# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 20:34:43 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: N-{[3-({[(1R,2S)-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
 A9F  A9F  N-{[3-({[(1R,2S)-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 GRAND
;

data_comp_A9F
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
 A9F  CAV  C  CH2   0  -0.285  -4.9895   2.5349   2.6985
 A9F  CAT  C  CH2   0  -0.283  -6.1181   3.2514   1.9816
 A9F  NBN  N  NT    0  -0.411  -5.5984   4.1103   0.9364
 A9F  CAA  C  CH3   0  -0.518  -6.6504   4.8440   0.2726
 A9F  CAU  C  CH2   0  -0.282  -4.8143   3.3342  -0.0029
 A9F  CAW  C  CH2   0  -0.285  -3.6921   2.6052   0.7083
 A9F  NBO  N  NT    0  -0.412  -4.2193   1.7513   1.7534
 A9F  CAZ  C  CH2   0  -0.326  -3.1857   0.9642   2.3842
 A9F  CBH  C  CR6   0   0.100  -2.6567  -0.1069   1.4658
 A9F  CAM  C  CR16  0  -0.302  -1.2928  -0.3359   1.3390
 A9F  CAO  C  CR16  0  -0.258  -0.8163  -1.3497   0.5201
 A9F  CAL  C  CR16  0  -0.270  -3.5392  -0.9176   0.7526
 A9F  CAN  C  CR16  0  -0.260  -3.0695  -1.9445  -0.0466
 A9F  CBJ  C  CR6   0  -0.058  -1.6995  -2.1616  -0.1828
 A9F  CBE  C  C     0   0.511  -1.2174  -3.3066  -1.0114
 A9F  OAF  O  O     0  -0.487  -1.8136  -4.3751  -1.0247
 A9F  NBB  N  NH1   0  -0.665  -0.0901  -3.0748  -1.7062
 A9F  CAX  C  CH2   0  -0.318   0.6142  -4.0892  -2.4531
 A9F  CBG  C  CR6   0   0.102   2.1104  -3.9267  -2.3397
 A9F  CAP  C  CR16  0  -0.353   2.6904  -3.4181  -1.1820
 A9F  CAJ  C  CR16  0  -0.321   2.9314  -4.3026  -3.3969
 A9F  CAI  C  CR16  0  -0.228   4.3094  -4.1727  -3.2910
 A9F  CAK  C  CR16  0  -0.313   4.8756  -3.6417  -2.1414
 A9F  CBI  C  CR6   0   0.063   4.0667  -3.2536  -1.0775
 A9F  CAY  C  CH2   0  -0.162   4.6920  -2.6656   0.1594
 A9F  OBD  O  O2    0  -0.507   3.7494  -1.8632   0.8220
 A9F  CBM  C  CH1   0   0.026   4.2690  -0.9187   1.7337
 A9F  CAS  C  CH2   0  -0.482   4.5860  -1.5134   3.1019
 A9F  CAQ  C  CH2   0  -0.446   3.2451  -1.5528   3.8694
 A9F  CAR  C  CH2   0  -0.453   2.2460  -0.7449   3.0227
 A9F  CBL  C  CH1   0  -0.086   3.1226   0.0442   2.0443
 A9F  NBC  N  NH1   0  -0.686   2.4531   0.4795   0.8420
 A9F  CBF  C  C     0   0.592   1.8492   1.6667   0.7113
 A9F  OAG  O  O     0  -0.473   1.8088   2.5078   1.5941
 A9F  CBK  C  C     0  -0.145   1.2121   1.9274  -0.6331
 A9F  CAH  C  CSP   0   0.043   1.1227   0.8192  -1.5228
 A9F  NAE  N  NS    0  -0.265   1.0800  -0.1495  -2.1475
 A9F  CBA  C  C1    0  -0.051   0.7554   3.1586  -0.9063
 A9F  CBP  C  CT    0  -0.178   0.1176   3.7537  -2.1215
 A9F  CAC  C  CH3   0  -0.670   0.0143   2.8385  -3.3360
 A9F  CAD  C  CH3   0  -0.643  -1.2902   4.2027  -1.6987
 A9F  CAB  C  CH3   0  -0.638   0.9560   4.9903  -2.4840
 A9F  H1   H  HCH2  0   0.191  -4.3644   3.2760   3.2250
 A9F  H2   H  HCH2  0   0.237  -5.4126   1.8704   3.4554
 A9F  H3   H  HCH2  0   0.188  -6.8195   2.4998   1.5785
 A9F  H4   H  HCH2  0   0.235  -6.6748   3.8581   2.7000
 A9F  H6   H  HCH3  0   0.232  -7.2121   5.4331   0.9991
 A9F  H7   H  HCH3  0   0.232  -6.2230   5.5322  -0.4587
 A9F  H8   H  HCH3  0   0.190  -7.3658   4.1942  -0.2556
 A9F  H9   H  HCH2  0   0.189  -5.4361   2.5976  -0.5412
 A9F  H10  H  HCH2  0   0.235  -4.3875   4.0045  -0.7536
 A9F  H11  H  HCH2  0   0.236  -3.1474   1.9948  -0.0155
 A9F  H12  H  HCH2  0   0.193  -2.9759   3.3403   1.1159
 A9F  H14  H  HCH2  0   0.214  -2.3477   1.5801   2.7515
 A9F  H15  H  HCH2  0   0.256  -3.6160   0.4800   3.2669
 A9F  H16  H  HCR6  0   0.250  -0.5938   0.2762   1.8974
 A9F  H17  H  HCR6  0   0.233   0.2505  -1.5224   0.4578
 A9F  H18  H  HCR6  0   0.251  -4.6037  -0.7369   0.8302
 A9F  H19  H  HCR6  0   0.258  -3.7704  -2.5751  -0.5785
 A9F  H20  H  HNH1  0   0.424   0.2338  -2.1218  -1.8104
 A9F  H21  H  HCH2  0   0.269   0.3153  -5.0644  -2.0654
 A9F  H22  H  HCH2  0   0.256   0.3228  -4.0726  -3.5077
 A9F  H23  H  HCR6  0   0.249   2.0559  -3.1381  -0.3520
 A9F  H24  H  HCR6  0   0.251   2.4946  -4.6900  -4.3096
 A9F  H25  H  HCR6  0   0.256   4.9428  -4.4641  -4.1189
 A9F  H26  H  HCR6  0   0.251   5.9499  -3.5129  -2.0791
 A9F  H27  H  HCH2  0   0.231   5.0533  -3.4720   0.8118
 A9F  H28  H  HCH2  0   0.223   5.5745  -2.0788  -0.1273
 A9F  H29  H  HCH1  0   0.243   5.1312  -0.4049   1.2893
 A9F  H30  H  HCH2  0   0.254   5.0628  -2.4917   3.0253
 A9F  H31  H  HCH2  0   0.244   5.2981  -0.8586   3.6072
 A9F  H32  H  HCH2  0   0.240   2.8937  -2.5742   4.0117
 A9F  H33  H  HCH2  0   0.238   3.3622  -1.1210   4.8632
 A9F  H34  H  HCH2  0   0.234   1.5885  -1.4144   2.4646
 A9F  H35  H  HCH2  0   0.246   1.6102  -0.0896   3.6176
 A9F  H36  H  HCH1  0   0.274   3.5419   0.9168   2.5492
 A9F  H37  H  HNH1  0   0.407   2.4755  -0.1707   0.0705
 A9F  H39  H  H     0   0.291   0.8720   3.8671  -0.0905
 A9F  H41  H  HCH3  0   0.241  -0.6354   1.9822  -3.1563
 A9F  H42  H  HCH3  0   0.251  -0.4189   3.3996  -4.1650
 A9F  H43  H  HCH3  0   0.240   0.9889   2.4754  -3.6634
 A9F  H44  H  HCH3  0   0.240  -1.2652   4.8680  -0.8345
 A9F  H45  H  HCH3  0   0.245  -1.7707   4.7350  -2.5209
 A9F  H46  H  HCH3  0   0.243  -1.9131   3.3440  -1.4467
 A9F  H47  H  HCH3  0   0.242   1.9741   4.7128  -2.7601
 A9F  H48  H  HCH3  0   0.243   0.5048   5.5043  -3.3344
 A9F  H49  H  HCH3  0   0.238   1.0097   5.6983  -1.6553

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
 A9F  CAQ  CAS  single    1.546  0.020  1.546
 A9F  CAQ  CAR  single    1.539  0.020  1.539
 A9F  CAS  CBM  single    1.525  0.020  1.525
 A9F  CAR  CBL  single    1.532  0.020  1.532
 A9F  CBM  CBL  single    1.529  0.020  1.529
 A9F  CBM  OBD  single    1.412  0.020  1.412
 A9F  CBL  NBC  single    1.443  0.020  1.443
 A9F  OBD  CAY  single    1.404  0.020  1.404
 A9F  CAY  CBI  single    1.506  0.020  1.506
 A9F  CAK  CBI  aromatic  1.392  0.020  1.392
 A9F  CAK  CAI  aromatic  1.387  0.020  1.387
 A9F  NBC  CBF  single    1.338  0.020  1.338
 A9F  CBI  CAP  aromatic  1.390  0.020  1.390
 A9F  CAI  CAJ  aromatic  1.388  0.020  1.388
 A9F  CBF  OAG  double    1.220  0.020  1.220
 A9F  CBF  CBK  single    1.510  0.020  1.510
 A9F  CAP  CBG  aromatic  1.391  0.020  1.391
 A9F  CAJ  CBG  aromatic  1.390  0.020  1.390
 A9F  NAE  CAH  triple    1.153  0.020  1.153
 A9F  CAH  CBK  single    1.424  0.020  1.424
 A9F  CBK  CBA  double    1.341  0.020  1.341
 A9F  CBG  CAX  single    1.509  0.020  1.509
 A9F  CBA  CBP  single    1.496  0.020  1.496
 A9F  CAX  NBB  single    1.443  0.020  1.443
 A9F  NBB  CBE  single    1.344  0.020  1.344
 A9F  CBP  CAD  single    1.537  0.020  1.537
 A9F  CBP  CAB  single    1.537  0.020  1.537
 A9F  CBP  CAC  single    1.524  0.020  1.524
 A9F  OAF  CBE  double    1.224  0.020  1.224
 A9F  CBE  CBJ  single    1.493  0.020  1.493
 A9F  CBJ  CAN  aromatic  1.394  0.020  1.394
 A9F  CBJ  CAO  aromatic  1.390  0.020  1.390
 A9F  CAN  CAL  aromatic  1.383  0.020  1.383
 A9F  CAO  CAM  aromatic  1.388  0.020  1.388
 A9F  CAL  CBH  aromatic  1.395  0.020  1.395
 A9F  CAM  CBH  aromatic  1.389  0.020  1.389
 A9F  CBH  CAZ  single    1.507  0.020  1.507
 A9F  CAZ  NBO  single    1.444  0.020  1.444
 A9F  NBO  CAV  single    1.449  0.020  1.449
 A9F  NBO  CAW  single    1.449  0.020  1.449
 A9F  CAV  CAT  single    1.517  0.020  1.517
 A9F  CAW  CAU  single    1.515  0.020  1.515
 A9F  CAT  NBN  single    1.449  0.020  1.449
 A9F  CAU  NBN  single    1.449  0.020  1.449
 A9F  NBN  CAA  single    1.444  0.020  1.444
 A9F  CAV  H1   single    0.970  0.020  1.090
 A9F  CAV  H2   single    0.970  0.020  1.090
 A9F  CAT  H3   single    0.970  0.020  1.090
 A9F  CAT  H4   single    0.970  0.020  1.090
 A9F  CAA  H6   single    0.970  0.020  1.090
 A9F  CAA  H7   single    0.970  0.020  1.090
 A9F  CAA  H8   single    0.970  0.020  1.090
 A9F  CAU  H9   single    0.970  0.020  1.090
 A9F  CAU  H10  single    0.970  0.020  1.090
 A9F  CAW  H11  single    0.970  0.020  1.090
 A9F  CAW  H12  single    0.970  0.020  1.090
 A9F  CAZ  H14  single    0.970  0.020  1.090
 A9F  CAZ  H15  single    0.970  0.020  1.090
 A9F  CAM  H16  single    0.930  0.020  1.080
 A9F  CAO  H17  single    0.930  0.020  1.080
 A9F  CAL  H18  single    0.930  0.020  1.080
 A9F  CAN  H19  single    0.930  0.020  1.080
 A9F  NBB  H20  single    0.860  0.020  1.020
 A9F  CAX  H21  single    0.970  0.020  1.090
 A9F  CAX  H22  single    0.970  0.020  1.090
 A9F  CAP  H23  single    0.930  0.020  1.080
 A9F  CAJ  H24  single    0.930  0.020  1.080
 A9F  CAI  H25  single    0.930  0.020  1.080
 A9F  CAK  H26  single    0.930  0.020  1.080
 A9F  CAY  H27  single    0.970  0.020  1.090
 A9F  CAY  H28  single    0.970  0.020  1.090
 A9F  CBM  H29  single    0.970  0.020  1.090
 A9F  CAS  H30  single    0.970  0.020  1.090
 A9F  CAS  H31  single    0.970  0.020  1.090
 A9F  CAQ  H32  single    0.970  0.020  1.090
 A9F  CAQ  H33  single    0.970  0.020  1.090
 A9F  CAR  H34  single    0.970  0.020  1.090
 A9F  CAR  H35  single    0.970  0.020  1.090
 A9F  CBL  H36  single    0.970  0.020  1.090
 A9F  NBC  H37  single    0.860  0.020  1.020
 A9F  CBA  H39  single    0.930  0.020  1.080
 A9F  CAC  H41  single    0.970  0.020  1.090
 A9F  CAC  H42  single    0.970  0.020  1.090
 A9F  CAC  H43  single    0.970  0.020  1.090
 A9F  CAD  H44  single    0.970  0.020  1.090
 A9F  CAD  H45  single    0.970  0.020  1.090
 A9F  CAD  H46  single    0.970  0.020  1.090
 A9F  CAB  H47  single    0.970  0.020  1.090
 A9F  CAB  H48  single    0.970  0.020  1.090
 A9F  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
 A9F  H2   CAV  H1   107.30  3.000
 A9F  H2   CAV  NBO  109.20  3.000
 A9F  H1   CAV  NBO  111.92  3.000
 A9F  H2   CAV  CAT  109.06  3.000
 A9F  H1   CAV  CAT  109.25  3.000
 A9F  NBO  CAV  CAT  110.04  3.000
 A9F  H4   CAT  H3   107.12  3.000
 A9F  H4   CAT  NBN  109.13  3.000
 A9F  H3   CAT  NBN  111.58  3.000
 A9F  H4   CAT  CAV  109.31  3.000
 A9F  H3   CAT  CAV  108.88  3.000
 A9F  NBN  CAT  CAV  110.73  3.000
 A9F  CAU  NBN  CAA  111.61  3.000
 A9F  CAA  NBN  CAT  111.80  3.000
 A9F  CAU  NBN  CAT  110.13  3.000
 A9F  H8   CAA  H7   107.76  3.000
 A9F  H8   CAA  H6   107.67  3.000
 A9F  H7   CAA  H6   107.90  3.000
 A9F  H8   CAA  NBN  113.19  3.000
 A9F  H7   CAA  NBN  110.07  3.000
 A9F  H6   CAA  NBN  110.08  3.000
 A9F  H10  CAU  H9   107.11  3.000
 A9F  H10  CAU  CAW  109.15  3.000
 A9F  H9   CAU  CAW  108.96  3.000
 A9F  H10  CAU  NBN  109.15  3.000
 A9F  H9   CAU  NBN  111.64  3.000
 A9F  CAW  CAU  NBN  110.74  3.000
 A9F  H12  CAW  H11  107.04  3.000
 A9F  H12  CAW  NBO  111.23  3.000
 A9F  H11  CAW  NBO  109.28  3.000
 A9F  H12  CAW  CAU  109.47  3.000
 A9F  H11  CAW  CAU  109.10  3.000
 A9F  NBO  CAW  CAU  110.65  3.000
 A9F  CAZ  NBO  CAW  112.08  3.000
 A9F  CAW  NBO  CAV  110.19  3.000
 A9F  CAZ  NBO  CAV  112.97  3.000
 A9F  H15  CAZ  H14  106.09  3.000
 A9F  H15  CAZ  CBH  108.36  3.000
 A9F  H14  CAZ  CBH  109.46  3.000
 A9F  H15  CAZ  NBO  108.17  3.000
 A9F  H14  CAZ  NBO  112.64  3.000
 A9F  CBH  CAZ  NBO  111.86  3.000
 A9F  CAL  CBH  CAM  118.61  3.000
 A9F  CAM  CBH  CAZ  121.17  3.000
 A9F  CAL  CBH  CAZ  120.19  3.000
 A9F  H16  CAM  CAO  119.68  3.000
 A9F  H16  CAM  CBH  119.54  3.000
 A9F  CAO  CAM  CBH  120.77  3.000
 A9F  H17  CAO  CBJ  120.25  3.000
 A9F  H17  CAO  CAM  119.27  3.000
 A9F  CBJ  CAO  CAM  120.45  3.000
 A9F  H18  CAL  CAN  119.94  3.000
 A9F  H18  CAL  CBH  119.25  3.000
 A9F  CAN  CAL  CBH  120.81  3.000
 A9F  H19  CAN  CBJ  119.85  3.000
 A9F  H19  CAN  CAL  119.77  3.000
 A9F  CBJ  CAN  CAL  120.38  3.000
 A9F  CBE  CBJ  CAN  119.40  3.000
 A9F  CAN  CBJ  CAO  118.95  3.000
 A9F  CBE  CBJ  CAO  121.54  3.000
 A9F  NBB  CBE  OAF  123.61  3.000
 A9F  OAF  CBE  CBJ  121.21  3.000
 A9F  NBB  CBE  CBJ  115.17  3.000
 A9F  H20  NBB  CAX  116.90  3.000
 A9F  H20  NBB  CBE  118.94  3.000
 A9F  CAX  NBB  CBE  123.75  3.000
 A9F  H22  CAX  H21  106.44  3.000
 A9F  H22  CAX  CBG  109.56  3.000
 A9F  H21  CAX  CBG  109.94  3.000
 A9F  H22  CAX  NBB  110.99  3.000
 A9F  H21  CAX  NBB  108.10  3.000
 A9F  CBG  CAX  NBB  111.67  3.000
 A9F  CAJ  CBG  CAP  119.04  3.000
 A9F  CAJ  CBG  CAX  119.95  3.000
 A9F  CAP  CBG  CAX  121.01  3.000
 A9F  H23  CAP  CBI  119.51  3.000
 A9F  H23  CAP  CBG  119.25  3.000
 A9F  CBI  CAP  CBG  121.24  3.000
 A9F  H24  CAJ  CAI  119.87  3.000
 A9F  H24  CAJ  CBG  119.94  3.000
 A9F  CAI  CAJ  CBG  120.19  3.000
 A9F  H25  CAI  CAK  119.87  3.000
 A9F  H25  CAI  CAJ  119.83  3.000
 A9F  CAK  CAI  CAJ  120.28  3.000
 A9F  H26  CAK  CBI  119.93  3.000
 A9F  H26  CAK  CAI  119.85  3.000
 A9F  CBI  CAK  CAI  120.20  3.000
 A9F  CAY  CBI  CAK  119.71  3.000
 A9F  CAK  CBI  CAP  119.02  3.000
 A9F  CAY  CBI  CAP  121.27  3.000
 A9F  H28  CAY  H27  106.45  3.000
 A9F  H28  CAY  OBD  110.94  3.000
 A9F  H27  CAY  OBD  111.10  3.000
 A9F  H28  CAY  CBI  109.15  3.000
 A9F  H27  CAY  CBI  109.75  3.000
 A9F  OBD  CAY  CBI  109.40  3.000
 A9F  CBM  OBD  CAY  116.11  3.000
 A9F  H29  CBM  CBL  112.11  3.000
 A9F  H29  CBM  CAS  112.48  3.000
 A9F  CBL  CBM  CAS  102.66  3.000
 A9F  H29  CBM  OBD  109.93  3.000
 A9F  CBL  CBM  OBD  106.05  3.000
 A9F  CAS  CBM  OBD  113.26  3.000
 A9F  H31  CAS  H30  106.58  3.000
 A9F  H31  CAS  CAQ  110.58  3.000
 A9F  H30  CAS  CAQ  113.03  3.000
 A9F  H31  CAS  CBM  108.48  3.000
 A9F  H30  CAS  CBM  112.18  3.000
 A9F  CAQ  CAS  CBM  105.97  3.000
 A9F  H33  CAQ  H32  106.68  3.000
 A9F  H33  CAQ  CAR  111.31  3.000
 A9F  H32  CAQ  CAR  110.77  3.000
 A9F  H33  CAQ  CAS  110.46  3.000
 A9F  H32  CAQ  CAS  111.63  3.000
 A9F  CAR  CAQ  CAS  106.06  3.000
 A9F  H35  CAR  H34  107.24  3.000
 A9F  H35  CAR  CBL  111.88  3.000
 A9F  H34  CAR  CBL  109.50  3.000
 A9F  H35  CAR  CAQ  113.21  3.000
 A9F  H34  CAR  CAQ  110.51  3.000
 A9F  CBL  CAR  CAQ  104.50  3.000
 A9F  H36  CBL  NBC  108.80  3.000
 A9F  H36  CBL  CAR  109.63  3.000
 A9F  NBC  CBL  CAR  114.95  3.000
 A9F  H36  CBL  CBM  108.02  3.000
 A9F  NBC  CBL  CBM  111.62  3.000
 A9F  CAR  CBL  CBM  103.55  3.000
 A9F  H37  NBC  CBF  120.46  3.000
 A9F  H37  NBC  CBL  115.60  3.000
 A9F  CBF  NBC  CBL  123.93  3.000
 A9F  CBK  CBF  OAG  120.74  3.000
 A9F  CBK  CBF  NBC  115.49  3.000
 A9F  OAG  CBF  NBC  123.77  3.000
 A9F  CBA  CBK  CAH  124.45  3.000
 A9F  CBA  CBK  CBF  118.91  3.000
 A9F  CAH  CBK  CBF  116.63  3.000
 A9F  NAE  CAH  CBK  180.00  3.000
 A9F  H39  CBA  CBP  113.34  3.000
 A9F  H39  CBA  CBK  114.14  3.000
 A9F  CBP  CBA  CBK  132.52  3.000
 A9F  CAB  CBP  CAD  109.23  3.000
 A9F  CAB  CBP  CAC  109.39  3.000
 A9F  CAD  CBP  CAC  109.42  3.000
 A9F  CAC  CBP  CBA  115.93  3.000
 A9F  CAB  CBP  CBA  106.21  3.000
 A9F  CAD  CBP  CBA  106.46  3.000
 A9F  H43  CAC  H42  107.34  3.000
 A9F  H43  CAC  H41  108.71  3.000
 A9F  H42  CAC  H41  107.02  3.000
 A9F  H43  CAC  CBP  112.25  3.000
 A9F  H42  CAC  CBP  108.88  3.000
 A9F  H41  CAC  CBP  112.38  3.000
 A9F  H46  CAD  H45  107.87  3.000
 A9F  H46  CAD  H44  108.08  3.000
 A9F  H45  CAD  H44  108.03  3.000
 A9F  H46  CAD  CBP  110.90  3.000
 A9F  H45  CAD  CBP  109.79  3.000
 A9F  H44  CAD  CBP  112.03  3.000
 A9F  H49  CAB  H48  107.85  3.000
 A9F  H49  CAB  H47  108.14  3.000
 A9F  H48  CAB  H47  107.97  3.000
 A9F  H49  CAB  CBP  111.69  3.000
 A9F  H48  CAB  CBP  109.70  3.000
 A9F  H47  CAB  CBP  111.35  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
 A9F  CONST_01  CBJ  CAN  CAL  CBH     0.00   0.0  0
 A9F  CONST_02  CBJ  CAO  CAM  CBH     0.00   0.0  0
 A9F  CONST_03  CAN  CBJ  CAO  CAM     0.00   0.0  0
 A9F  CONST_04  CAN  CAL  CBH  CAM     0.00   0.0  0
 A9F  CONST_05  CAL  CAN  CBJ  CAO     0.00   0.0  0
 A9F  CONST_06  CAL  CBH  CAM  CAO     0.00   0.0  0
 A9F  CONST_07  CAK  CBI  CAP  CBG     0.00   0.0  0
 A9F  CONST_08  CAK  CAI  CAJ  CBG     0.00   0.0  0
 A9F  CONST_09  CAI  CAK  CBI  CAP     0.00   0.0  0
 A9F  CONST_10  CAI  CAJ  CBG  CAP     0.00   0.0  0
 A9F  CONST_11  CBI  CAK  CAI  CAJ     0.00   0.0  0
 A9F  CONST_12  CBI  CAP  CBG  CAJ     0.00   0.0  0
 A9F  CONST_13  CAN  CAL  CBH  CAZ   180.00   0.0  0
 A9F  CONST_14  CAO  CAM  CBH  CAZ   180.00   0.0  0
 A9F  CONST_15  CBE  CBJ  CAO  CAM   180.00   0.0  0
 A9F  CONST_16  CBE  CBJ  CAN  CAL   180.00   0.0  0
 A9F  CONST_17  CBI  CAP  CBG  CAX   180.00   0.0  0
 A9F  CONST_18  CAI  CAJ  CBG  CAX   180.00   0.0  0
 A9F  CONST_19  CAY  CBI  CAP  CBG   180.00   0.0  0
 A9F  CONST_20  CAY  CBI  CAK  CAI   180.00   0.0  0
 A9F  CONST_21  H19  CAN  CAL  CBH   180.00   0.0  0
 A9F  CONST_22  H17  CAO  CAM  CBH   180.00   0.0  0
 A9F  CONST_23  H18  CAL  CBH  CAM   180.00   0.0  0
 A9F  CONST_24  H16  CAM  CBH  CAL   180.00   0.0  0
 A9F  CONST_25  H25  CAI  CAJ  CBG   180.00   0.0  0
 A9F  CONST_26  H26  CAK  CBI  CAP   180.00   0.0  0
 A9F  CONST_27  H24  CAJ  CBG  CAP   180.00   0.0  0
 A9F  CONST_28  H23  CAP  CBG  CAJ   180.00   0.0  0
 A9F  CONST_29  CAX  NBB  CBE  CBJ   180.00   0.0  0
 A9F  CONST_30  OAG  CBF  NBC  CBL     0.00   0.0  0
 A9F  CONST_31  CBK  CBF  NBC  CBL   180.00   0.0  0
 A9F  CONST_32  H20  NBB  CBE  CBJ     0.00   0.0  0
 A9F  CONST_33  CAX  NBB  CBE  OAF     0.00   0.0  0
 A9F  CONST_34  H37  NBC  CBF  OAG   180.00   0.0  0
 A9F  Var_01    CAU  CAW  NBO  CAV   -57.70  30.0  1
 A9F  Var_02    CAU  NBN  CAT  CAV    57.55  30.0  1
 A9F  Var_03    CAW  NBO  CAV  CAT    58.03  30.0  1
 A9F  Var_04    CAW  CAU  NBN  CAT   -56.87  30.0  1
 A9F  Var_05    NBO  CAV  CAT  NBN   -58.29  30.0  1
 A9F  Var_06    NBO  CAW  CAU  NBN    57.23  30.0  1
 A9F  Var_07    CAR  CAQ  CAS  CBM   -10.16  30.0  1
 A9F  Var_08    CBL  CAR  CAQ  CAS   -15.69  30.0  1
 A9F  Var_09    CBH  CAZ  NBO  CAV   164.40  30.0  1
 A9F  Var_10    CAL  CBH  CAZ  NBO   -47.04  30.0  2
 A9F  Var_11    NBB  CBE  CBJ  CAO   -39.57  30.0  2
 A9F  Var_12    CAP  CBG  CAX  NBB    32.15  30.0  2
 A9F  Var_13    OBD  CAY  CBI  CAP   -24.42  30.0  2
 A9F  Var_14    H6   CAA  NBN  CAT    57.20  30.0  3
 A9F  Var_15    CBG  CAX  NBB  CBE  -141.64  30.0  1
 A9F  Var_16    CBP  CBA  CBK  CBF   178.24   0.0  2
 A9F  Var_17    CAH  CBK  CBF  NBC    10.27  30.0  2
 A9F  Var_18    CAD  CBP  CBA  CBK   118.06  30.0  3
 A9F  Var_19    H44  CAD  CBP  CBA    54.45  30.0  3
 A9F  Var_20    H47  CAB  CBP  CBA    63.78  30.0  3
 A9F  Var_21    H41  CAC  CBP  CBA    64.43  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
 A9F  chir_01  CBM  CAS  CBL  OBD  positiv
 A9F  chir_02  CBL  NBC  CAR  CBM  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
 A9F  plan-1  CAZ  0.020
 A9F  plan-1  CBH  0.020
 A9F  plan-1  CAM  0.020
 A9F  plan-1  CAO  0.020
 A9F  plan-1  CAL  0.020
 A9F  plan-1  CAN  0.020
 A9F  plan-1  CBJ  0.020
 A9F  plan-1  CBE  0.020
 A9F  plan-1  H16  0.020
 A9F  plan-1  H17  0.020
 A9F  plan-1  H18  0.020
 A9F  plan-1  H19  0.020
 A9F  plan-2  CAX  0.020
 A9F  plan-2  CBG  0.020
 A9F  plan-2  CAP  0.020
 A9F  plan-2  CAJ  0.020
 A9F  plan-2  CAI  0.020
 A9F  plan-2  CAK  0.020
 A9F  plan-2  CBI  0.020
 A9F  plan-2  CAY  0.020
 A9F  plan-2  H23  0.020
 A9F  plan-2  H24  0.020
 A9F  plan-2  H25  0.020
 A9F  plan-2  H26  0.020
 A9F  plan-3  CBJ  0.020
 A9F  plan-3  CBE  0.020
 A9F  plan-3  OAF  0.020
 A9F  plan-3  NBB  0.020
 A9F  plan-3  CAX  0.020
 A9F  plan-3  H20  0.020
 A9F  plan-4  CBL  0.020
 A9F  plan-4  NBC  0.020
 A9F  plan-4  CBF  0.020
 A9F  plan-4  OAG  0.020
 A9F  plan-4  CBK  0.020
 A9F  plan-4  H37  0.020
 A9F  plan-5  CBF  0.020
 A9F  plan-5  CBK  0.020
 A9F  plan-5  CAH  0.020
 A9F  plan-5  CBA  0.020
 A9F  plan-5  CBP  0.020
 A9F  plan-5  H39  0.020

