# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 02:07:07 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[C@H]7CC[C@@H](O)CC7
#
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
 9VS  9VS  cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol  ligand  91  48  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9VS
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
 9VS  O01   O  OH1   0  -0.677    6.5111  -5.2472   1.8360
 9VS  C02   C  CH1   0   0.086    5.4529  -5.3287   0.9031
 9VS  C03   C  CH2   0  -0.472    5.9150  -4.6817  -0.3925
 9VS  C04   C  CH2   0  -0.480    4.8099  -4.7159  -1.4471
 9VS  C05   C  CH2   0  -0.484    4.1783  -4.6657   1.4122
 9VS  C06   C  CH2   0  -0.454    3.0741  -4.7229   0.3629
 9VS  C07   C  CH1   0  -0.082    3.5075  -4.0843  -0.9591
 9VS  N08   N  NH1   0  -0.672    3.7051  -2.6498  -0.8275
 9VS  C09   C  CR6   0   0.535    2.7239  -1.7470  -0.6998
 9VS  C10   C  CR6   0  -0.126    3.0157  -0.3613  -0.5312
 9VS  C11   C  CR6   0   0.032    4.3862   0.1698  -0.4237
 9VS  C12   C  CR16  0  -0.287    4.8187   1.1980  -1.2634
 9VS  C13   C  CR16  0  -0.266    6.0925   1.7294  -1.1426
 9VS  C14   C  CR6   0   0.078    6.9816   1.2446  -0.1866
 9VS  C15   C  CH2   0  -0.315    8.3836   1.7881  -0.0913
 9VS  N16   N  NT    0  -0.413    8.4341   3.2260  -0.2283
 9VS  C17   C  CH2   0  -0.292    9.7857   3.6988  -0.4740
 9VS  C18   C  CH2   0  -0.322    9.7804   5.2070  -0.6923
 9VS  N19   N  NT    0  -0.403    9.1838   5.9505   0.4039
 9VS  C20   C  CH3   0  -0.527   10.0443   6.0548   1.5654
 9VS  C21   C  CH2   0  -0.320    7.8675   5.4116   0.6972
 9VS  C22   C  CH2   0  -0.289    7.8549   3.9043   0.9187
 9VS  C23   C  CR16  0  -0.297    6.5524   0.2239   0.6541
 9VS  C24   C  CR16  0  -0.312    5.2756  -0.3075   0.5405
 9VS  C25   C  CR16  0  -0.029    1.9160   0.4592  -0.4818
 9VS  N26   N  N     0  -0.496    0.6491   0.0402  -0.5498
 9VS  C27   C  CR6   0   0.604    0.4965  -1.2675  -0.6669
 9VS  N28   N  NH1   0  -0.768   -0.7591  -1.8134  -0.7078
 9VS  C29   C  CR6   0   0.372   -2.0122  -1.2488  -0.5828
 9VS  C30   C  CR16  0  -0.352   -3.0996  -2.1370  -0.5652
 9VS  C31   C  CR16  0  -0.282   -4.3921  -1.6802  -0.4383
 9VS  C32   C  CR6   0  -0.133   -4.6563  -0.3100  -0.3228
 9VS  C33   C  CSP   0   0.147   -5.9833   0.1679  -0.1745
 9VS  C34   C  CSP   0   0.102   -7.1108   0.5799  -0.0380
 9VS  C35   C  CR6   0   0.060   -8.4416   1.0621   0.1312
 9VS  N36   N  N     0  -0.416   -8.6025   2.3805   0.2485
 9VS  C37   C  CR16  0  -0.075   -9.8351   2.8413   0.4161
 9VS  C38   C  CR16  0  -0.348  -10.9592   2.0341   0.4762
 9VS  C39   C  CR6   0   0.188  -10.7909   0.6599   0.3531
 9VS  C40   C  CH1   0   0.247  -11.9727  -0.2692   0.4090
 9VS  O41   O  O2    0  -0.508  -12.8972   0.0631  -0.5969
 9VS  C42   C  CH2   0  -0.195  -14.2062   0.0135  -0.0428
 9VS  C43   C  CH2   0  -0.245  -13.9740  -0.4874   1.3788
 9VS  O44   O  O2    0  -0.493  -12.6328  -0.1061   1.6255
 9VS  C45   C  CR16  0  -0.393   -9.5132   0.1653   0.1763
 9VS  C46   C  CR16  0  -0.279   -3.5740   0.5730  -0.3481
 9VS  C47   C  CR16  0  -0.308   -2.2728   0.1231  -0.4764
 9VS  N48   N  N     0  -0.525    1.4678  -2.1732  -0.7556
 9VS  H011  H  HOH1  0   0.446    6.2234  -5.6710   2.6508
 9VS  H021  H  HCH1  0   0.186    5.2182  -6.3837   0.6868
 9VS  H031  H  HCH2  0   0.213    6.2301  -3.6512  -0.1872
 9VS  H032  H  HCH2  0   0.248    6.7988  -5.1981  -0.7747
 9VS  H042  H  HCH2  0   0.253    5.1419  -4.2250  -2.3650
 9VS  H041  H  HCH2  0   0.246    4.5961  -5.7541  -1.7128
 9VS  H052  H  HCH2  0   0.238    3.8429  -5.1609   2.3284
 9VS  H051  H  HCH2  0   0.223    4.3941  -3.6254   1.6805
 9VS  H061  H  HCH2  0   0.229    2.8093  -5.7656   0.1606
 9VS  H062  H  HCH2  0   0.250    2.1675  -4.2410   0.7294
 9VS  H071  H  HCH1  0   0.256    2.7291  -4.2552  -1.7070
 9VS  H081  H  HNH1  0   0.402    4.6479  -2.2974  -0.8611
 9VS  H121  H  HCR6  0   0.250    4.1520   1.5822  -2.0260
 9VS  H131  H  HCR6  0   0.247    6.4036   2.5351  -1.7955
 9VS  H151  H  HCH2  0   0.210    8.8452   1.4409   0.8488
 9VS  H152  H  HCH2  0   0.252    8.9817   1.3536  -0.8992
 9VS  H171  H  HCH2  0   0.192   10.4661   3.4394   0.3560
 9VS  H172  H  HCH2  0   0.237   10.1777   3.2057  -1.3671
 9VS  H182  H  HCH2  0   0.235   10.8010   5.5606  -0.8560
 9VS  H181  H  HCH2  0   0.227    9.2148   5.4244  -1.6048
 9VS  H201  H  HCH3  0   0.231   10.9742   6.5520   1.2836
 9VS  H203  H  HCH3  0   0.231    9.5596   6.6707   2.3249
 9VS  H202  H  HCH3  0   0.198   10.3161   5.1022   2.0400
 9VS  H212  H  HCH2  0   0.235    7.4572   5.9192   1.5730
 9VS  H211  H  HCH2  0   0.227    7.2069   5.6404  -0.1462
 9VS  H221  H  HCH2  0   0.240    6.8219   3.5757   1.0535
 9VS  H222  H  HCH2  0   0.194    8.3924   3.6449   1.8483
 9VS  H231  H  HCR6  0   0.251    7.2190  -0.1577   1.4188
 9VS  H241  H  HCR6  0   0.265    4.9615  -1.0803   1.2331
 9VS  H251  H  HCR6  0   0.261    2.0542   1.5291  -0.3623
 9VS  H3    H  HNH1  0   0.408   -0.7437  -2.8195  -0.7858
 9VS  H301  H  HCR6  0   0.274   -2.9217  -3.2028  -0.6475
 9VS  H311  H  HCR6  0   0.264   -5.2083  -2.3901  -0.4245
 9VS  H371  H  HCR6  0   0.271   -9.9354   3.9166   0.5082
 9VS  H381  H  HCR6  0   0.274  -11.9350   2.4782   0.6193
 9VS  H401  H  HCH1  0   0.224  -11.6419  -1.3131   0.2779
 9VS  H422  H  HCH2  0   0.232  -14.6490   1.0126  -0.0591
 9VS  H421  H  HCH2  0   0.235  -14.8416  -0.6605  -0.6200
 9VS  H432  H  HCH2  0   0.262  -14.6196  -0.0164   2.1186
 9VS  H431  H  HCH2  0   0.232  -14.0928  -1.5747   1.4457
 9VS  H451  H  HCR6  0   0.281   -9.3354  -0.8978   0.0752
 9VS  H461  H  HCR6  0   0.261   -3.7524   1.6371  -0.2645
 9VS  H471  H  HCR6  0   0.291   -1.4626   0.8323  -0.4896

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
 9VS  O01  C02   single    1.413  0.020  1.413
 9VS  C02  C03   single    1.520  0.020  1.520
 9VS  C02  C05   single    1.524  0.020  1.524
 9VS  C03  C04   single    1.528  0.020  1.528
 9VS  C04  C07   single    1.527  0.020  1.527
 9VS  C05  C06   single    1.524  0.020  1.524
 9VS  C06  C07   single    1.531  0.020  1.531
 9VS  C07  N08   single    1.454  0.020  1.454
 9VS  N08  C09   single    1.339  0.020  1.339
 9VS  C09  C10   aromatic  1.426  0.020  1.426
 9VS  C09  N48   aromatic  1.328  0.020  1.328
 9VS  C10  C11   single    1.474  0.020  1.474
 9VS  C10  C25   aromatic  1.373  0.020  1.373
 9VS  C11  C12   aromatic  1.396  0.020  1.396
 9VS  C11  C24   aromatic  1.396  0.020  1.396
 9VS  C12  C13   aromatic  1.385  0.020  1.385
 9VS  C13  C14   aromatic  1.393  0.020  1.393
 9VS  C14  C15   single    1.507  0.020  1.507
 9VS  C14  C23   aromatic  1.390  0.020  1.390
 9VS  C15  N16   single    1.445  0.020  1.445
 9VS  N16  C17   single    1.453  0.020  1.453
 9VS  N16  C22   single    1.453  0.020  1.453
 9VS  C17  C18   single    1.524  0.020  1.524
 9VS  C18  N19   single    1.453  0.020  1.453
 9VS  N19  C20   single    1.449  0.020  1.449
 9VS  N19  C21   single    1.452  0.020  1.452
 9VS  C21  C22   single    1.524  0.020  1.524
 9VS  C23  C24   aromatic  1.388  0.020  1.388
 9VS  C25  N26   aromatic  1.336  0.020  1.336
 9VS  N26  C27   aromatic  1.322  0.020  1.322
 9VS  C27  N28   single    1.370  0.020  1.370
 9VS  C27  N48   aromatic  1.331  0.020  1.331
 9VS  C29  C30   aromatic  1.404  0.020  1.404
 9VS  C29  C47   aromatic  1.400  0.020  1.400
 9VS  C30  C31   aromatic  1.377  0.020  1.377
 9VS  C31  C32   aromatic  1.400  0.020  1.400
 9VS  C32  C33   single    1.418  0.020  1.418
 9VS  C32  C46   aromatic  1.397  0.020  1.397
 9VS  C33  C34   triple    1.208  0.020  1.208
 9VS  C34  C35   single    1.426  0.020  1.426
 9VS  C35  N36   aromatic  1.333  0.020  1.333
 9VS  C35  C45   aromatic  1.398  0.020  1.398
 9VS  N36  C37   aromatic  1.327  0.020  1.327
 9VS  C37  C38   aromatic  1.385  0.020  1.385
 9VS  C38  C39   aromatic  1.390  0.020  1.390
 9VS  C39  C40   single    1.504  0.020  1.504
 9VS  C39  C45   aromatic  1.381  0.020  1.381
 9VS  C40  O41   single    1.406  0.020  1.406
 9VS  C40  O44   single    1.394  0.020  1.394
 9VS  O41  C42   single    1.422  0.020  1.422
 9VS  C42  C43   single    1.525  0.020  1.525
 9VS  C43  O44   single    1.416  0.020  1.416
 9VS  C46  C47   aromatic  1.383  0.020  1.383
 9VS  O01  H011  single    0.850  0.020  0.980
 9VS  C02  H021  single    0.970  0.020  1.090
 9VS  C03  H031  single    0.970  0.020  1.090
 9VS  C03  H032  single    0.970  0.020  1.090
 9VS  C04  H042  single    0.970  0.020  1.090
 9VS  C04  H041  single    0.970  0.020  1.090
 9VS  C05  H052  single    0.970  0.020  1.090
 9VS  C05  H051  single    0.970  0.020  1.090
 9VS  C06  H061  single    0.970  0.020  1.090
 9VS  C06  H062  single    0.970  0.020  1.090
 9VS  C07  H071  single    0.970  0.020  1.090
 9VS  N08  H081  single    0.860  0.020  1.020
 9VS  C12  H121  single    0.930  0.020  1.080
 9VS  C13  H131  single    0.930  0.020  1.080
 9VS  C15  H151  single    0.970  0.020  1.090
 9VS  C15  H152  single    0.970  0.020  1.090
 9VS  C17  H171  single    0.970  0.020  1.090
 9VS  C17  H172  single    0.970  0.020  1.090
 9VS  C18  H182  single    0.970  0.020  1.090
 9VS  C18  H181  single    0.970  0.020  1.090
 9VS  C20  H201  single    0.970  0.020  1.090
 9VS  C20  H203  single    0.970  0.020  1.090
 9VS  C20  H202  single    0.970  0.020  1.090
 9VS  C21  H212  single    0.970  0.020  1.090
 9VS  C21  H211  single    0.970  0.020  1.090
 9VS  C22  H221  single    0.970  0.020  1.090
 9VS  C22  H222  single    0.970  0.020  1.090
 9VS  C23  H231  single    0.930  0.020  1.080
 9VS  C24  H241  single    0.930  0.020  1.080
 9VS  C25  H251  single    0.930  0.020  1.080
 9VS  N28  H3    single    0.860  0.020  1.020
 9VS  C30  H301  single    0.930  0.020  1.080
 9VS  C31  H311  single    0.930  0.020  1.080
 9VS  C37  H371  single    0.930  0.020  1.080
 9VS  C38  H381  single    0.930  0.020  1.080
 9VS  C40  H401  single    0.970  0.020  1.090
 9VS  C42  H422  single    0.970  0.020  1.090
 9VS  C42  H421  single    0.970  0.020  1.090
 9VS  C43  H432  single    0.970  0.020  1.090
 9VS  C43  H431  single    0.970  0.020  1.090
 9VS  C45  H451  single    0.930  0.020  1.080
 9VS  C46  H461  single    0.930  0.020  1.080
 9VS  C47  H471  single    0.930  0.020  1.080
 9VS  N28  C29   single    1.380  0.020  1.380

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
 9VS  H011  O01  C02   108.04  3.000
 9VS  H021  C02  C05   107.69  3.000
 9VS  H021  C02  C03   107.75  3.000
 9VS  C05   C02  C03   110.71  3.000
 9VS  H021  C02  O01   110.14  3.000
 9VS  C05   C02  O01   112.37  3.000
 9VS  C03   C02  O01   108.09  3.000
 9VS  H032  C03  H031  106.09  3.000
 9VS  H032  C03  C04   109.46  3.000
 9VS  H031  C03  C04   110.97  3.000
 9VS  H032  C03  C02   110.05  3.000
 9VS  H031  C03  C02   109.13  3.000
 9VS  C04   C03  C02   111.03  3.000
 9VS  H041  C04  H042  106.38  3.000
 9VS  H041  C04  C07   107.68  3.000
 9VS  H042  C04  C07   109.98  3.000
 9VS  H041  C04  C03   109.31  3.000
 9VS  H042  C04  C03   110.49  3.000
 9VS  C07   C04  C03   112.77  3.000
 9VS  H051  C05  H052  106.56  3.000
 9VS  H051  C05  C06   110.29  3.000
 9VS  H052  C05  C06   109.72  3.000
 9VS  H051  C05  C02   109.27  3.000
 9VS  H052  C05  C02   109.82  3.000
 9VS  C06   C05  C02   111.07  3.000
 9VS  H062  C06  H061  106.38  3.000
 9VS  H062  C06  C07   109.96  3.000
 9VS  H061  C06  C07   107.83  3.000
 9VS  H062  C06  C05   110.75  3.000
 9VS  H061  C06  C05   109.77  3.000
 9VS  C07   C06  C05   111.95  3.000
 9VS  H071  C07  N08   108.24  3.000
 9VS  H071  C07  C06   108.91  3.000
 9VS  N08   C07  C06   111.83  3.000
 9VS  H071  C07  C04   108.91  3.000
 9VS  N08   C07  C04   108.72  3.000
 9VS  C06   C07  C04   110.17  3.000
 9VS  H081  N08  C09   116.95  3.000
 9VS  H081  N08  C07   117.99  3.000
 9VS  C09   N08  C07   125.03  3.000
 9VS  N48   C09  C10   120.69  3.000
 9VS  N48   C09  N08   118.21  3.000
 9VS  C10   C09  N08   121.08  3.000
 9VS  C25   C10  C11   121.80  3.000
 9VS  C25   C10  C09   114.90  3.000
 9VS  C11   C10  C09   123.30  3.000
 9VS  C24   C11  C12   118.02  3.000
 9VS  C24   C11  C10   121.31  3.000
 9VS  C12   C11  C10   120.64  3.000
 9VS  H121  C12  C13   119.41  3.000
 9VS  H121  C12  C11   119.60  3.000
 9VS  C13   C12  C11   120.99  3.000
 9VS  H131  C13  C14   119.31  3.000
 9VS  H131  C13  C12   119.81  3.000
 9VS  C14   C13  C12   120.88  3.000
 9VS  C23   C14  C15   120.92  3.000
 9VS  C23   C14  C13   118.27  3.000
 9VS  C15   C14  C13   120.79  3.000
 9VS  H152  C15  H151  105.98  3.000
 9VS  H152  C15  N16   107.80  3.000
 9VS  H151  C15  N16   112.28  3.000
 9VS  H152  C15  C14   108.57  3.000
 9VS  H151  C15  C14   109.25  3.000
 9VS  N16   C15  C14   112.67  3.000
 9VS  C22   N16  C17   110.63  3.000
 9VS  C22   N16  C15   112.07  3.000
 9VS  C17   N16  C15   111.86  3.000
 9VS  H172  C17  H171  106.69  3.000
 9VS  H172  C17  C18   109.31  3.000
 9VS  H171  C17  C18   110.03  3.000
 9VS  H172  C17  N16   108.96  3.000
 9VS  H171  C17  N16   111.70  3.000
 9VS  C18   C17  N16   110.06  3.000
 9VS  H181  C18  H182  107.06  3.000
 9VS  H181  C18  N19   108.36  3.000
 9VS  H182  C18  N19   109.33  3.000
 9VS  H181  C18  C17   108.52  3.000
 9VS  H182  C18  C17   109.79  3.000
 9VS  N19   C18  C17   113.57  3.000
 9VS  C21   N19  C20   113.77  3.000
 9VS  C21   N19  C18   109.55  3.000
 9VS  C20   N19  C18   113.44  3.000
 9VS  H202  C20  H203  107.37  3.000
 9VS  H202  C20  H201  107.20  3.000
 9VS  H203  C20  H201  107.51  3.000
 9VS  H202  C20  N19   115.52  3.000
 9VS  H203  C20  N19   109.55  3.000
 9VS  H201  C20  N19   109.38  3.000
 9VS  H211  C21  H212  107.08  3.000
 9VS  H211  C21  C22   108.28  3.000
 9VS  H212  C21  C22   109.88  3.000
 9VS  H211  C21  N19   108.28  3.000
 9VS  H212  C21  N19   109.26  3.000
 9VS  C22   C21  N19   113.83  3.000
 9VS  H222  C22  H221  106.60  3.000
 9VS  H222  C22  C21   110.53  3.000
 9VS  H221  C22  C21   108.87  3.000
 9VS  H222  C22  N16   111.14  3.000
 9VS  H221  C22  N16   109.51  3.000
 9VS  C21   C22  N16   110.10  3.000
 9VS  H231  C23  C24   119.26  3.000
 9VS  H231  C23  C14   119.69  3.000
 9VS  C24   C23  C14   121.05  3.000
 9VS  H241  C24  C23   119.16  3.000
 9VS  H241  C24  C11   120.03  3.000
 9VS  C23   C24  C11   120.79  3.000
 9VS  H251  C25  N26   115.82  3.000
 9VS  H251  C25  C10   119.41  3.000
 9VS  N26   C25  C10   124.77  3.000
 9VS  C27   N26  C25   115.10  3.000
 9VS  N48   C27  N28   113.31  3.000
 9VS  N48   C27  N26   126.51  3.000
 9VS  N28   C27  N26   120.18  3.000
 9VS  H3    N28  C29   115.38  3.000
 9VS  C29   N28  C27   131.80  3.000
 9VS  H3    N28  C27   112.68  3.000
 9VS  C47   C29  C30   118.33  3.000
 9VS  C47   C29  N28   125.21  3.000
 9VS  C30   C29  N28   116.46  3.000
 9VS  H301  C30  C31   119.17  3.000
 9VS  H301  C30  C29   119.61  3.000
 9VS  C31   C30  C29   121.22  3.000
 9VS  H311  C31  C32   119.92  3.000
 9VS  H311  C31  C30   119.46  3.000
 9VS  C32   C31  C30   120.62  3.000
 9VS  C46   C32  C33   120.91  3.000
 9VS  C46   C32  C31   118.09  3.000
 9VS  C33   C32  C31   120.99  3.000
 9VS  C34   C33  C32   180.00  3.000
 9VS  C35   C34  C33   180.00  3.000
 9VS  C45   C35  N36   122.62  3.000
 9VS  C45   C35  C34   120.16  3.000
 9VS  N36   C35  C34   117.23  3.000
 9VS  C37   N36  C35   117.82  3.000
 9VS  H371  C37  C38   119.96  3.000
 9VS  H371  C37  N36   116.18  3.000
 9VS  C38   C37  N36   123.85  3.000
 9VS  H381  C38  C39   121.80  3.000
 9VS  H381  C38  C37   119.90  3.000
 9VS  C39   C38  C37   118.30  3.000
 9VS  C45   C39  C40   120.68  3.000
 9VS  C45   C39  C38   118.51  3.000
 9VS  C40   C39  C38   120.81  3.000
 9VS  H401  C40  O44   110.89  3.000
 9VS  H401  C40  O41   109.62  3.000
 9VS  O44   C40  O41   106.58  3.000
 9VS  H401  C40  C39   110.16  3.000
 9VS  O44   C40  C39   109.40  3.000
 9VS  O41   C40  C39   110.12  3.000
 9VS  C42   O41  C40   108.55  3.000
 9VS  H421  C42  H422  108.71  3.000
 9VS  H421  C42  C43   112.26  3.000
 9VS  H422  C42  C43   112.07  3.000
 9VS  H421  C42  O41   110.57  3.000
 9VS  H422  C42  O41   109.58  3.000
 9VS  C43   C42  O41   103.56  3.000
 9VS  H431  C43  H432  108.87  3.000
 9VS  H431  C43  O44   111.05  3.000
 9VS  H432  C43  O44   109.06  3.000
 9VS  H431  C43  C42   111.49  3.000
 9VS  H432  C43  C42   113.64  3.000
 9VS  O44   C43  C42   102.60  3.000
 9VS  C43   O44  C40   105.37  3.000
 9VS  H451  C45  C39   121.03  3.000
 9VS  H451  C45  C35   120.07  3.000
 9VS  C39   C45  C35   118.90  3.000
 9VS  H461  C46  C47   118.83  3.000
 9VS  H461  C46  C32   119.50  3.000
 9VS  C47   C46  C32   121.67  3.000
 9VS  H471  C47  C46   119.66  3.000
 9VS  H471  C47  C29   120.28  3.000
 9VS  C46   C47  C29   120.06  3.000
 9VS  C27   N48  C09   117.98  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
 9VS  CONST_03  N26   C25  C10  C09     0.00   0.0  0
 9VS  CONST_04  N26   C27  N48  C09     0.00   0.0  0
 9VS  CONST_05  C27   N48  C09  C10     0.00   0.0  0
 9VS  CONST_06  C13   C12  C11  C10   180.00   0.0  0
 9VS  CONST_07  C23   C24  C11  C10   180.00   0.0  0
 9VS  CONST_08  C27   N26  C25  C10     0.00   0.0  0
 9VS  CONST_09  N48   C09  C10  C11   180.00   0.0  0
 9VS  CONST_10  N26   C25  C10  C11   180.00   0.0  0
 9VS  CONST_11  C14   C13  C12  C11     0.00   0.0  0
 9VS  CONST_12  C14   C23  C24  C11     0.00   0.0  0
 9VS  CONST_14  C23   C24  C11  C12     0.00   0.0  0
 9VS  CONST_15  C23   C14  C13  C12     0.00   0.0  0
 9VS  CONST_16  C24   C11  C12  C13     0.00   0.0  0
 9VS  CONST_17  C24   C23  C14  C13     0.00   0.0  0
 9VS  CONST_19  N48   C09  C10  C25     0.00   0.0  0
 9VS  CONST_20  N48   C27  N26  C25     0.00   0.0  0
 9VS  CONST_21  C32   C31  C30  C29     0.00   0.0  0
 9VS  CONST_22  C32   C46  C47  C29     0.00   0.0  0
 9VS  CONST_23  C46   C47  C29  C30     0.00   0.0  0
 9VS  CONST_24  C46   C32  C31  C30     0.00   0.0  0
 9VS  CONST_25  C47   C29  C30  C31     0.00   0.0  0
 9VS  CONST_26  C47   C46  C32  C31     0.00   0.0  0
 9VS  CONST_27  C38   C37  N36  C35     0.00   0.0  0
 9VS  CONST_28  C38   C39  C45  C35     0.00   0.0  0
 9VS  CONST_29  C39   C45  C35  N36     0.00   0.0  0
 9VS  CONST_30  C39   C38  C37  N36     0.00   0.0  0
 9VS  CONST_31  C45   C35  N36  C37     0.00   0.0  0
 9VS  CONST_32  C45   C39  C38  C37     0.00   0.0  0
 9VS  CONST_33  C40   C39  C45  C35   180.00   0.0  0
 9VS  CONST_34  C40   C39  C38  C37   180.00   0.0  0
 9VS  CONST_35  C11   C10  C09  N08     0.00   0.0  0
 9VS  CONST_36  C25   C10  C09  N08   180.00   0.0  0
 9VS  CONST_37  C27   N48  C09  N08   180.00   0.0  0
 9VS  CONST_38  N28   C27  N48  C09   180.00   0.0  0
 9VS  CONST_39  C15   C14  C13  C12   180.00   0.0  0
 9VS  CONST_40  C24   C23  C14  C15   180.00   0.0  0
 9VS  CONST_41  N28   C27  N26  C25   180.00   0.0  0
 9VS  CONST_42  C31   C30  C29  N28   180.00   0.0  0
 9VS  CONST_43  C46   C47  C29  N28   180.00   0.0  0
 9VS  CONST_44  C33   C32  C31  C30   180.00   0.0  0
 9VS  CONST_45  C47   C46  C32  C33   180.00   0.0  0
 9VS  CONST_46  C37   N36  C35  C34   180.00   0.0  0
 9VS  CONST_47  C39   C45  C35  C34   180.00   0.0  0
 9VS  CONST_48  C10   C09  N08  C07   180.00   0.0  0
 9VS  CONST_49  N48   C09  N08  C07     0.00   0.0  0
 9VS  CONST_50  H251  C25  C10  C09   180.00   0.0  0
 9VS  CONST_51  H121  C12  C11  C10     0.00   0.0  0
 9VS  CONST_52  H241  C24  C11  C10     0.00   0.0  0
 9VS  CONST_53  H131  C13  C12  C11   180.00   0.0  0
 9VS  CONST_54  H231  C23  C24  C11   180.00   0.0  0
 9VS  CONST_55  H311  C31  C30  C29   180.00   0.0  0
 9VS  CONST_56  H461  C46  C47  C29   180.00   0.0  0
 9VS  CONST_57  H471  C47  C29  C30   180.00   0.0  0
 9VS  CONST_58  H301  C30  C31  C32   180.00   0.0  0
 9VS  CONST_59  H371  C37  N36  C35   180.00   0.0  0
 9VS  CONST_60  H451  C45  C35  N36   180.00   0.0  0
 9VS  CONST_61  H381  C38  C37  N36   180.00   0.0  0
 9VS  CONST_62  H081  N08  C09  C10     0.00   0.0  0
 9VS  Var_01    C07   C04  C03  C02    54.95  30.0  1
 9VS  Var_02    C07   C06  C05  C02   -56.47  30.0  1
 9VS  Var_03    N19   C18  C17  N16    56.10  30.0  1
 9VS  Var_04    N19   C21  C22  N16   -55.52  30.0  1
 9VS  Var_05    C21   C22  N16  C17    57.25  30.0  1
 9VS  Var_06    C21   N19  C18  C17   -52.42  30.0  1
 9VS  Var_07    C22   N16  C17  C18   -57.59  30.0  1
 9VS  Var_08    C22   C21  N19  C18    52.20  30.0  1
 9VS  Var_09    C43   C42  O41  C40    -4.11  30.0  1
 9VS  Var_10    C42   C43  O44  C40   -36.04  30.0  1
 9VS  Var_11    O44   C43  C42  O41    24.34  30.0  1
 9VS  Var_12    N16   C15  C14  C13    42.29  30.0  2
 9VS  Var_13    C17   N16  C15  C14  -165.44  30.0  3
 9VS  Var_14    C29   N28  C27  N26    -3.64  30.0  2
 9VS  Var_15    C30   C29  N28  C27  -174.81  30.0  2
 9VS  Var_16    H201  C20  N19  C18    59.18  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
 9VS  chir_01  C02  O01  C03  C05  positiv
 9VS  chir_02  C07  N08  C04  C06  negativ
 9VS  chir_03  C40  C39  O41  O44  positiv

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
 9VS  plan-1  C07   0.020
 9VS  plan-1  N08   0.020
 9VS  plan-1  C09   0.020
 9VS  plan-1  H081  0.020
 9VS  plan-2  N08   0.020
 9VS  plan-2  C09   0.020
 9VS  plan-2  C10   0.020
 9VS  plan-2  C11   0.020
 9VS  plan-2  C25   0.020
 9VS  plan-2  N26   0.020
 9VS  plan-2  C27   0.020
 9VS  plan-2  N28   0.020
 9VS  plan-2  N48   0.020
 9VS  plan-2  H251  0.020
 9VS  plan-3  C10   0.020
 9VS  plan-3  C11   0.020
 9VS  plan-3  C12   0.020
 9VS  plan-3  C13   0.020
 9VS  plan-3  C14   0.020
 9VS  plan-3  C15   0.020
 9VS  plan-3  C23   0.020
 9VS  plan-3  C24   0.020
 9VS  plan-3  H121  0.020
 9VS  plan-3  H131  0.020
 9VS  plan-3  H231  0.020
 9VS  plan-3  H241  0.020
 9VS  plan-4  N28   0.020
 9VS  plan-4  C29   0.020
 9VS  plan-4  C30   0.020
 9VS  plan-4  C31   0.020
 9VS  plan-4  C32   0.020
 9VS  plan-4  C33   0.020
 9VS  plan-4  C34   0.020
 9VS  plan-4  C46   0.020
 9VS  plan-4  C47   0.020
 9VS  plan-4  H301  0.020
 9VS  plan-4  H311  0.020
 9VS  plan-4  H461  0.020
 9VS  plan-4  H471  0.020
 9VS  plan-5  C33   0.020
 9VS  plan-5  C34   0.020
 9VS  plan-5  C35   0.020
 9VS  plan-5  N36   0.020
 9VS  plan-5  C37   0.020
 9VS  plan-5  C38   0.020
 9VS  plan-5  C39   0.020
 9VS  plan-5  C40   0.020
 9VS  plan-5  C45   0.020
 9VS  plan-5  H371  0.020
 9VS  plan-5  H381  0.020
 9VS  plan-5  H451  0.020

