# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 10:43:54 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (1-{4-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]butyl}-1H-1,2,3-triazol-4-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4)CCCCn5cc(CO)nn5)c13
#
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
 H34  H34  (1-{4-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]butyl}-1H-1,2,3-triazol-4-yl)methanol  ligand  56  30  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H34
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
 H34  CAN   C   CH2   0  -0.465  -1.1534   3.1867  -0.9413
 H34  CBC   C   CH1   0  -0.392  -2.6542   2.9303  -0.7551
 H34  CAP   C   CH2   0  -0.422  -3.1756   3.8868   0.3096
 H34  CAY   C   CR6   0   0.041  -2.8994   1.4875  -0.3734
 H34  CAV   C   CR6   0   0.359  -2.8752   0.4890  -1.3450
 H34  NAA   N   NH2   0  -0.859  -2.6353   0.7699  -2.6516
 H34  CBA   C   CR66  0   0.050  -3.0578  -0.8686  -0.9310
 H34  CAF   C   CR16  0  -0.321  -3.0296  -1.9665  -1.8179
 H34  CAE   C   CR16  0  -0.219  -3.2054  -3.2490  -1.3737
 H34  CAU   C   CR6   0  -0.053  -3.4146  -3.4715  -0.0017
 H34  CL1   CL  CL    0  -0.128  -3.6365  -5.1002   0.5488
 H34  CAG   C   CR16  0  -0.266  -3.4415  -2.4421   0.8941
 H34  CAZ   C   CR66  0   0.159  -3.2594  -1.1115   0.4469
 H34  NAS   N   N     0  -0.502  -3.2813  -0.1330   1.3714
 H34  CAX   C   CR6   0   0.163  -3.1054   1.1080   0.9700
 H34  CAO   C   CH2   0  -0.489  -3.1724   2.1466   2.0600
 H34  CBB   C   CH1   0  -0.316  -2.5631   3.4833   1.6420
 H34  CAD   C   C1    0  -0.255  -1.0700   3.3512   1.5264
 H34  CAT   C   C     0   0.121  -0.4215   3.1993   0.3722
 H34  CAL   C   CH2   0  -0.498   1.0629   2.9755   0.3148
 H34  CAJ   C   CH2   0  -0.423   1.4054   1.4999   0.0967
 H34  CAK   C   CH2   0  -0.434   2.8998   1.2637  -0.0727
 H34  CAM   C   CH2   0  -0.290   3.2006  -0.2129  -0.2850
 H34  NBD   N   NR5   0  -0.250   4.6180  -0.4683  -0.4575
 H34  CAH   C   CR15  0  -0.079   5.5284  -0.7802   0.4830
 H34  NAR   N   N     0  -0.109   5.1862  -0.3316  -1.6379
 H34  NAQ   N   N     0  -0.326   6.4500  -0.5562  -1.5005
 H34  CAW   C   CR5   0   0.110   6.7116  -0.8367  -0.2074
 H34  CAI   C   CH2   0  -0.203   8.0805  -1.1483   0.2899
 H34  OAB   O   OH1   0  -0.666   7.9752  -1.5161   1.6416
 H34  HAN1  H   HCH2  0   0.242  -0.7130   2.4362  -1.6043
 H34  HAN2  H   HCH2  0   0.250  -1.0033   4.1470  -1.4490
 H34  HBC   H   HCH1  0   0.249  -3.1689   3.1549  -1.6957
 H34  HAP1  H   HCH2  0   0.241  -2.8985   4.9103   0.0445
 H34  HAP2  H   HCH2  0   0.241  -4.2668   3.8511   0.3650
 H34  HBB   H   HCH1  0   0.245  -2.8004   4.2264   2.4086
 H34  HAA1  H   HNH2  0   0.402  -2.7098   1.7238  -2.9617
 H34  HAA2  H   HNH2  0   0.400  -2.9180   0.1100  -3.3552
 H34  HAF   H   HCR6  0   0.256  -2.8618  -1.8243  -2.8771
 H34  HAE   H   HCR6  0   0.281  -3.1798  -4.0786  -2.0660
 H34  HAG   H   HCR6  0   0.275  -3.5964  -2.6140   1.9510
 H34  HAO1  H   HCH2  0   0.259  -4.2238   2.2920   2.3329
 H34  HAO2  H   HCH2  0   0.251  -2.6791   1.7501   2.9502
 H34  HAD   H   H     0   0.227  -0.5059   3.3327   2.4558
 H34  HAL1  H   HCH2  0   0.228   1.4939   3.5667  -0.5015
 H34  HAL2  H   HCH2  0   0.234   1.5343   3.3219   1.2383
 H34  HAJ1  H   HCH2  0   0.229   1.0312   0.9213   0.9460
 H34  HAJ2  H   HCH2  0   0.226   0.8758   1.1248  -0.7846
 H34  HAK1  H   HCH2  0   0.237   3.2725   1.8345  -0.9273
 H34  HAK2  H   HCH2  0   0.236   3.4391   1.6212   0.8095
 H34  HAM1  H   HCH2  0   0.268   2.8642  -0.8031   0.5670
 H34  HAM2  H   HCH2  0   0.272   2.6884  -0.5905  -1.1698
 H34  HAH   H   HCR5  0   0.304   5.2690  -0.9348   1.5159
 H34  HAI1  H   HCH2  0   0.222   8.5135  -1.9478  -0.3247
 H34  HAI2  H   HCH2  0   0.223   8.7257  -0.2708   0.1537
 H34  HAB   H   HOH1  0   0.464   8.8590  -1.6967   1.9735

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
 H34  CAN  CBC   single    1.534  0.020  1.534
 H34  CAN  CAT   single    1.504  0.020  1.504
 H34  CBC  CAP   single    1.523  0.020  1.523
 H34  CBC  CAY   single    1.512  0.020  1.512
 H34  CAP  CBB   single    1.521  0.020  1.521
 H34  CAY  CAV   aromatic  1.393  0.020  1.393
 H34  CAY  CAX   aromatic  1.411  0.020  1.411
 H34  CAV  NAA   single    1.358  0.020  1.358
 H34  CAV  CBA   aromatic  1.431  0.020  1.431
 H34  CBA  CAF   aromatic  1.412  0.020  1.412
 H34  CBA  CAZ   aromatic  1.414  0.020  1.414
 H34  CAF  CAE   aromatic  1.369  0.020  1.369
 H34  CAE  CAU   aromatic  1.406  0.020  1.406
 H34  CAU  CL1   single    1.733  0.020  1.733
 H34  CAU  CAG   aromatic  1.365  0.020  1.365
 H34  CAG  CAZ   aromatic  1.415  0.020  1.415
 H34  CAZ  NAS   aromatic  1.346  0.020  1.346
 H34  NAS  CAX   aromatic  1.316  0.020  1.316
 H34  CAX  CAO   single    1.507  0.020  1.507
 H34  CAO  CBB   single    1.527  0.020  1.527
 H34  CBB  CAD   single    1.503  0.020  1.503
 H34  CAD  CAT   double    1.333  0.020  1.333
 H34  CAT  CAL   single    1.502  0.020  1.502
 H34  CAL  CAJ   single    1.530  0.020  1.530
 H34  CAJ  CAK   single    1.522  0.020  1.522
 H34  CAK  CAM   single    1.522  0.020  1.522
 H34  CAM  NBD   single    1.451  0.020  1.451
 H34  NBD  CAH   aromatic  1.346  0.020  1.346
 H34  NBD  NAR   aromatic  1.317  0.020  1.317
 H34  CAH  CAW   aromatic  1.371  0.020  1.371
 H34  NAR  NAQ   aromatic  1.291  0.020  1.291
 H34  NAQ  CAW   aromatic  1.349  0.020  1.349
 H34  CAW  CAI   single    1.489  0.020  1.489
 H34  CAI  OAB   single    1.405  0.020  1.405
 H34  CAN  HAN1  single    0.970  0.020  1.090
 H34  CAN  HAN2  single    0.970  0.020  1.090
 H34  CBC  HBC   single    0.970  0.020  1.090
 H34  CAP  HAP1  single    0.970  0.020  1.090
 H34  CAP  HAP2  single    0.970  0.020  1.090
 H34  CBB  HBB   single    0.970  0.020  1.090
 H34  NAA  HAA1  single    0.890  0.020  1.040
 H34  NAA  HAA2  single    0.890  0.020  1.040
 H34  CAF  HAF   single    0.930  0.020  1.080
 H34  CAE  HAE   single    0.930  0.020  1.080
 H34  CAG  HAG   single    0.930  0.020  1.080
 H34  CAO  HAO1  single    0.970  0.020  1.090
 H34  CAO  HAO2  single    0.970  0.020  1.090
 H34  CAD  HAD   single    0.930  0.020  1.080
 H34  CAL  HAL1  single    0.970  0.020  1.090
 H34  CAL  HAL2  single    0.970  0.020  1.090
 H34  CAJ  HAJ1  single    0.970  0.020  1.090
 H34  CAJ  HAJ2  single    0.970  0.020  1.090
 H34  CAK  HAK1  single    0.970  0.020  1.090
 H34  CAK  HAK2  single    0.970  0.020  1.090
 H34  CAM  HAM1  single    0.970  0.020  1.090
 H34  CAM  HAM2  single    0.970  0.020  1.090
 H34  CAH  HAH   single    0.930  0.020  1.080
 H34  CAI  HAI1  single    0.970  0.020  1.090
 H34  CAI  HAI2  single    0.970  0.020  1.090
 H34  OAB  HAB   single    0.850  0.020  0.980

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
 H34  HAN2  CAN  HAN1  105.37  3.000
 H34  HAN2  CAN  CAT   109.30  3.000
 H34  HAN1  CAN  CAT   109.83  3.000
 H34  HAN2  CAN  CBC   109.66  3.000
 H34  HAN1  CAN  CBC   110.65  3.000
 H34  CAT   CAN  CBC   111.81  3.000
 H34  HBC   CBC  CAY   109.64  3.000
 H34  HBC   CBC  CAP   108.09  3.000
 H34  CAY   CBC  CAP   111.54  3.000
 H34  HBC   CBC  CAN   108.74  3.000
 H34  CAY   CBC  CAN   110.41  3.000
 H34  CAP   CBC  CAN   108.34  3.000
 H34  HAP2  CAP  HAP1  107.21  3.000
 H34  HAP2  CAP  CBB   110.42  3.000
 H34  HAP1  CAP  CBB   111.03  3.000
 H34  HAP2  CAP  CBC   110.89  3.000
 H34  HAP1  CAP  CBC   109.38  3.000
 H34  CBB   CAP  CBC   107.93  3.000
 H34  CAX   CAY  CAV   118.27  3.000
 H34  CAX   CAY  CBC   121.37  3.000
 H34  CAV   CAY  CBC   120.32  3.000
 H34  CBA   CAV  NAA   119.81  3.000
 H34  CBA   CAV  CAY   118.42  3.000
 H34  NAA   CAV  CAY   121.72  3.000
 H34  HAA2  NAA  HAA1  112.71  3.000
 H34  HAA2  NAA  CAV   119.21  3.000
 H34  HAA1  NAA  CAV   118.67  3.000
 H34  CAZ   CBA  CAF   118.79  3.000
 H34  CAZ   CBA  CAV   117.59  3.000
 H34  CAF   CBA  CAV   123.61  3.000
 H34  HAF   CAF  CAE   117.44  3.000
 H34  HAF   CAF  CBA   121.07  3.000
 H34  CAE   CAF  CBA   121.49  3.000
 H34  HAE   CAE  CAU   120.48  3.000
 H34  HAE   CAE  CAF   120.55  3.000
 H34  CAU   CAE  CAF   118.96  3.000
 H34  CAG   CAU  CL1   119.85  3.000
 H34  CAG   CAU  CAE   121.61  3.000
 H34  CL1   CAU  CAE   118.54  3.000
 H34  HAG   CAG  CAZ   118.45  3.000
 H34  HAG   CAG  CAU   121.60  3.000
 H34  CAZ   CAG  CAU   119.94  3.000
 H34  NAS   CAZ  CAG   117.65  3.000
 H34  NAS   CAZ  CBA   123.15  3.000
 H34  CAG   CAZ  CBA   119.20  3.000
 H34  CAX   NAS  CAZ   118.27  3.000
 H34  CAO   CAX  NAS   115.04  3.000
 H34  CAO   CAX  CAY   120.64  3.000
 H34  NAS   CAX  CAY   124.30  3.000
 H34  HAO2  CAO  HAO1  106.17  3.000
 H34  HAO2  CAO  CBB   111.13  3.000
 H34  HAO1  CAO  CBB   109.56  3.000
 H34  HAO2  CAO  CAX   108.61  3.000
 H34  HAO1  CAO  CAX   108.31  3.000
 H34  CBB   CAO  CAX   112.79  3.000
 H34  HBB   CBB  CAD   109.21  3.000
 H34  HBB   CBB  CAO   108.43  3.000
 H34  CAD   CBB  CAO   109.90  3.000
 H34  HBB   CBB  CAP   110.26  3.000
 H34  CAD   CBB  CAP   110.85  3.000
 H34  CAO   CBB  CAP   108.14  3.000
 H34  HAD   CAD  CAT   119.07  3.000
 H34  HAD   CAD  CBB   116.81  3.000
 H34  CAT   CAD  CBB   124.05  3.000
 H34  CAL   CAT  CAD   122.07  3.000
 H34  CAL   CAT  CAN   116.51  3.000
 H34  CAD   CAT  CAN   121.38  3.000
 H34  HAL2  CAL  HAL1  106.78  3.000
 H34  HAL2  CAL  CAJ   109.24  3.000
 H34  HAL1  CAL  CAJ   109.02  3.000
 H34  HAL2  CAL  CAT   110.27  3.000
 H34  HAL1  CAL  CAT   109.67  3.000
 H34  CAJ   CAL  CAT   111.73  3.000
 H34  HAJ2  CAJ  HAJ1  106.17  3.000
 H34  HAJ2  CAJ  CAK   109.41  3.000
 H34  HAJ1  CAJ  CAK   109.89  3.000
 H34  HAJ2  CAJ  CAL   109.69  3.000
 H34  HAJ1  CAJ  CAL   108.83  3.000
 H34  CAK   CAJ  CAL   112.65  3.000
 H34  HAK2  CAK  HAK1  106.96  3.000
 H34  HAK2  CAK  CAM   109.40  3.000
 H34  HAK1  CAK  CAM   109.27  3.000
 H34  HAK2  CAK  CAJ   110.09  3.000
 H34  HAK1  CAK  CAJ   109.91  3.000
 H34  CAM   CAK  CAJ   111.10  3.000
 H34  HAM2  CAM  HAM1  107.59  3.000
 H34  HAM2  CAM  NBD   107.56  3.000
 H34  HAM1  CAM  NBD   107.41  3.000
 H34  HAM2  CAM  CAK   110.89  3.000
 H34  HAM1  CAM  CAK   110.81  3.000
 H34  NBD   CAM  CAK   112.37  3.000
 H34  NAR   NBD  CAH   111.01  3.000
 H34  NAR   NBD  CAM   120.65  3.000
 H34  CAH   NBD  CAM   128.23  3.000
 H34  HAH   CAH  CAW   133.27  3.000
 H34  HAH   CAH  NBD   122.75  3.000
 H34  CAW   CAH  NBD   103.97  3.000
 H34  NAQ   NAR  NBD   107.99  3.000
 H34  CAW   NAQ  NAR   109.15  3.000
 H34  CAI   CAW  NAQ   122.81  3.000
 H34  CAI   CAW  CAH   129.32  3.000
 H34  NAQ   CAW  CAH   107.87  3.000
 H34  HAI2  CAI  HAI1  106.32  3.000
 H34  HAI2  CAI  OAB   111.89  3.000
 H34  HAI1  CAI  OAB   112.19  3.000
 H34  HAI2  CAI  CAW   109.36  3.000
 H34  HAI1  CAI  CAW   109.15  3.000
 H34  OAB   CAI  CAW   107.89  3.000
 H34  HAB   OAB  CAI   108.21  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
 H34  CONST_01  CAF  CBA  CAV  CAY  180.00   0.0  0
 H34  CONST_02  CAZ  CBA  CAV  CAY    0.00   0.0  0
 H34  CONST_03  CAZ  NAS  CAX  CAY    0.00   0.0  0
 H34  CONST_04  NAS  CAX  CAY  CAV    0.00   0.0  0
 H34  CONST_05  CAE  CAF  CBA  CAV  180.00   0.0  0
 H34  CONST_06  CAG  CAZ  CBA  CAV  180.00   0.0  0
 H34  CONST_07  NAS  CAZ  CBA  CAV    0.00   0.0  0
 H34  CONST_08  CAX  CAY  CAV  CBA    0.00   0.0  0
 H34  CONST_09  CAU  CAE  CAF  CBA    0.00   0.0  0
 H34  CONST_10  CAU  CAG  CAZ  CBA    0.00   0.0  0
 H34  CONST_11  CAX  NAS  CAZ  CBA    0.00   0.0  0
 H34  CONST_12  CAG  CAZ  CBA  CAF    0.00   0.0  0
 H34  CONST_13  NAS  CAZ  CBA  CAF  180.00   0.0  0
 H34  CONST_14  CAG  CAU  CAE  CAF    0.00   0.0  0
 H34  CONST_15  CAZ  CBA  CAF  CAE    0.00   0.0  0
 H34  CONST_16  CAZ  CAG  CAU  CAE    0.00   0.0  0
 H34  CONST_17  NAS  CAZ  CAG  CAU  180.00   0.0  0
 H34  CONST_18  CAX  NAS  CAZ  CAG  180.00   0.0  0
 H34  CONST_19  NAQ  CAW  CAH  NBD    0.00   0.0  0
 H34  CONST_20  CAW  NAQ  NAR  NBD    0.00   0.0  0
 H34  CONST_21  NAQ  NAR  NBD  CAH    0.00   0.0  0
 H34  CONST_22  NAR  NAQ  CAW  CAH    0.00   0.0  0
 H34  CONST_23  CAW  CAH  NBD  NAR    0.00   0.0  0
 H34  CONST_24  NAA  CAV  CAY  CBC    0.00   0.0  0
 H34  CONST_25  CAX  CAY  CAV  NAA  180.00   0.0  0
 H34  CONST_26  CAF  CBA  CAV  NAA    0.00   0.0  0
 H34  CONST_27  CAZ  CBA  CAV  NAA  180.00   0.0  0
 H34  CONST_28  CL1  CAU  CAE  CAF  180.00   0.0  0
 H34  CONST_29  CAZ  CAG  CAU  CL1  180.00   0.0  0
 H34  CONST_30  CAW  CAH  NBD  CAM  180.00   0.0  0
 H34  CONST_31  NAQ  NAR  NBD  CAM  180.00   0.0  0
 H34  CONST_32  CAI  CAW  CAH  NBD  180.00   0.0  0
 H34  CONST_33  CAI  CAW  NAQ  NAR  180.00   0.0  0
 H34  CONST_34  HAF  CAF  CBA  CAV    0.00   0.0  0
 H34  CONST_35  HAE  CAE  CAF  CBA  180.00   0.0  0
 H34  CONST_36  HAG  CAG  CAZ  CBA  180.00   0.0  0
 H34  CONST_37  HAH  CAH  NBD  NAR  180.00   0.0  0
 H34  Var_01    CBB  CAD  CAT  CAN    1.78  30.0  2
 H34  Var_02    CAD  CAT  CAN  CBC  -17.56  30.0  3
 H34  Var_03    CBB  CAO  CAX  CAY  -18.62  30.0  1
 H34  Var_04    CAJ  CAL  CAT  CAN  -76.87  30.0  3
 H34  Var_05    CAH  NBD  CAM  CAK   92.02  30.0  2
 H34  Var_06    OAB  CAI  CAW  CAH    5.32  30.0  2
 H34  Var_07    CAK  CAJ  CAL  CAT  175.56  30.0  3
 H34  Var_08    NBD  CAM  CAK  CAJ  179.66  30.0  3
 H34  Var_09    CAM  CAK  CAJ  CAL  179.92  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
 H34  chir_01  CBC  CAN  CAP  CAY  positiv
 H34  chir_02  CBB  CAD  CAO  CAP  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
 H34  plan-1  CAM   0.020
 H34  plan-1  NBD   0.020
 H34  plan-1  CAH   0.020
 H34  plan-1  NAR   0.020
 H34  plan-1  NAQ   0.020
 H34  plan-1  CAW   0.020
 H34  plan-1  CAI   0.020
 H34  plan-1  HAH   0.020
 H34  plan-2  CBC   0.020
 H34  plan-2  CAY   0.020
 H34  plan-2  CAV   0.020
 H34  plan-2  NAA   0.020
 H34  plan-2  CBA   0.020
 H34  plan-2  CAF   0.020
 H34  plan-2  CAE   0.020
 H34  plan-2  CAU   0.020
 H34  plan-2  CL1   0.020
 H34  plan-2  CAG   0.020
 H34  plan-2  CAZ   0.020
 H34  plan-2  NAS   0.020
 H34  plan-2  CAX   0.020
 H34  plan-2  CAO   0.020
 H34  plan-2  HAF   0.020
 H34  plan-2  HAE   0.020
 H34  plan-2  HAG   0.020
 H34  plan-3  CAV   0.020
 H34  plan-3  NAA   0.020
 H34  plan-3  HAA1  0.020
 H34  plan-3  HAA2  0.020

