# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 19:59:20 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-[7-methoxy-1-(trifluoromethyl)-9H-beta-carbolin-9-yl]butan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F
#
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
 AWR  AWR  4-[7-methoxy-1-(trifluoromethyl)-9H-beta-carbolin-9-yl]butan-1-amine  ligand  42  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AWR
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
 AWR  FAC   F  F     0  -0.319  -2.8527  -0.9933  -1.7916
 AWR  CAX   C  CT    0   1.063  -2.9057  -1.3433  -0.4949
 AWR  FAD   F  F     0  -0.316  -3.1983  -0.2317   0.1988
 AWR  FAE   F  F     0  -0.289  -3.9407  -2.1615  -0.3608
 AWR  CAR   C  CR6   0  -0.076  -1.6172  -1.9782  -0.0381
 AWR  CAV   C  CR56  0   0.298  -0.3593  -1.3571  -0.0631
 AWR  NAO   N  N     0  -0.426  -1.7651  -3.2217   0.3871
 AWR  CAF   C  CR16  0  -0.100  -0.7235  -3.9311   0.8010
 AWR  CAH   C  CR16  0  -0.414   0.5652  -3.4314   0.8112
 AWR  CAT   C  CR56  0   0.154   0.7471  -2.1313   0.3753
 AWR  CAS   C  CR56  0   0.059   1.9116  -1.3103   0.2530
 AWR  CAI   C  CR16  0  -0.340   3.2618  -1.5062   0.5172
 AWR  CAG   C  CR16  0  -0.395   4.1557  -0.4778   0.2900
 AWR  CAQ   C  CR6   0   0.401   3.6997   0.7588  -0.2038
 AWR  OAP   O  O2    0  -0.470   4.5099   1.8041  -0.4399
 AWR  CAA   C  CH3   0  -0.438   5.8926   1.6803  -0.1652
 AWR  CAJ   C  CR16  0  -0.435   2.3513   0.9720  -0.4776
 AWR  CAU   C  CR56  0   0.381   1.4712  -0.0761  -0.2467
 AWR  NAW   N  NR5   0  -0.651   0.1062  -0.1141  -0.4461
 AWR  CAN   C  CH2   0  -0.354  -0.6225   1.0841  -0.8244
 AWR  CAM   C  CH2   0  -0.438  -0.9191   1.9984   0.3580
 AWR  CAL   C  CH2   0  -0.435  -1.7437   3.2079  -0.0617
 AWR  CAK   C  CH2   0  -0.269  -2.0783   4.1149   1.1120
 AWR  NAB   N  NH2   0  -0.800  -2.8354   5.2784   0.6728
 AWR  HAF   H  HCR6  0   0.268  -0.9294  -4.9411   1.1332
 AWR  HAH   H  HCR6  0   0.267   1.3948  -4.0387   1.1484
 AWR  HAI   H  HCR6  0   0.260   3.6205  -2.4532   0.8999
 AWR  HAG   H  HCR6  0   0.283   5.2033  -0.6419   0.4976
 AWR  HAJ   H  HCR6  0   0.274   2.0288   1.9333  -0.8555
 AWR  HAA1  H  HCH3  0   0.231   6.3632   0.9064  -0.7762
 AWR  HAA2  H  HCH3  0   0.262   6.3402   2.6398  -0.4114
 AWR  HAA3  H  HCH3  0   0.231   6.0809   1.4640   0.8889
 AWR  HAN1  H  HCH2  0   0.270  -0.0173   1.6112  -1.5636
 AWR  HAN2  H  HCH2  0   0.272  -1.5314   0.8138  -1.3490
 AWR  HAM1  H  HCH2  0   0.232  -1.4450   1.4358   1.1327
 AWR  HAM2  H  HCH2  0   0.233   0.0210   2.3345   0.8049
 AWR  HAL1  H  HCH2  0   0.222  -1.2050   3.7860  -0.8189
 AWR  HAL2  H  HCH2  0   0.218  -2.6742   2.8697  -0.5314
 AWR  HAK1  H  HCH2  0   0.189  -2.5926   3.5206   1.8813
 AWR  HAK2  H  HCH2  0   0.213  -1.1487   4.4664   1.5686
 AWR  HAB1  H  HNH2  0   0.337  -3.7367   4.9770   0.3219
 AWR  HAB2  H  HNH2  0   0.346  -3.0413   5.8651   1.4716

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
 AWR  FAC  CAX   single    1.344  0.020  1.344
 AWR  CAX  FAD   single    1.343  0.020  1.343
 AWR  CAX  FAE   single    1.326  0.020  1.326
 AWR  CAX  CAR   single    1.507  0.020  1.507
 AWR  CAR  CAV   aromatic  1.403  0.020  1.403
 AWR  CAR  NAO   aromatic  1.322  0.020  1.322
 AWR  CAV  CAT   aromatic  1.420  0.020  1.420
 AWR  CAV  NAW   aromatic  1.381  0.020  1.381
 AWR  NAO  CAF   aromatic  1.326  0.020  1.326
 AWR  CAF  CAH   aromatic  1.382  0.020  1.382
 AWR  CAH  CAT   aromatic  1.383  0.020  1.383
 AWR  CAT  CAS   aromatic  1.430  0.020  1.430
 AWR  CAS  CAI   aromatic  1.390  0.020  1.390
 AWR  CAS  CAU   aromatic  1.402  0.020  1.402
 AWR  CAI  CAG   aromatic  1.381  0.020  1.381
 AWR  CAG  CAQ   aromatic  1.407  0.020  1.407
 AWR  CAQ  OAP   single    1.343  0.020  1.343
 AWR  CAQ  CAJ   aromatic  1.392  0.020  1.392
 AWR  OAP  CAA   single    1.415  0.020  1.415
 AWR  CAJ  CAU   aromatic  1.388  0.020  1.388
 AWR  CAU  NAW   aromatic  1.380  0.020  1.380
 AWR  NAW  CAN   single    1.453  0.020  1.453
 AWR  CAN  CAM   single    1.524  0.020  1.524
 AWR  CAM  CAL   single    1.523  0.020  1.523
 AWR  CAL  CAK   single    1.521  0.020  1.521
 AWR  CAK  NAB   single    1.456  0.020  1.456
 AWR  CAF  HAF   single    0.930  0.020  1.080
 AWR  CAH  HAH   single    0.930  0.020  1.080
 AWR  CAI  HAI   single    0.930  0.020  1.080
 AWR  CAG  HAG   single    0.930  0.020  1.080
 AWR  CAJ  HAJ   single    0.930  0.020  1.080
 AWR  CAA  HAA1  single    0.970  0.020  1.090
 AWR  CAA  HAA2  single    0.970  0.020  1.090
 AWR  CAA  HAA3  single    0.970  0.020  1.090
 AWR  CAN  HAN1  single    0.970  0.020  1.090
 AWR  CAN  HAN2  single    0.970  0.020  1.090
 AWR  CAM  HAM1  single    0.970  0.020  1.090
 AWR  CAM  HAM2  single    0.970  0.020  1.090
 AWR  CAL  HAL1  single    0.970  0.020  1.090
 AWR  CAL  HAL2  single    0.970  0.020  1.090
 AWR  CAK  HAK1  single    0.970  0.020  1.090
 AWR  CAK  HAK2  single    0.970  0.020  1.090
 AWR  NAB  HAB1  single    0.890  0.020  1.040
 AWR  NAB  HAB2  single    0.890  0.020  1.040

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
 AWR  CAR   CAX  FAE   112.12  3.000
 AWR  CAR   CAX  FAD   112.24  3.000
 AWR  FAE   CAX  FAD   106.77  3.000
 AWR  CAR   CAX  FAC   111.61  3.000
 AWR  FAE   CAX  FAC   106.79  3.000
 AWR  FAD   CAX  FAC   106.95  3.000
 AWR  NAO   CAR  CAV   121.48  3.000
 AWR  NAO   CAR  CAX   113.45  3.000
 AWR  CAV   CAR  CAX   125.06  3.000
 AWR  NAW   CAV  CAT   108.28  3.000
 AWR  NAW   CAV  CAR   134.86  3.000
 AWR  CAT   CAV  CAR   116.85  3.000
 AWR  CAF   NAO  CAR   121.02  3.000
 AWR  HAF   CAF  CAH   120.80  3.000
 AWR  HAF   CAF  NAO   116.44  3.000
 AWR  CAH   CAF  NAO   122.76  3.000
 AWR  HAH   CAH  CAT   121.66  3.000
 AWR  HAH   CAH  CAF   120.95  3.000
 AWR  CAT   CAH  CAF   117.39  3.000
 AWR  CAS   CAT  CAH   132.34  3.000
 AWR  CAS   CAT  CAV   107.16  3.000
 AWR  CAH   CAT  CAV   120.49  3.000
 AWR  CAU   CAS  CAI   119.79  3.000
 AWR  CAU   CAS  CAT   106.26  3.000
 AWR  CAI   CAS  CAT   133.95  3.000
 AWR  HAI   CAI  CAG   119.66  3.000
 AWR  HAI   CAI  CAS   120.83  3.000
 AWR  CAG   CAI  CAS   119.51  3.000
 AWR  HAG   CAG  CAQ   121.00  3.000
 AWR  HAG   CAG  CAI   118.86  3.000
 AWR  CAQ   CAG  CAI   120.14  3.000
 AWR  CAJ   CAQ  OAP   115.49  3.000
 AWR  CAJ   CAQ  CAG   121.15  3.000
 AWR  OAP   CAQ  CAG   123.36  3.000
 AWR  CAA   OAP  CAQ   119.15  3.000
 AWR  HAA3  CAA  HAA2  108.80  3.000
 AWR  HAA3  CAA  HAA1  108.98  3.000
 AWR  HAA2  CAA  HAA1  108.74  3.000
 AWR  HAA3  CAA  OAP   111.90  3.000
 AWR  HAA2  CAA  OAP   106.33  3.000
 AWR  HAA1  CAA  OAP   111.98  3.000
 AWR  HAJ   CAJ  CAU   122.69  3.000
 AWR  HAJ   CAJ  CAQ   119.56  3.000
 AWR  CAU   CAJ  CAQ   117.75  3.000
 AWR  NAW   CAU  CAJ   128.60  3.000
 AWR  NAW   CAU  CAS   109.75  3.000
 AWR  CAJ   CAU  CAS   121.65  3.000
 AWR  CAN   NAW  CAU   120.74  3.000
 AWR  CAN   NAW  CAV   130.19  3.000
 AWR  CAU   NAW  CAV   108.54  3.000
 AWR  HAN2  CAN  HAN1  104.94  3.000
 AWR  HAN2  CAN  CAM   111.23  3.000
 AWR  HAN1  CAN  CAM   110.11  3.000
 AWR  HAN2  CAN  NAW   109.94  3.000
 AWR  HAN1  CAN  NAW   107.26  3.000
 AWR  CAM   CAN  NAW   112.99  3.000
 AWR  HAM2  CAM  HAM1  106.40  3.000
 AWR  HAM2  CAM  CAL   109.51  3.000
 AWR  HAM1  CAM  CAL   110.11  3.000
 AWR  HAM2  CAM  CAN   109.52  3.000
 AWR  HAM1  CAM  CAN   109.57  3.000
 AWR  CAL   CAM  CAN   111.60  3.000
 AWR  HAL2  CAL  HAL1  106.53  3.000
 AWR  HAL2  CAL  CAK   109.15  3.000
 AWR  HAL1  CAL  CAK   109.11  3.000
 AWR  HAL2  CAL  CAM   109.44  3.000
 AWR  HAL1  CAL  CAM   110.10  3.000
 AWR  CAK   CAL  CAM   112.34  3.000
 AWR  HAK2  CAK  HAK1  106.21  3.000
 AWR  HAK2  CAK  NAB   108.13  3.000
 AWR  HAK1  CAK  NAB   113.56  3.000
 AWR  HAK2  CAK  CAL   109.08  3.000
 AWR  HAK1  CAK  CAL   108.69  3.000
 AWR  NAB   CAK  CAL   110.99  3.000
 AWR  HAB2  NAB  HAB1  105.35  3.000
 AWR  HAB2  NAB  CAK   109.32  3.000
 AWR  HAB1  NAB  CAK   109.23  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
 AWR  CONST_01  CAH   CAT  CAV  CAR     0.00   0.0  0
 AWR  CONST_02  CAS   CAT  CAV  CAR   180.00   0.0  0
 AWR  CONST_03  CAU   NAW  CAV  CAR   180.00   0.0  0
 AWR  CONST_04  CAH   CAF  NAO  CAR     0.00   0.0  0
 AWR  CONST_05  CAF   NAO  CAR  CAV     0.00   0.0  0
 AWR  CONST_06  CAF   CAH  CAT  CAV     0.00   0.0  0
 AWR  CONST_07  CAI   CAS  CAT  CAV   180.00   0.0  0
 AWR  CONST_08  CAU   CAS  CAT  CAV     0.00   0.0  0
 AWR  CONST_09  CAS   CAU  NAW  CAV     0.00   0.0  0
 AWR  CONST_10  CAJ   CAU  NAW  CAV   180.00   0.0  0
 AWR  CONST_11  CAT   CAV  CAR  NAO     0.00   0.0  0
 AWR  CONST_12  NAW   CAV  CAR  NAO   180.00   0.0  0
 AWR  CONST_13  CAT   CAH  CAF  NAO     0.00   0.0  0
 AWR  CONST_14  CAS   CAT  CAH  CAF   180.00   0.0  0
 AWR  CONST_15  NAW   CAV  CAT  CAH   180.00   0.0  0
 AWR  CONST_16  CAI   CAS  CAT  CAH     0.00   0.0  0
 AWR  CONST_17  CAU   CAS  CAT  CAH   180.00   0.0  0
 AWR  CONST_18  CAU   NAW  CAV  CAT     0.00   0.0  0
 AWR  CONST_19  CAG   CAI  CAS  CAT   180.00   0.0  0
 AWR  CONST_20  CAJ   CAU  CAS  CAT   180.00   0.0  0
 AWR  CONST_21  NAW   CAU  CAS  CAT     0.00   0.0  0
 AWR  CONST_22  NAW   CAV  CAT  CAS     0.00   0.0  0
 AWR  CONST_23  CAQ   CAG  CAI  CAS     0.00   0.0  0
 AWR  CONST_24  CAQ   CAJ  CAU  CAS     0.00   0.0  0
 AWR  CONST_25  CAJ   CAU  CAS  CAI     0.00   0.0  0
 AWR  CONST_26  NAW   CAU  CAS  CAI   180.00   0.0  0
 AWR  CONST_27  CAJ   CAQ  CAG  CAI     0.00   0.0  0
 AWR  CONST_28  CAU   CAS  CAI  CAG     0.00   0.0  0
 AWR  CONST_29  CAU   CAJ  CAQ  CAG     0.00   0.0  0
 AWR  CONST_30  NAW   CAU  CAJ  CAQ   180.00   0.0  0
 AWR  CONST_31  CAT   CAV  CAR  CAX   180.00   0.0  0
 AWR  CONST_32  NAW   CAV  CAR  CAX     0.00   0.0  0
 AWR  CONST_33  CAF   NAO  CAR  CAX   180.00   0.0  0
 AWR  CONST_34  CAN   NAW  CAV  CAR     0.00   0.0  0
 AWR  CONST_35  CAN   NAW  CAV  CAT   180.00   0.0  0
 AWR  CONST_36  CAN   NAW  CAU  CAS   180.00   0.0  0
 AWR  CONST_37  OAP   CAQ  CAG  CAI   180.00   0.0  0
 AWR  CONST_38  CAU   CAJ  CAQ  OAP   180.00   0.0  0
 AWR  CONST_39  CAN   NAW  CAU  CAJ     0.00   0.0  0
 AWR  CONST_40  HAF   CAF  NAO  CAR   180.00   0.0  0
 AWR  CONST_41  HAH   CAH  CAT  CAV   180.00   0.0  0
 AWR  CONST_42  HAI   CAI  CAS  CAT     0.00   0.0  0
 AWR  CONST_43  HAG   CAG  CAI  CAS   180.00   0.0  0
 AWR  CONST_44  HAJ   CAJ  CAU  CAS   180.00   0.0  0
 AWR  Var_01    CAV   CAR  CAX  FAC    60.10  30.0  2
 AWR  Var_02    CAM   CAN  NAW  CAV    90.58  30.0  2
 AWR  Var_03    CAJ   CAQ  OAP  CAA   178.86  30.0  1
 AWR  Var_04    CAL   CAM  CAN  NAW  -177.12  30.0  3
 AWR  Var_05    HAA1  CAA  OAP  CAQ    62.39  30.0  3
 AWR  Var_06    CAK   CAL  CAM  CAN   178.61  30.0  3
 AWR  Var_07    NAB   CAK  CAL  CAM   178.48  30.0  3
 AWR  Var_08    HAB1  NAB  CAK  CAL    65.40  30.0  3

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
 AWR  plan-1  CAX  0.020
 AWR  plan-1  CAR  0.020
 AWR  plan-1  CAV  0.020
 AWR  plan-1  NAO  0.020
 AWR  plan-1  CAF  0.020
 AWR  plan-1  CAH  0.020
 AWR  plan-1  CAT  0.020
 AWR  plan-1  CAS  0.020
 AWR  plan-1  CAI  0.020
 AWR  plan-1  CAG  0.020
 AWR  plan-1  CAQ  0.020
 AWR  plan-1  OAP  0.020
 AWR  plan-1  CAJ  0.020
 AWR  plan-1  CAU  0.020
 AWR  plan-1  NAW  0.020
 AWR  plan-1  CAN  0.020
 AWR  plan-1  HAF  0.020
 AWR  plan-1  HAH  0.020
 AWR  plan-1  HAI  0.020
 AWR  plan-1  HAG  0.020
 AWR  plan-1  HAJ  0.020

