# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 04:40:53 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@H]4CCC[C@H]4NC(=O)\C(=C\C(C)(C)C)C#N)c3
#
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
 A9C  A9C  N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide  ligand  87  42  .  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_A9C
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
 A9C  CAV  C  CH2   0  -0.299   5.9992  -0.1123   0.8462
 A9C  CAT  C  CH2   0  -0.319   6.1295   0.4245   2.2660
 A9C  NBN  N  NT    0  -0.404   6.7381   1.7411   2.3401
 A9C  CAA  C  CH3   0  -0.527   8.1742   1.7359   2.1488
 A9C  CAU  C  CH2   0  -0.323   6.0383   2.6509   1.4508
 A9C  CAW  C  CH2   0  -0.294   5.9077   2.1336   0.0230
 A9C  NBO  N  NT    0  -0.421   5.2631   0.8318   0.0230
 A9C  CAZ  C  CH2   0  -0.303   5.0343   0.3326  -1.3097
 A9C  CBH  C  CR6   0   0.071   3.9696  -0.7325  -1.3874
 A9C  CAM  C  CR16  0  -0.271   3.0092  -0.8853  -0.3938
 A9C  CAO  C  CR16  0  -0.261   1.9728  -1.7938  -0.5434
 A9C  CAL  C  CR16  0  -0.293   3.8931  -1.5477  -2.5148
 A9C  CAN  C  CR16  0  -0.263   2.8650  -2.4626  -2.6647
 A9C  CBJ  C  CR6   0  -0.052   1.8760  -2.5768  -1.6903
 A9C  CBE  C  C     0   0.513   0.7583  -3.5403  -1.9154
 A9C  OAF  O  O     0  -0.498   0.9213  -4.5658  -2.5661
 A9C  NBB  N  NH1   0  -0.666  -0.4214  -3.1925  -1.3726
 A9C  CAX  C  CH2   0  -0.340  -1.6239  -3.9793  -1.5611
 A9C  CBG  C  CR6   0   0.101  -2.5935  -3.7273  -0.4389
 A9C  CAP  C  CR16  0  -0.337  -3.6446  -2.8334  -0.5998
 A9C  CAJ  C  CR16  0  -0.303  -2.4360  -4.3682   0.7874
 A9C  CAI  C  CR16  0  -0.230  -3.3255  -4.1279   1.8234
 A9C  CAK  C  CR16  0  -0.305  -4.3756  -3.2355   1.6468
 A9C  CBI  C  CR6   0   0.111  -4.5429  -2.5801   0.4327
 A9C  CAY  C  CH2   0  -0.212  -5.6276  -1.5592   0.2531
 A9C  OBD  O  O2    0  -0.498  -5.1047  -0.3117   0.6598
 A9C  CBM  C  CH1   0   0.013  -5.8224   0.8199   0.2159
 A9C  CAS  C  CH2   0  -0.478  -7.0673   1.0941   1.0463
 A9C  CAQ  C  CH2   0  -0.446  -6.5263   1.6347   2.3774
 A9C  CAR  C  CH2   0  -0.445  -5.1648   2.2805   2.0419
 A9C  CBL  C  CH1   0  -0.076  -4.9462   2.0312   0.5354
 A9C  NBC  N  NH1   0  -0.684  -3.5758   1.7935   0.1512
 A9C  CBF  C  C     0   0.598  -2.6862   2.7712  -0.0446
 A9C  OAG  O  O     0  -0.479  -2.9567   3.9601   0.0206
 A9C  CBK  C  C     0  -0.127  -1.2843   2.3179  -0.3623
 A9C  CAH  C  CSP   0   0.049  -1.0651   0.9199  -0.5221
 A9C  NAE  N  NS    0  -0.246  -0.9591  -0.2228  -0.6281
 A9C  CBA  C  C1    0  -0.089  -0.2974   3.2230  -0.4449
 A9C  CBP  C  CT    0  -0.165   1.1741   3.0166  -0.6902
 A9C  CAC  C  CH3   0  -0.655   1.8105   4.3851  -0.9511
 A9C  CAD  C  CH3   0  -0.648   1.7814   2.4184   0.5895
 A9C  CAB  C  CH3   0  -0.655   1.4460   2.1113  -1.8969
 A9C  H1   H  HCH2  0   0.202   6.9938  -0.3254   0.4176
 A9C  H2   H  HCH2  0   0.242   5.4637  -1.0640   0.8752
 A9C  H3   H  HCH2  0   0.229   5.1266   0.4858   2.7021
 A9C  H4   H  HCH2  0   0.235   6.7059  -0.2754   2.8747
 A9C  H6   H  HCH3  0   0.199   8.5200   1.4268   1.1531
 A9C  H7   H  HCH3  0   0.231   8.5670   2.7380   2.3308
 A9C  H8   H  HCH3  0   0.231   8.6354   1.0664   2.8767
 A9C  H9   H  HCH2  0   0.228   5.0318   2.8169   1.8506
 A9C  H10  H  HCH2  0   0.236   6.5466   3.6179   1.4474
 A9C  H11  H  HCH2  0   0.233   5.2966   2.8332  -0.5543
 A9C  H12  H  HCH2  0   0.203   6.8959   2.1006  -0.4672
 A9C  H14  H  HCH2  0   0.256   4.7037   1.1711  -1.9326
 A9C  H15  H  HCH2  0   0.218   5.9589  -0.0396  -1.7834
 A9C  H16  H  HCR6  0   0.258   3.0661  -0.2793   0.5004
 A9C  H17  H  HCR6  0   0.249   1.2455  -1.8925   0.2523
 A9C  H18  H  HCR6  0   0.249   4.6430  -1.4577  -3.2921
 A9C  H19  H  HCR6  0   0.255   2.8232  -3.0801  -3.5526
 A9C  H20  H  HNH1  0   0.435  -0.5478  -2.2439  -1.0397
 A9C  H21  H  HCH2  0   0.251  -2.0925  -3.7430  -2.5215
 A9C  H22  H  HCH2  0   0.260  -1.3496  -5.0335  -1.5925
 A9C  H23  H  HCR6  0   0.245  -3.7723  -2.3300  -1.5525
 A9C  H24  H  HCR6  0   0.254  -1.6204  -5.0681   0.9274
 A9C  H25  H  HCR6  0   0.256  -3.2045  -4.6394   2.7696
 A9C  H26  H  HCR6  0   0.253  -5.0712  -3.0525   2.4573
 A9C  H27  H  HCH2  0   0.221  -5.9400  -1.5182  -0.7978
 A9C  H28  H  HCH2  0   0.222  -6.5106  -1.8295   0.8445
 A9C  H29  H  HCH1  0   0.240  -6.0365   0.7351  -0.8578
 A9C  H30  H  HCH2  0   0.239  -7.6621   1.8532   0.5321
 A9C  H31  H  HCH2  0   0.251  -7.7070   0.2176   1.1601
 A9C  H32  H  HCH2  0   0.236  -7.2177   2.3422   2.8340
 A9C  H33  H  HCH2  0   0.234  -6.3933   0.8213   3.0909
 A9C  H34  H  HCH2  0   0.241  -5.1438   3.3472   2.2625
 A9C  H35  H  HCH2  0   0.238  -4.3589   1.8207   2.6157
 A9C  H36  H  HCH1  0   0.272  -5.3267   2.8791  -0.0377
 A9C  H37  H  HNH1  0   0.405  -3.2812   0.8276   0.1775
 A9C  H39  H  H     0   0.285  -0.6118   4.2473  -0.2678
 A9C  H41  H  HCH3  0   0.236   1.6661   5.0590  -0.1050
 A9C  H42  H  HCH3  0   0.236   2.8842   4.2768  -1.1121
 A9C  H43  H  HCH3  0   0.239   1.3883   4.8590  -1.8393
 A9C  H44  H  HCH3  0   0.236   1.3411   1.4513   0.8339
 A9C  H45  H  HCH3  0   0.252   2.8555   2.2676   0.4622
 A9C  H46  H  HCH3  0   0.240   1.6337   3.0836   1.4419
 A9C  H47  H  HCH3  0   0.240   0.9255   2.4716  -2.7853
 A9C  H48  H  HCH3  0   0.239   2.5149   2.1180  -2.1164
 A9C  H49  H  HCH3  0   0.252   1.1687   1.0728  -1.7284

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
 A9C  CAQ  CAS  single    1.535  0.020  1.535
 A9C  CAQ  CAR  single    1.544  0.020  1.544
 A9C  CAS  CBM  single    1.521  0.020  1.521
 A9C  CAR  CBL  single    1.543  0.020  1.543
 A9C  CBL  CBM  single    1.529  0.020  1.529
 A9C  CBL  NBC  single    1.443  0.020  1.443
 A9C  CBM  OBD  single    1.412  0.020  1.412
 A9C  NBC  CBF  single    1.336  0.020  1.336
 A9C  OBD  CAY  single    1.413  0.020  1.413
 A9C  CAY  CBI  single    1.500  0.020  1.500
 A9C  CBF  OAG  double    1.221  0.020  1.221
 A9C  CBF  CBK  single    1.507  0.020  1.507
 A9C  NAE  CAH  triple    1.152  0.020  1.152
 A9C  CAH  CBK  single    1.424  0.020  1.424
 A9C  CAK  CBI  aromatic  1.390  0.020  1.390
 A9C  CAK  CAI  aromatic  1.389  0.020  1.389
 A9C  CBI  CAP  aromatic  1.392  0.020  1.392
 A9C  CBK  CBA  double    1.342  0.020  1.342
 A9C  CAI  CAJ  aromatic  1.387  0.020  1.387
 A9C  CAP  CBG  aromatic  1.389  0.020  1.389
 A9C  CBA  CBP  single    1.506  0.020  1.506
 A9C  CAD  CBP  single    1.538  0.020  1.538
 A9C  CAJ  CBG  aromatic  1.393  0.020  1.393
 A9C  CBG  CAX  single    1.504  0.020  1.504
 A9C  CBP  CAB  single    1.533  0.020  1.533
 A9C  CBP  CAC  single    1.532  0.020  1.532
 A9C  CAX  NBB  single    1.449  0.020  1.449
 A9C  NBB  CBE  single    1.344  0.020  1.344
 A9C  CBE  OAF  double    1.225  0.020  1.225
 A9C  CBE  CBJ  single    1.493  0.020  1.493
 A9C  CAN  CBJ  aromatic  1.393  0.020  1.393
 A9C  CAN  CAL  aromatic  1.384  0.020  1.384
 A9C  CBJ  CAO  aromatic  1.392  0.020  1.392
 A9C  CAL  CBH  aromatic  1.393  0.020  1.393
 A9C  CAO  CAM  aromatic  1.386  0.020  1.386
 A9C  CBH  CAM  aromatic  1.390  0.020  1.390
 A9C  CBH  CAZ  single    1.508  0.020  1.508
 A9C  CAZ  NBO  single    1.441  0.020  1.441
 A9C  NBO  CAW  single    1.453  0.020  1.453
 A9C  NBO  CAV  single    1.453  0.020  1.453
 A9C  CAW  CAU  single    1.524  0.020  1.524
 A9C  CAV  CAT  single    1.523  0.020  1.523
 A9C  CAU  NBN  single    1.452  0.020  1.452
 A9C  CAT  NBN  single    1.452  0.020  1.452
 A9C  NBN  CAA  single    1.449  0.020  1.449
 A9C  CAV  H1   single    0.970  0.020  1.090
 A9C  CAV  H2   single    0.970  0.020  1.090
 A9C  CAT  H3   single    0.970  0.020  1.090
 A9C  CAT  H4   single    0.970  0.020  1.090
 A9C  CAA  H6   single    0.970  0.020  1.090
 A9C  CAA  H7   single    0.970  0.020  1.090
 A9C  CAA  H8   single    0.970  0.020  1.090
 A9C  CAU  H9   single    0.970  0.020  1.090
 A9C  CAU  H10  single    0.970  0.020  1.090
 A9C  CAW  H11  single    0.970  0.020  1.090
 A9C  CAW  H12  single    0.970  0.020  1.090
 A9C  CAZ  H14  single    0.970  0.020  1.090
 A9C  CAZ  H15  single    0.970  0.020  1.090
 A9C  CAM  H16  single    0.930  0.020  1.080
 A9C  CAO  H17  single    0.930  0.020  1.080
 A9C  CAL  H18  single    0.930  0.020  1.080
 A9C  CAN  H19  single    0.930  0.020  1.080
 A9C  NBB  H20  single    0.860  0.020  1.020
 A9C  CAX  H21  single    0.970  0.020  1.090
 A9C  CAX  H22  single    0.970  0.020  1.090
 A9C  CAP  H23  single    0.930  0.020  1.080
 A9C  CAJ  H24  single    0.930  0.020  1.080
 A9C  CAI  H25  single    0.930  0.020  1.080
 A9C  CAK  H26  single    0.930  0.020  1.080
 A9C  CAY  H27  single    0.970  0.020  1.090
 A9C  CAY  H28  single    0.970  0.020  1.090
 A9C  CBM  H29  single    0.970  0.020  1.090
 A9C  CAS  H30  single    0.970  0.020  1.090
 A9C  CAS  H31  single    0.970  0.020  1.090
 A9C  CAQ  H32  single    0.970  0.020  1.090
 A9C  CAQ  H33  single    0.970  0.020  1.090
 A9C  CAR  H34  single    0.970  0.020  1.090
 A9C  CAR  H35  single    0.970  0.020  1.090
 A9C  CBL  H36  single    0.970  0.020  1.090
 A9C  NBC  H37  single    0.860  0.020  1.020
 A9C  CBA  H39  single    0.930  0.020  1.080
 A9C  CAC  H41  single    0.970  0.020  1.090
 A9C  CAC  H42  single    0.970  0.020  1.090
 A9C  CAC  H43  single    0.970  0.020  1.090
 A9C  CAD  H44  single    0.970  0.020  1.090
 A9C  CAD  H45  single    0.970  0.020  1.090
 A9C  CAD  H46  single    0.970  0.020  1.090
 A9C  CAB  H47  single    0.970  0.020  1.090
 A9C  CAB  H48  single    0.970  0.020  1.090
 A9C  CAB  H49  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
 A9C  H2   CAV  H1   106.49  3.000
 A9C  H2   CAV  NBO  109.44  3.000
 A9C  H1   CAV  NBO  111.22  3.000
 A9C  H2   CAV  CAT  108.92  3.000
 A9C  H1   CAV  CAT  110.66  3.000
 A9C  NBO  CAV  CAT  110.03  3.000
 A9C  H4   CAT  H3   107.29  3.000
 A9C  H4   CAT  NBN  109.35  3.000
 A9C  H3   CAT  NBN  108.21  3.000
 A9C  H4   CAT  CAV  109.80  3.000
 A9C  H3   CAT  CAV  108.20  3.000
 A9C  NBN  CAT  CAV  113.76  3.000
 A9C  CAU  NBN  CAA  113.52  3.000
 A9C  CAA  NBN  CAT  113.91  3.000
 A9C  CAU  NBN  CAT  109.56  3.000
 A9C  H8   CAA  H7   107.45  3.000
 A9C  H8   CAA  H6   107.40  3.000
 A9C  H7   CAA  H6   107.23  3.000
 A9C  H8   CAA  NBN  109.45  3.000
 A9C  H7   CAA  NBN  109.35  3.000
 A9C  H6   CAA  NBN  115.64  3.000
 A9C  H10  CAU  H9   107.12  3.000
 A9C  H10  CAU  CAW  109.72  3.000
 A9C  H9   CAU  CAW  108.34  3.000
 A9C  H10  CAU  NBN  109.41  3.000
 A9C  H9   CAU  NBN  108.31  3.000
 A9C  CAW  CAU  NBN  113.73  3.000
 A9C  H12  CAW  H11  106.56  3.000
 A9C  H12  CAW  NBO  111.75  3.000
 A9C  H11  CAW  NBO  108.98  3.000
 A9C  H12  CAW  CAU  110.46  3.000
 A9C  H11  CAW  CAU  108.98  3.000
 A9C  NBO  CAW  CAU  110.01  3.000
 A9C  CAZ  NBO  CAW  112.38  3.000
 A9C  CAW  NBO  CAV  110.95  3.000
 A9C  CAZ  NBO  CAV  112.29  3.000
 A9C  H15  CAZ  H14  105.48  3.000
 A9C  H15  CAZ  CBH  109.34  3.000
 A9C  H14  CAZ  CBH  107.35  3.000
 A9C  H15  CAZ  NBO  112.37  3.000
 A9C  H14  CAZ  NBO  107.97  3.000
 A9C  CBH  CAZ  NBO  113.85  3.000
 A9C  CAL  CBH  CAM  118.42  3.000
 A9C  CAM  CBH  CAZ  121.91  3.000
 A9C  CAL  CBH  CAZ  119.58  3.000
 A9C  H16  CAM  CAO  119.72  3.000
 A9C  H16  CAM  CBH  119.52  3.000
 A9C  CAO  CAM  CBH  120.76  3.000
 A9C  H17  CAO  CBJ  120.50  3.000
 A9C  H17  CAO  CAM  118.87  3.000
 A9C  CBJ  CAO  CAM  120.63  3.000
 A9C  H18  CAL  CAN  119.41  3.000
 A9C  H18  CAL  CBH  119.58  3.000
 A9C  CAN  CAL  CBH  121.00  3.000
 A9C  H19  CAN  CBJ  119.97  3.000
 A9C  H19  CAN  CAL  119.65  3.000
 A9C  CBJ  CAN  CAL  120.37  3.000
 A9C  CBE  CBJ  CAN  118.62  3.000
 A9C  CAN  CBJ  CAO  118.74  3.000
 A9C  CBE  CBJ  CAO  122.64  3.000
 A9C  NBB  CBE  OAF  123.20  3.000
 A9C  OAF  CBE  CBJ  121.38  3.000
 A9C  NBB  CBE  CBJ  115.42  3.000
 A9C  H20  NBB  CAX  116.58  3.000
 A9C  H20  NBB  CBE  118.97  3.000
 A9C  CAX  NBB  CBE  122.35  3.000
 A9C  H22  CAX  H21  106.94  3.000
 A9C  H22  CAX  CBG  110.23  3.000
 A9C  H21  CAX  CBG  110.03  3.000
 A9C  H22  CAX  NBB  108.67  3.000
 A9C  H21  CAX  NBB  110.62  3.000
 A9C  CBG  CAX  NBB  110.29  3.000
 A9C  CAJ  CBG  CAP  118.92  3.000
 A9C  CAJ  CBG  CAX  120.46  3.000
 A9C  CAP  CBG  CAX  120.61  3.000
 A9C  H23  CAP  CBI  119.41  3.000
 A9C  H23  CAP  CBG  119.29  3.000
 A9C  CBI  CAP  CBG  121.30  3.000
 A9C  H24  CAJ  CAI  119.88  3.000
 A9C  H24  CAJ  CBG  119.74  3.000
 A9C  CAI  CAJ  CBG  120.38  3.000
 A9C  H25  CAI  CAK  119.95  3.000
 A9C  H25  CAI  CAJ  119.97  3.000
 A9C  CAK  CAI  CAJ  120.08  3.000
 A9C  H26  CAK  CBI  119.77  3.000
 A9C  H26  CAK  CAI  119.90  3.000
 A9C  CBI  CAK  CAI  120.33  3.000
 A9C  CAY  CBI  CAK  120.83  3.000
 A9C  CAK  CBI  CAP  118.98  3.000
 A9C  CAY  CBI  CAP  120.11  3.000
 A9C  H28  CAY  H27  107.25  3.000
 A9C  H28  CAY  OBD  111.13  3.000
 A9C  H27  CAY  OBD  110.38  3.000
 A9C  H28  CAY  CBI  110.48  3.000
 A9C  H27  CAY  CBI  110.24  3.000
 A9C  OBD  CAY  CBI  107.39  3.000
 A9C  CBM  OBD  CAY  115.42  3.000
 A9C  H29  CBM  CBL  112.17  3.000
 A9C  H29  CBM  CAS  112.84  3.000
 A9C  CBL  CBM  CAS  102.25  3.000
 A9C  H29  CBM  OBD  110.16  3.000
 A9C  CBL  CBM  OBD  106.14  3.000
 A9C  CAS  CBM  OBD  112.89  3.000
 A9C  H31  CAS  H30  106.74  3.000
 A9C  H31  CAS  CAQ  113.52  3.000
 A9C  H30  CAS  CAQ  110.80  3.000
 A9C  H31  CAS  CBM  113.07  3.000
 A9C  H30  CAS  CBM  108.28  3.000
 A9C  CAQ  CAS  CBM  104.38  3.000
 A9C  H33  CAQ  H32  106.72  3.000
 A9C  H33  CAQ  CAR  110.29  3.000
 A9C  H32  CAQ  CAR  112.28  3.000
 A9C  H33  CAQ  CAS  110.35  3.000
 A9C  H32  CAQ  CAS  111.62  3.000
 A9C  CAR  CAQ  CAS  105.65  3.000
 A9C  H35  CAR  H34  106.97  3.000
 A9C  H35  CAR  CBL  109.92  3.000
 A9C  H34  CAR  CBL  110.68  3.000
 A9C  H35  CAR  CAQ  111.16  3.000
 A9C  H34  CAR  CAQ  112.50  3.000
 A9C  CBL  CAR  CAQ  105.64  3.000
 A9C  H36  CBL  NBC  108.61  3.000
 A9C  H36  CBL  CAR  109.73  3.000
 A9C  NBC  CBL  CAR  114.92  3.000
 A9C  H36  CBL  CBM  107.81  3.000
 A9C  NBC  CBL  CBM  110.99  3.000
 A9C  CAR  CBL  CBM  104.53  3.000
 A9C  H37  NBC  CBF  120.61  3.000
 A9C  H37  NBC  CBL  115.32  3.000
 A9C  CBF  NBC  CBL  123.42  3.000
 A9C  CBK  CBF  OAG  120.68  3.000
 A9C  CBK  CBF  NBC  115.47  3.000
 A9C  OAG  CBF  NBC  123.86  3.000
 A9C  CBA  CBK  CAH  122.82  3.000
 A9C  CBA  CBK  CBF  119.62  3.000
 A9C  CAH  CBK  CBF  117.52  3.000
 A9C  NAE  CAH  CBK  180.00  3.000
 A9C  H39  CBA  CBP  116.02  3.000
 A9C  H39  CBA  CBK  114.41  3.000
 A9C  CBP  CBA  CBK  129.52  3.000
 A9C  CAB  CBP  CAD  110.81  3.000
 A9C  CAB  CBP  CAC  108.66  3.000
 A9C  CAD  CBP  CAC  108.98  3.000
 A9C  CAC  CBP  CBA  108.14  3.000
 A9C  CAB  CBP  CBA  112.49  3.000
 A9C  CAD  CBP  CBA  107.68  3.000
 A9C  H43  CAC  H42  107.68  3.000
 A9C  H43  CAC  H41  108.16  3.000
 A9C  H42  CAC  H41  107.81  3.000
 A9C  H43  CAC  CBP  111.45  3.000
 A9C  H42  CAC  CBP  110.20  3.000
 A9C  H41  CAC  CBP  111.39  3.000
 A9C  H46  CAD  H45  107.96  3.000
 A9C  H46  CAD  H44  108.11  3.000
 A9C  H45  CAD  H44  107.51  3.000
 A9C  H46  CAD  CBP  111.07  3.000
 A9C  H45  CAD  CBP  110.20  3.000
 A9C  H44  CAD  CBP  111.85  3.000
 A9C  H49  CAB  H48  106.66  3.000
 A9C  H49  CAB  H47  108.65  3.000
 A9C  H48  CAB  H47  107.55  3.000
 A9C  H49  CAB  CBP  113.36  3.000
 A9C  H48  CAB  CBP  109.17  3.000
 A9C  H47  CAB  CBP  111.19  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
 A9C  CONST_01  CBJ  CAN  CAL  CBH     0.00   0.0  0
 A9C  CONST_02  CBJ  CAO  CAM  CBH     0.00   0.0  0
 A9C  CONST_03  CAN  CBJ  CAO  CAM     0.00   0.0  0
 A9C  CONST_04  CAN  CAL  CBH  CAM     0.00   0.0  0
 A9C  CONST_05  CAL  CAN  CBJ  CAO     0.00   0.0  0
 A9C  CONST_06  CAL  CBH  CAM  CAO     0.00   0.0  0
 A9C  CONST_07  CAK  CBI  CAP  CBG     0.00   0.0  0
 A9C  CONST_08  CAK  CAI  CAJ  CBG     0.00   0.0  0
 A9C  CONST_09  CAI  CAK  CBI  CAP     0.00   0.0  0
 A9C  CONST_10  CAI  CAJ  CBG  CAP     0.00   0.0  0
 A9C  CONST_11  CBI  CAK  CAI  CAJ     0.00   0.0  0
 A9C  CONST_12  CBI  CAP  CBG  CAJ     0.00   0.0  0
 A9C  CONST_13  CAN  CAL  CBH  CAZ   180.00   0.0  0
 A9C  CONST_14  CAO  CAM  CBH  CAZ   180.00   0.0  0
 A9C  CONST_15  CBE  CBJ  CAO  CAM   180.00   0.0  0
 A9C  CONST_16  CBE  CBJ  CAN  CAL   180.00   0.0  0
 A9C  CONST_17  CBI  CAP  CBG  CAX   180.00   0.0  0
 A9C  CONST_18  CAI  CAJ  CBG  CAX   180.00   0.0  0
 A9C  CONST_19  CAY  CBI  CAP  CBG   180.00   0.0  0
 A9C  CONST_20  CAY  CBI  CAK  CAI   180.00   0.0  0
 A9C  CONST_21  H19  CAN  CAL  CBH   180.00   0.0  0
 A9C  CONST_22  H17  CAO  CAM  CBH   180.00   0.0  0
 A9C  CONST_23  H18  CAL  CBH  CAM   180.00   0.0  0
 A9C  CONST_24  H16  CAM  CBH  CAL   180.00   0.0  0
 A9C  CONST_25  H25  CAI  CAJ  CBG   180.00   0.0  0
 A9C  CONST_26  H26  CAK  CBI  CAP   180.00   0.0  0
 A9C  CONST_27  H24  CAJ  CBG  CAP   180.00   0.0  0
 A9C  CONST_28  H23  CAP  CBG  CAJ   180.00   0.0  0
 A9C  CONST_29  CAX  NBB  CBE  CBJ   180.00   0.0  0
 A9C  CONST_30  OAG  CBF  NBC  CBL     0.00   0.0  0
 A9C  CONST_31  CBK  CBF  NBC  CBL   180.00   0.0  0
 A9C  CONST_32  H20  NBB  CBE  CBJ     0.00   0.0  0
 A9C  CONST_33  CAX  NBB  CBE  OAF     0.00   0.0  0
 A9C  CONST_34  H37  NBC  CBF  OAG   180.00   0.0  0
 A9C  Var_01    CAU  CAW  NBO  CAV   -57.15  30.0  1
 A9C  Var_02    CAU  NBN  CAT  CAV    52.40  30.0  1
 A9C  Var_03    CAW  NBO  CAV  CAT    57.13  30.0  1
 A9C  Var_04    CAW  CAU  NBN  CAT   -52.42  30.0  1
 A9C  Var_05    NBO  CAW  CAU  NBN    55.65  30.0  1
 A9C  Var_06    NBO  CAV  CAT  NBN   -55.60  30.0  1
 A9C  Var_07    CAR  CAQ  CAS  CBM    26.90  30.0  1
 A9C  Var_08    CBL  CAR  CAQ  CAS    -2.41  30.0  1
 A9C  Var_09    CBH  CAZ  NBO  CAV    74.55  30.0  1
 A9C  Var_10    CAL  CBH  CAZ  NBO  -162.81  30.0  1
 A9C  Var_11    NBB  CBE  CBJ  CAO    31.48  30.0  2
 A9C  Var_12    CAP  CBG  CAX  NBB    98.33  30.0  2
 A9C  Var_13    OBD  CAY  CBI  CAP   -89.00  30.0  2
 A9C  Var_14    H6   CAA  NBN  CAT    65.26  30.0  3
 A9C  Var_15    CBG  CAX  NBB  CBE   156.13  30.0  1
 A9C  Var_16    CBP  CBA  CBK  CBF   177.25   0.0  2
 A9C  Var_17    CAH  CBK  CBF  NBC     4.61  30.0  2
 A9C  Var_18    CAD  CBP  CBA  CBK   -72.88  30.0  3
 A9C  Var_19    H44  CAD  CBP  CBA    61.46  30.0  3
 A9C  Var_20    H47  CAB  CBP  CBA    53.12  30.0  3
 A9C  Var_21    H41  CAC  CBP  CBA    59.15  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
 A9C  chir_01  CBM  CAS  CBL  OBD  negativ
 A9C  chir_02  CBL  NBC  CAR  CBM  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
 A9C  plan-1  CAZ  0.020
 A9C  plan-1  CBH  0.020
 A9C  plan-1  CAM  0.020
 A9C  plan-1  CAO  0.020
 A9C  plan-1  CAL  0.020
 A9C  plan-1  CAN  0.020
 A9C  plan-1  CBJ  0.020
 A9C  plan-1  CBE  0.020
 A9C  plan-1  H16  0.020
 A9C  plan-1  H17  0.020
 A9C  plan-1  H18  0.020
 A9C  plan-1  H19  0.020
 A9C  plan-2  CAX  0.020
 A9C  plan-2  CBG  0.020
 A9C  plan-2  CAP  0.020
 A9C  plan-2  CAJ  0.020
 A9C  plan-2  CAI  0.020
 A9C  plan-2  CAK  0.020
 A9C  plan-2  CBI  0.020
 A9C  plan-2  CAY  0.020
 A9C  plan-2  H23  0.020
 A9C  plan-2  H24  0.020
 A9C  plan-2  H25  0.020
 A9C  plan-2  H26  0.020
 A9C  plan-3  CBJ  0.020
 A9C  plan-3  CBE  0.020
 A9C  plan-3  OAF  0.020
 A9C  plan-3  NBB  0.020
 A9C  plan-3  CAX  0.020
 A9C  plan-3  H20  0.020
 A9C  plan-4  CBL  0.020
 A9C  plan-4  NBC  0.020
 A9C  plan-4  CBF  0.020
 A9C  plan-4  OAG  0.020
 A9C  plan-4  CBK  0.020
 A9C  plan-4  H37  0.020
 A9C  plan-5  CBF  0.020
 A9C  plan-5  CBK  0.020
 A9C  plan-5  CAH  0.020
 A9C  plan-5  CBA  0.020
 A9C  plan-5  CBP  0.020
 A9C  plan-5  H39  0.020

