 C9X  H4   H  HCR6   0   0.248  -4.9214  -1.7273  -2.1590
 C9X  H5   H  HCH2   0   0.278  -4.7652   1.2393  -1.1182
 C9X  H6   H  HCH2   0   0.249  -4.4358   0.8178   0.5352
 C9X  H7   H  HCH2   0   0.267  -3.2853   0.9715  -2.6648
 C9X  H8   H  HCH2   0   0.259  -1.8896  -0.0448  -2.4991
 C9X  H9   H  HCH2   0   0.248  -1.2789   2.2982  -2.1979
 C9X  H10  H  HCH2   0   0.239  -2.4809   2.5164  -0.9230
 C9X  H11  H  HCR6   0   0.276   1.7861   1.5907  -1.4687
 C9X  H12  H  HCR6   0   0.294   4.0037   4.9089   0.1315
 C9X  H13  H  HCR6   0   0.274   3.7296   3.9726   2.3941
 C9X  H14  H  HCR6   0   0.268   2.4976   1.8756   2.7331
 C9X  H15  H  HCH2   0   0.258   2.7644  -4.2872  -1.3265
 C9X  H16  H  HCH2   0   0.243   4.3637  -3.7857  -0.7720
 C9X  H17  H  HCH3   0   0.237   5.2302  -3.3324  -3.0170
 C9X  H18  H  HCH3   0   0.243   3.7146  -3.9445  -3.6817
 C9X  H19  H  HCH3   0   0.243   4.3085  -2.3581  -4.1653
 C9X  H24  H  HNH1   0   0.412   0.5323  -0.7226   4.4791
 C9X  H25  H  HCH3   0   0.244  -1.3236   0.1631   4.7128
 C9X  H26  H  HCH3   0   0.264  -1.4969   1.7057   3.8795
 C9X  H27  H  HCH3   0   0.275  -2.3314   0.2869   3.2717
 C9X  H28  H  HCH1   0   0.286   1.0340  -0.1042  -0.1157
 C9X  H30  H  HCH3   0   0.238   2.0997  -1.3128  -3.4782
 C9X  H31  H  HCH3   0   0.238   1.4946  -2.8984  -3.0010
 C9X  H32  H  HCH3   0   0.237   1.4455  -1.5588  -1.8640
 C9X  H33  H  HCR6   0   0.253  -8.7473  -2.9522  -0.6779
 C9X  H34  H  HCR6   0   0.253  -8.6552  -1.1517   1.0221
 C9X  H35  H  HCR6   0   0.249  -6.7037   0.3479   1.1281
 C9X  H36  H  HCR6   0   0.241  -0.9854  -1.4734  -1.5098
 C9X  H37  H  HCR6   0   0.253   0.1877  -3.0103  -0.0686
 C9X  H38  H  HCR6   0   0.234  -0.6979  -3.6019   2.1736
 C9X  H39  H  HCR6   0   0.242  -2.8541  -2.5996   2.9015
 C9X  H40  H  HCR6   0   0.255  -4.0437  -1.0462   1.4953
 C9X  C27  C  C      0   0.594  -1.0742   1.3407   0.8463
 C9X  C01  C  CH3    0  -0.767   2.4928  -2.0296   3.7900
 C9X  H3   H  HCR6   0   0.253  -6.8670  -3.2313  -2.2645
 C9X  H20  H  HCH3   0   0.266   2.6664  -1.6036   4.7791
 C9X  H21  H  HCH3   0   0.269   1.8561  -2.9070   3.9182
 C9X  H22  H  HCH3   0   0.274   3.4466  -2.3512   3.3915

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
 C9X  O28  C27  double    1.213  0.020  1.213
 C9X  O29  C30  single    1.423  0.020  1.423
 C9X  O29  C27  single    1.339  0.020  1.339
 C9X  C30  C31  single    1.524  0.020  1.524
 C9X  C27  C06  single    1.461  0.020  1.461
 C9X  C20  C21  aromatic  1.384  0.020  1.384
 C9X  C20  C19  aromatic  1.389  0.020  1.389
 C9X  C21  C22  aromatic  1.388  0.020  1.388
 C9X  C35  C36  aromatic  1.389  0.020  1.389
 C9X  C35  C34  aromatic  1.391  0.020  1.391
 C9X  C36  C37  aromatic  1.389  0.020  1.389
 C9X  C19  C18  aromatic  1.391  0.020  1.391
 C9X  C05  C04  single    1.497  0.020  1.497
 C9X  C31  N32  single    1.447  0.020  1.447
 C9X  C33  C34  single    1.512  0.020  1.512
 C9X  C33  N32  single    1.444  0.020  1.444
 C9X  C34  C39  aromatic  1.392  0.020  1.392
 C9X  O26  N24  single    1.209  0.020  1.209
 C9X  N32  C40  single    1.388  0.020  1.388
 C9X  C22  N24  single    1.455  0.020  1.455
 C9X  C22  C23  aromatic  1.386  0.020  1.386
 C9X  C06  C04  double    1.355  0.020  1.355
 C9X  C06  C07  single    1.519  0.020  1.519
 C9X  C37  C38  aromatic  1.389  0.020  1.389
 C9X  C45  C44  aromatic  1.388  0.020  1.388
 C9X  C45  C40  aromatic  1.403  0.020  1.403
 C9X  C18  C23  aromatic  1.387  0.020  1.387
 C9X  C18  C07  single    1.520  0.020  1.520
 C9X  N24  O25  double    1.209  0.020  1.209
 C9X  C44  C43  aromatic  1.385  0.020  1.385
 C9X  C40  C41  aromatic  1.405  0.020  1.405
 C9X  C04  N03  single    1.368  0.020  1.368
 C9X  C39  C38  aromatic  1.389  0.020  1.389
 C9X  C43  C42  aromatic  1.388  0.020  1.388
 C9X  C07  C08  single    1.519  0.020  1.519
 C9X  C41  C42  aromatic  1.383  0.020  1.383
 C9X  N03  C02  single    1.370  0.020  1.370
 C9X  C08  C02  double    1.350  0.020  1.350
 C9X  C08  P09  single    1.774  0.020  1.774
 C9X  C02  C01  single    1.496  0.020  1.496
 C9X  O11  P09  single    1.609  0.020  1.609
 C9X  O11  C12  single    1.434  0.020  1.434
 C9X  C14  C13  single    1.528  0.020  1.528
 C9X  P09  O17  single    1.617  0.020  1.617
 C9X  P09  O10  double    1.487  0.020  1.487
 C9X  C12  C13  single    1.529  0.020  1.529
 C9X  O17  C16  single    1.435  0.020  1.435
 C9X  C13  C16  single    1.528  0.020  1.528
 C9X  C13  C15  single    1.526  0.020  1.526
 C9X  C12  H1   single    0.970  0.020  1.090
 C9X  C12  H2   single    0.970  0.020  1.090
 C9X  C36  H3   single    0.930  0.020  1.080
 C9X  C35  H4   single    0.930  0.020  1.080
 C9X  C33  H5   single    0.970  0.020  1.090
 C9X  C33  H6   single    0.970  0.020  1.090
 C9X  C31  H7   single    0.970  0.020  1.090
 C9X  C31  H8   single    0.970  0.020  1.090
 C9X  C30  H9   single    0.970  0.020  1.090
 C9X  C30  H10  single    0.970  0.020  1.090
 C9X  C23  H11  single    0.930  0.020  1.080
 C9X  C21  H12  single    0.930  0.020  1.080
 C9X  C20  H13  single    0.930  0.020  1.080
 C9X  C19  H14  single    0.930  0.020  1.080
 C9X  C16  H15  single    0.970  0.020  1.090
 C9X  C16  H16  single    0.970  0.020  1.090
 C9X  C15  H17  single    0.970  0.020  1.090
 C9X  C15  H18  single    0.970  0.020  1.090
 C9X  C15  H19  single    0.970  0.020  1.090
 C9X  C01  H20  single    0.970  0.020  1.090
 C9X  C01  H21  single    0.970  0.020  1.090
 C9X  C01  H22  single    0.970  0.020  1.090
 C9X  N03  H24  single    0.860  0.020  1.020
 C9X  C05  H25  single    0.970  0.020  1.090
 C9X  C05  H26  single    0.970  0.020  1.090
 C9X  C05  H27  single    0.970  0.020  1.090
 C9X  C07  H28  single    0.970  0.020  1.090
 C9X  C14  H30  single    0.970  0.020  1.090
 C9X  C14  H31  single    0.970  0.020  1.090
 C9X  C14  H32  single    0.970  0.020  1.090
 C9X  C37  H33  single    0.930  0.020  1.080
 C9X  C38  H34  single    0.930  0.020  1.080
 C9X  C39  H35  single    0.930  0.020  1.080
 C9X  C41  H36  single    0.930  0.020  1.080
 C9X  C42  H37  single    0.930  0.020  1.080
 C9X  C43  H38  single    0.930  0.020  1.080
 C9X  C44  H39  single    0.930  0.020  1.080
 C9X  C45  H40  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
 C9X  H2   C12  H1   107.70  3.000
 C9X  H2   C12  O11  106.11  3.000
 C9X  H1   C12  O11  109.61  3.000
 C9X  H2   C12  C13  110.82  3.000
 C9X  H1   C12  C13  110.46  3.000
 C9X  O11  C12  C13  111.96  3.000
 C9X  H3   C36  C37  120.00  3.000
 C9X  H3   C36  C35  119.68  3.000
 C9X  C37  C36  C35  120.33  3.000
 C9X  H4   C35  C34  119.73  3.000
 C9X  H4   C35  C36  119.71  3.000
 C9X  C34  C35  C36  120.56  3.000
 C9X  C39  C34  C33  119.82  3.000
 C9X  C39  C34  C35  118.78  3.000
 C9X  C33  C34  C35  121.37  3.000
 C9X  H6   C33  H5   105.10  3.000
 C9X  H6   C33  N32  112.08  3.000
 C9X  H5   C33  N32  107.54  3.000
 C9X  H6   C33  C34  109.75  3.000
 C9X  H5   C33  C34  108.10  3.000
 C9X  N32  C33  C34  113.79  3.000
 C9X  H8   C31  H7   105.38  3.000
 C9X  H8   C31  N32  110.60  3.000
 C9X  H7   C31  N32  108.59  3.000
 C9X  H8   C31  C30  109.95  3.000
 C9X  H7   C31  C30  107.53  3.000
 C9X  N32  C31  C30  114.35  3.000
 C9X  H10  C30  H9   108.09  3.000
 C9X  H10  C30  O29  111.14  3.000
 C9X  H9   C30  O29  106.38  3.000
 C9X  H10  C30  C31  111.24  3.000
 C9X  H9   C30  C31  109.42  3.000
 C9X  O29  C30  C31  110.42  3.000
 C9X  H11  C23  C18  119.68  3.000
 C9X  H11  C23  C22  120.74  3.000
 C9X  C18  C23  C22  119.59  3.000
 C9X  N24  C22  C21  119.10  3.000
 C9X  N24  C22  C23  118.83  3.000
 C9X  C21  C22  C23  122.07  3.000
 C9X  H12  C21  C20  120.41  3.000
 C9X  H12  C21  C22  121.54  3.000
 C9X  C20  C21  C22  118.05  3.000
 C9X  H13  C20  C19  120.02  3.000
 C9X  H13  C20  C21  119.54  3.000
 C9X  C19  C20  C21  120.44  3.000
 C9X  H14  C19  C18  119.87  3.000
 C9X  H14  C19  C20  119.05  3.000
 C9X  C18  C19  C20  121.08  3.000
 C9X  C07  C18  C19  120.66  3.000
 C9X  C07  C18  C23  120.55  3.000
 C9X  C19  C18  C23  118.77  3.000
 C9X  H16  C16  H15  107.68  3.000
 C9X  H16  C16  O17  109.91  3.000
 C9X  H15  C16  O17  106.40  3.000
 C9X  H16  C16  C13  110.51  3.000
 C9X  H15  C16  C13  110.58  3.000
 C9X  O17  C16  C13  111.62  3.000
 C9X  H19  C15  H18  107.65  3.000
 C9X  H19  C15  H17  107.97  3.000
 C9X  H18  C15  H17  107.89  3.000
 C9X  H19  C15  C13  110.93  3.000
 C9X  H18  C15  C13  110.55  3.000
 C9X  H17  C15  C13  111.70  3.000
 C9X  C14  C13  C15  109.98  3.000
 C9X  C15  C13  C16  108.22  3.000
 C9X  C14  C13  C16  110.73  3.000
 C9X  C15  C13  C12  108.40  3.000
 C9X  C16  C13  C12  108.66  3.000
 C9X  C14  C13  C12  110.78  3.000
 C9X  C08  C02  N03  119.62  3.000
 C9X  C08  C02  C01  127.57  3.000
 C9X  N03  C02  C01  112.73  3.000
 C9X  H24  N03  C04  117.46  3.000
 C9X  H24  N03  C02  117.11  3.000
 C9X  C04  N03  C02  124.37  3.000
 C9X  C06  C04  C05  126.93  3.000
 C9X  C06  C04  N03  119.32  3.000
 C9X  C05  C04  N03  113.75  3.000
 C9X  H27  C05  H26  107.56  3.000
 C9X  H27  C05  H25  108.20  3.000
 C9X  H26  C05  H25  108.03  3.000
 C9X  H27  C05  C04  111.00  3.000
 C9X  H26  C05  C04  111.30  3.000
 C9X  H25  C05  C04  110.61  3.000
 C9X  C07  C06  C04  121.22  3.000
 C9X  C07  C06  C27  118.53  3.000
 C9X  C04  C06  C27  120.25  3.000
 C9X  H28  C07  C08  108.37  3.000
 C9X  H28  C07  C06  108.73  3.000
 C9X  C08  C07  C06  111.74  3.000
 C9X  H28  C07  C18  107.24  3.000
 C9X  C08  C07  C18  111.40  3.000
 C9X  C06  C07  C18  109.22  3.000
 C9X  P09  C08  C07  117.64  3.000
 C9X  P09  C08  C02  121.17  3.000
 C9X  C07  C08  C02  121.17  3.000
 C9X  O17  P09  O11  102.46  3.000
 C9X  O17  P09  O10  112.72  3.000
 C9X  O11  P09  O10  113.53  3.000
 C9X  O10  P09  C08  118.42  3.000
 C9X  O17  P09  C08  105.13  3.000
 C9X  O11  P09  C08  102.88  3.000
 C9X  P09  O11  C12  118.00  3.000
 C9X  H32  C14  H31  107.37  3.000
 C9X  H32  C14  H30  107.50  3.000
 C9X  H31  C14  H30  107.73  3.000
 C9X  H32  C14  C13  112.69  3.000
 C9X  H31  C14  C13  110.70  3.000
 C9X  H30  C14  C13  110.64  3.000
 C9X  P09  O17  C16  116.99  3.000
 C9X  C22  N24  O25  118.13  3.000
 C9X  O25  N24  O26  123.69  3.000
 C9X  C22  N24  O26  118.18  3.000
 C9X  C27  O29  C30  119.87  3.000
 C9X  C40  N32  C31  120.97  3.000
 C9X  C40  N32  C33  118.99  3.000
 C9X  C31  N32  C33  116.21  3.000
 C9X  H33  C37  C38  120.26  3.000
 C9X  H33  C37  C36  120.28  3.000
 C9X  C38  C37  C36  119.46  3.000
 C9X  H34  C38  C39  119.80  3.000
 C9X  H34  C38  C37  120.15  3.000
 C9X  C39  C38  C37  120.05  3.000
 C9X  H35  C39  C38  119.68  3.000
 C9X  H35  C39  C34  119.50  3.000
 C9X  C38  C39  C34  120.82  3.000
 C9X  C45  C40  C41  116.90  3.000
 C9X  C41  C40  N32  121.75  3.000
 C9X  C45  C40  N32  121.35  3.000
 C9X  H36  C41  C42  117.95  3.000
 C9X  H36  C41  C40  120.74  3.000
 C9X  C42  C41  C40  121.29  3.000
 C9X  H37  C42  C43  119.90  3.000
 C9X  H37  C42  C41  118.86  3.000
 C9X  C43  C42  C41  121.23  3.000
 C9X  H38  C43  C44  121.05  3.000
 C9X  H38  C43  C42  120.85  3.000
 C9X  C44  C43  C42  118.10  3.000
 C9X  H39  C44  C45  118.60  3.000
 C9X  H39  C44  C43  120.13  3.000
 C9X  C45  C44  C43  121.27  3.000
 C9X  H40  C45  C44  117.79  3.000
 C9X  H40  C45  C40  121.05  3.000
 C9X  C44  C45  C40  121.15  3.000
 C9X  O29  C27  C06  111.21  3.000
 C9X  C06  C27  O28  126.32  3.000
 C9X  O29  C27  O28  122.47  3.000
 C9X  H22  C01  H21  108.56  3.000
 C9X  H22  C01  H20  108.03  3.000
 C9X  H21  C01  H20  107.47  3.000
 C9X  H22  C01  C02  113.00  3.000
 C9X  H21  C01  C02  109.52  3.000
 C9X  H20  C01  C02  110.10  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
 C9X  CONST_01  C39  C34  C35  C36     0.00   0.0  0
 C9X  CONST_02  C39  C38  C37  C36     0.00   0.0  0
 C9X  CONST_03  C38  C37  C36  C35     0.00   0.0  0
 C9X  CONST_04  C38  C39  C34  C35     0.00   0.0  0
 C9X  CONST_05  C37  C36  C35  C34     0.00   0.0  0
 C9X  CONST_06  C37  C38  C39  C34     0.00   0.0  0
 C9X  CONST_07  C20  C21  C22  C23     0.00   0.0  0
 C9X  CONST_08  C20  C19  C18  C23     0.00   0.0  0
 C9X  CONST_09  C19  C20  C21  C22     0.00   0.0  0
 C9X  CONST_10  C19  C18  C23  C22     0.00   0.0  0
 C9X  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 C9X  CONST_12  C18  C23  C22  C21     0.00   0.0  0
 C9X  CONST_13  C43  C44  C45  C40     0.00   0.0  0
 C9X  CONST_14  C43  C42  C41  C40     0.00   0.0  0
 C9X  CONST_15  C44  C45  C40  C41     0.00   0.0  0
 C9X  CONST_16  C44  C43  C42  C41     0.00   0.0  0
 C9X  CONST_17  C45  C44  C43  C42     0.00   0.0  0
 C9X  CONST_18  C45  C40  C41  C42     0.00   0.0  0
 C9X  CONST_19  C07  C18  C23  C22   180.00   0.0  0
 C9X  CONST_20  C07  C18  C19  C20   180.00   0.0  0
 C9X  CONST_21  C33  C34  C35  C36   180.00   0.0  0
 C9X  CONST_22  C38  C39  C34  C33   180.00   0.0  0
 C9X  CONST_23  N24  C22  C21  C20   180.00   0.0  0
 C9X  CONST_24  N24  C22  C23  C18   180.00   0.0  0
 C9X  CONST_25  C44  C45  C40  N32   180.00   0.0  0
 C9X  CONST_26  C42  C41  C40  N32   180.00   0.0  0
 C9X  CONST_27  H34  C38  C37  C36   180.00   0.0  0
 C9X  CONST_28  H33  C37  C36  C35   180.00   0.0  0
 C9X  CONST_29  H35  C39  C34  C35   180.00   0.0  0
 C9X  CONST_30  H3   C36  C35  C34   180.00   0.0  0
 C9X  CONST_31  H12  C21  C22  C23   180.00   0.0  0
 C9X  CONST_32  H14  C19  C18  C23   180.00   0.0  0
 C9X  CONST_33  H13  C20  C21  C22   180.00   0.0  0
 C9X  CONST_34  H11  C23  C22  C21   180.00   0.0  0
 C9X  CONST_35  H4   C35  C36  C37   180.00   0.0  0
 C9X  CONST_36  H39  C44  C45  C40   180.00   0.0  0
 C9X  CONST_37  H37  C42  C41  C40   180.00   0.0  0
 C9X  CONST_38  H40  C45  C40  C41   180.00   0.0  0
 C9X  CONST_39  H38  C43  C42  C41   180.00   0.0  0
 C9X  CONST_40  H36  C41  C42  C43   180.00   0.0  0
 C9X  CONST_41  C45  C40  N32  C33     0.00   0.0  0
 C9X  CONST_42  C41  C40  N32  C33   180.00   0.0  0
 C9X  CONST_45  C21  C22  N24  O26   180.00   0.0  0
 C9X  CONST_46  C23  C22  N24  O26     0.00   0.0  0
 C9X  CONST_47  C21  C22  N24  O25     0.00   0.0  0
 C9X  CONST_48  C23  C22  N24  O25   180.00   0.0  0
 C9X  Var_01    C08  P09  O11  C12  -156.57  30.0  1
 C9X  Var_02    O17  C16  C13  C12    58.19  30.0  1
 C9X  Var_03    O11  C12  C13  C16   -56.92  30.0  1
 C9X  Var_04    C06  C04  N03  C02    -8.93  30.0  1
 C9X  Var_05    C07  C06  C04  N03    -5.28  30.0  1
 C9X  Var_06    C07  C08  C02  N03     2.45  30.0  1
 C9X  Var_07    C08  C02  N03  C04    10.41  30.0  1
 C9X  Var_08    N32  C33  C34  C35   -29.98  30.0  2
 C9X  Var_09    C40  N32  C33  C34   -72.66  30.0  3
 C9X  Var_10    C04  C06  C27  O28    11.74  30.0  2
 C9X  Var_11    H30  C14  C13  C12    60.39  30.0  3
 C9X  Var_12    H17  C15  C13  C12    58.42  30.0  3
 C9X  Var_13    H25  C05  C04  N03    -3.66  30.0  3
 C9X  Var_14    H20  C01  C02  N03   -47.80  30.0  3
 C9X  Var_15    C06  C27  O29  C30   168.49  30.0  3
 C9X  Var_16    N32  C31  C30  O29    61.83  30.0  3
 C9X  Var_17    H9   C30  O29  C27   146.98  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
 C9X  chir_01  C07  C06  C18  C08  negativ
 C9X  chir_02  P09  O11  O17  O10  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
 C9X  plan-1  C36  0.020
 C9X  plan-1  C35  0.020
 C9X  plan-1  C34  0.020
 C9X  plan-1  C33  0.020
 C9X  plan-1  C37  0.020
 C9X  plan-1  C38  0.020
 C9X  plan-1  C39  0.020
 C9X  plan-1  H4   0.020
 C9X  plan-1  H33  0.020
 C9X  plan-1  H34  0.020
 C9X  plan-1  H35  0.020
 C9X  plan-1  H3   0.020
 C9X  plan-2  C23  0.020
 C9X  plan-2  C22  0.020
 C9X  plan-2  C21  0.020
 C9X  plan-2  C20  0.020
 C9X  plan-2  C19  0.020
 C9X  plan-2  C18  0.020
 C9X  plan-2  C07  0.020
 C9X  plan-2  N24  0.020
 C9X  plan-2  H11  0.020
 C9X  plan-2  H12  0.020
 C9X  plan-2  H13  0.020
 C9X  plan-2  H14  0.020
 C9X  plan-3  N32  0.020
 C9X  plan-3  C40  0.020
 C9X  plan-3  C41  0.020
 C9X  plan-3  C42  0.020
 C9X  plan-3  C43  0.020
 C9X  plan-3  C44  0.020
 C9X  plan-3  C45  0.020
 C9X  plan-3  H36  0.020
 C9X  plan-3  H37  0.020
 C9X  plan-3  H38  0.020
 C9X  plan-3  H39  0.020
 C9X  plan-3  H40  0.020
 C9X  plan-4  C33  0.020
 C9X  plan-4  C31  0.020
 C9X  plan-4  N32  0.020
 C9X  plan-4  C40  0.020
 C9X  plan-5  C02  0.020
 C9X  plan-5  N03  0.020
 C9X  plan-5  C04  0.020
 C9X  plan-5  H24  0.020
 C9X  plan-6  O28  0.020
 C9X  plan-6  C06  0.020
 C9X  plan-6  O29  0.020
 C9X  plan-6  C27  0.020
 C9X  plan-7  O26  0.020
 C9X  plan-7  O25  0.020
 C9X  plan-7  C22  0.020
 C9X  plan-7  N24  0.020

