# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:39:51 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1ccc2c([nH]c3[C@H](CCCc23)NCc4ccc(Br)cc4)c1
#
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
 8T8  8T8  (1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine  ligand  45  27  .  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_8T8
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
 8T8  FAA  F   F     0  -0.302  -7.0092  -1.5152   1.0477
 8T8  CBA  C   CT    0   1.069  -6.0902  -2.4363   0.7460
 8T8  FAB  F   F     0  -0.301  -5.3269  -2.5835   1.8321
 8T8  FAC  F   F     0  -0.280  -6.7133  -3.5839   0.5213
 8T8  OAR  O   O2    0  -0.527  -5.3866  -2.1333  -0.3479
 8T8  CAU  C   CR6   0   0.288  -4.6700  -0.9343  -0.3480
 8T8  CAK  C   CR16  0  -0.370  -3.3614  -0.9483   0.0858
 8T8  CAI  C   CR16  0  -0.313  -5.2975   0.2130  -0.8450
 8T8  CAJ  C   CR16  0  -0.372  -4.5991   1.4029  -0.9120
 8T8  CAY  C   CR56  0   0.046  -3.2717   1.4445  -0.4774
 8T8  CAX  C   CR56  0   0.345  -2.6728   0.2588   0.0145
 8T8  NAQ  N   NR15  0  -0.745  -1.3919   0.5607   0.3646
 8T8  CAW  C   CR5   0   0.311  -1.1557   1.8831   0.1049
 8T8  CAV  C   CR5   0  -0.017  -2.2768   2.4692  -0.4083
 8T8  CAM  C   CH2   0  -0.507  -2.3371   3.9098  -0.7973
 8T8  CAL  C   CH2   0  -0.453  -1.1397   4.6566  -0.2052
 8T8  CAN  C   CH2   0  -0.457   0.1657   3.8846  -0.3904
 8T8  CAZ  C   CH1   0  -0.127   0.1497   2.5541   0.3759
 8T8  NAP  N   NH1   0  -0.608   1.2380   1.6357   0.0943
 8T8  CAO  C   CH2   0  -0.315   2.5363   2.0768   0.5607
 8T8  CAT  C   CR6   0   0.096   3.5548   0.9684   0.4951
 8T8  CAG  C   CR16  0  -0.308   4.8731   1.2399   0.1462
 8T8  CAE  C   CR16  0  -0.213   5.8353   0.2389   0.1201
 8T8  CAS  C   CR6   0  -0.125   5.4644  -1.0565   0.4435
 8T8  BR   BR  BR    0  -0.055   6.7595  -2.4329   0.4082
 8T8  CAF  C   CR16  0  -0.214   4.1546  -1.3588   0.7883
 8T8  CAH  C   CR16  0  -0.292   3.2102  -0.3435   0.8107
 8T8  H1   H   HCR6  0   0.278  -2.8928  -1.8544   0.4475
 8T8  H2   H   HCR6  0   0.266  -6.3219   0.1592  -1.1890
 8T8  H3   H   HCR6  0   0.250  -5.0816   2.2912  -1.2998
 8T8  H4   H   HNR5  0   0.403  -0.6916  -0.0845   0.6924
 8T8  H5   H   HCH2  0   0.232  -2.3352   4.0092  -1.8884
 8T8  H6   H   HCH2  0   0.237  -3.2696   4.3667  -0.4547
 8T8  H7   H   HCH2  0   0.238  -1.0546   5.6452  -0.6600
 8T8  H8   H   HCH2  0   0.225  -1.3096   4.8210   0.8636
 8T8  H9   H   HCH2  0   0.223   0.3258   3.6780  -1.4546
 8T8  H10  H   HCH2  0   0.242   1.0088   4.4917  -0.0551
 8T8  H11  H   HCH1  0   0.252   0.2072   2.7781   1.4502
 8T8  H12  H   HNH1  0   0.348   1.2786   1.4423  -0.9003
 8T8  H14  H   HCH2  0   0.226   2.9270   2.9529   0.0258
 8T8  H15  H   HCH2  0   0.249   2.4240   2.3897   1.6042
 8T8  H16  H   HCR6  0   0.261   5.1639   2.2504  -0.1148
 8T8  H17  H   HCR6  0   0.278   6.8535   0.4784  -0.1556
 8T8  H18  H   HCR6  0   0.277   3.8626  -2.3703   1.0374
 8T8  H19  H   HCR6  0   0.262   2.1870  -0.5800   1.0715

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
 8T8  BR   CAS  single    1.890  0.020  1.890
 8T8  CAS  CAF  aromatic  1.388  0.020  1.388
 8T8  CAS  CAE  aromatic  1.386  0.020  1.386
 8T8  CAF  CAH  aromatic  1.387  0.020  1.387
 8T8  CAE  CAG  aromatic  1.389  0.020  1.389
 8T8  CAJ  CAI  aromatic  1.381  0.020  1.381
 8T8  CAJ  CAY  aromatic  1.397  0.020  1.397
 8T8  CAM  CAL  single    1.530  0.020  1.530
 8T8  CAM  CAV  single    1.493  0.020  1.493
 8T8  CAI  CAU  aromatic  1.399  0.020  1.399
 8T8  CAH  CAT  aromatic  1.393  0.020  1.393
 8T8  CAY  CAV  aromatic  1.430  0.020  1.430
 8T8  CAY  CAX  aromatic  1.417  0.020  1.417
 8T8  CAL  CAN  single    1.528  0.020  1.528
 8T8  CAG  CAT  aromatic  1.390  0.020  1.390
 8T8  CAV  CAW  aromatic  1.365  0.020  1.365
 8T8  CAT  CAO  single    1.507  0.020  1.507
 8T8  CAU  OAR  single    1.397  0.020  1.397
 8T8  CAU  CAK  aromatic  1.379  0.020  1.379
 8T8  FAA  CBA  single    1.336  0.020  1.336
 8T8  OAR  CBA  single    1.336  0.020  1.336
 8T8  CAN  CAZ  single    1.535  0.020  1.535
 8T8  CAX  CAK  aromatic  1.392  0.020  1.392
 8T8  CAX  NAQ  aromatic  1.362  0.020  1.362
 8T8  CAW  CAZ  single    1.493  0.020  1.493
 8T8  CAW  NAQ  aromatic  1.368  0.020  1.368
 8T8  CBA  FAB  single    1.336  0.020  1.336
 8T8  CBA  FAC  single    1.325  0.020  1.325
 8T8  CAO  NAP  single    1.448  0.020  1.448
 8T8  CAZ  NAP  single    1.452  0.020  1.452
 8T8  CAK  H1   single    0.930  0.020  1.080
 8T8  CAI  H2   single    0.930  0.020  1.080
 8T8  CAJ  H3   single    0.930  0.020  1.080
 8T8  NAQ  H4   single    0.860  0.020  1.020
 8T8  CAM  H5   single    0.970  0.020  1.090
 8T8  CAM  H6   single    0.970  0.020  1.090
 8T8  CAL  H7   single    0.970  0.020  1.090
 8T8  CAL  H8   single    0.970  0.020  1.090
 8T8  CAN  H9   single    0.970  0.020  1.090
 8T8  CAN  H10  single    0.970  0.020  1.090
 8T8  CAZ  H11  single    0.970  0.020  1.090
 8T8  NAP  H12  single    0.890  0.020  1.040
 8T8  CAO  H14  single    0.970  0.020  1.090
 8T8  CAO  H15  single    0.970  0.020  1.090
 8T8  CAG  H16  single    0.930  0.020  1.080
 8T8  CAE  H17  single    0.930  0.020  1.080
 8T8  CAF  H18  single    0.930  0.020  1.080
 8T8  CAH  H19  single    0.930  0.020  1.080

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
 8T8  OAR  CBA  FAC  107.78  3.000
 8T8  FAC  CBA  FAB  108.13  3.000
 8T8  OAR  CBA  FAB  112.96  3.000
 8T8  FAC  CBA  FAA  108.18  3.000
 8T8  FAB  CBA  FAA  106.59  3.000
 8T8  OAR  CBA  FAA  113.02  3.000
 8T8  CAU  OAR  CBA  117.71  3.000
 8T8  CAI  CAU  CAK  123.08  3.000
 8T8  CAK  CAU  OAR  118.57  3.000
 8T8  CAI  CAU  OAR  118.28  3.000
 8T8  H1   CAK  CAX  121.94  3.000
 8T8  H1   CAK  CAU  121.64  3.000
 8T8  CAX  CAK  CAU  116.41  3.000
 8T8  H2   CAI  CAJ  120.40  3.000
 8T8  H2   CAI  CAU  119.79  3.000
 8T8  CAJ  CAI  CAU  119.80  3.000
 8T8  H3   CAJ  CAY  120.68  3.000
 8T8  H3   CAJ  CAI  119.92  3.000
 8T8  CAY  CAJ  CAI  119.39  3.000
 8T8  CAV  CAY  CAX  106.79  3.000
 8T8  CAX  CAY  CAJ  119.00  3.000
 8T8  CAV  CAY  CAJ  134.21  3.000
 8T8  NAQ  CAX  CAY  107.54  3.000
 8T8  NAQ  CAX  CAK  130.14  3.000
 8T8  CAY  CAX  CAK  122.32  3.000
 8T8  H4   NAQ  CAW  124.12  3.000
 8T8  H4   NAQ  CAX  126.57  3.000
 8T8  CAW  NAQ  CAX  109.14  3.000
 8T8  CAZ  CAW  CAV  126.40  3.000
 8T8  CAZ  CAW  NAQ  123.44  3.000
 8T8  CAV  CAW  NAQ  110.15  3.000
 8T8  CAM  CAV  CAW  123.04  3.000
 8T8  CAW  CAV  CAY  106.37  3.000
 8T8  CAM  CAV  CAY  130.59  3.000
 8T8  H6   CAM  H5   106.00  3.000
 8T8  H6   CAM  CAL  110.00  3.000
 8T8  H5   CAM  CAL  109.86  3.000
 8T8  H6   CAM  CAV  110.85  3.000
 8T8  H5   CAM  CAV  110.30  3.000
 8T8  CAL  CAM  CAV  109.78  3.000
 8T8  H8   CAL  H7   106.44  3.000
 8T8  H8   CAL  CAN  109.08  3.000
 8T8  H7   CAL  CAN  109.91  3.000
 8T8  H8   CAL  CAM  109.24  3.000
 8T8  H7   CAL  CAM  109.99  3.000
 8T8  CAN  CAL  CAM  112.02  3.000
 8T8  H10  CAN  H9   106.88  3.000
 8T8  H10  CAN  CAZ  109.67  3.000
 8T8  H9   CAN  CAZ  108.84  3.000
 8T8  H10  CAN  CAL  109.97  3.000
 8T8  H9   CAN  CAL  109.74  3.000
 8T8  CAZ  CAN  CAL  111.62  3.000
 8T8  H11  CAZ  NAP  106.22  3.000
 8T8  H11  CAZ  CAN  108.11  3.000
 8T8  NAP  CAZ  CAN  116.34  3.000
 8T8  H11  CAZ  CAW  108.35  3.000
 8T8  NAP  CAZ  CAW  109.63  3.000
 8T8  CAN  CAZ  CAW  107.94  3.000
 8T8  H12  NAP  CAO  109.76  3.000
 8T8  H12  NAP  CAZ  109.93  3.000
 8T8  CAO  NAP  CAZ  114.64  3.000
 8T8  H15  CAO  H14  105.82  3.000
 8T8  H15  CAO  CAT  108.73  3.000
 8T8  H14  CAO  CAT  108.97  3.000
 8T8  H15  CAO  NAP  107.57  3.000
 8T8  H14  CAO  NAP  113.88  3.000
 8T8  CAT  CAO  NAP  111.59  3.000
 8T8  CAH  CAT  CAG  118.38  3.000
 8T8  CAG  CAT  CAO  120.54  3.000
 8T8  CAH  CAT  CAO  121.06  3.000
 8T8  H16  CAG  CAE  118.80  3.000
 8T8  H16  CAG  CAT  119.81  3.000
 8T8  CAE  CAG  CAT  121.39  3.000
 8T8  H17  CAE  CAS  121.23  3.000
 8T8  H17  CAE  CAG  119.83  3.000
 8T8  CAS  CAE  CAG  118.94  3.000
 8T8  CAF  CAS  BR   119.51  3.000
 8T8  CAF  CAS  CAE  120.95  3.000
 8T8  BR   CAS  CAE  119.53  3.000
 8T8  H18  CAF  CAH  119.80  3.000
 8T8  H18  CAF  CAS  121.05  3.000
 8T8  CAH  CAF  CAS  119.16  3.000
 8T8  H19  CAH  CAF  119.20  3.000
 8T8  H19  CAH  CAT  119.63  3.000
 8T8  CAF  CAH  CAT  121.17  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
 8T8  CONST_01  CAY  CAJ  CAI  CAU    0.00   0.0  0
 8T8  CONST_02  CAY  CAX  CAK  CAU    0.00   0.0  0
 8T8  CONST_03  NAQ  CAX  CAK  CAU  180.00   0.0  0
 8T8  CONST_04  CAJ  CAI  CAU  CAK    0.00   0.0  0
 8T8  CONST_05  CAJ  CAY  CAX  CAK    0.00   0.0  0
 8T8  CONST_06  CAV  CAY  CAX  CAK  180.00   0.0  0
 8T8  CONST_07  CAW  NAQ  CAX  CAK  180.00   0.0  0
 8T8  CONST_08  CAV  CAY  CAJ  CAI  180.00   0.0  0
 8T8  CONST_09  CAX  CAY  CAJ  CAI    0.00   0.0  0
 8T8  CONST_10  CAX  CAK  CAU  CAI    0.00   0.0  0
 8T8  CONST_11  CAW  CAV  CAY  CAJ  180.00   0.0  0
 8T8  CONST_12  NAQ  CAX  CAY  CAJ  180.00   0.0  0
 8T8  CONST_13  NAQ  CAW  CAV  CAY    0.00   0.0  0
 8T8  CONST_14  CAW  NAQ  CAX  CAY    0.00   0.0  0
 8T8  CONST_15  CAW  CAV  CAY  CAX    0.00   0.0  0
 8T8  CONST_16  CAV  CAW  NAQ  CAX    0.00   0.0  0
 8T8  CONST_17  CAV  CAY  CAX  NAQ    0.00   0.0  0
 8T8  CONST_18  CAS  CAF  CAH  CAT    0.00   0.0  0
 8T8  CONST_19  CAS  CAE  CAG  CAT    0.00   0.0  0
 8T8  CONST_20  CAF  CAS  CAE  CAG    0.00   0.0  0
 8T8  CONST_21  CAF  CAH  CAT  CAG    0.00   0.0  0
 8T8  CONST_22  CAH  CAF  CAS  CAE    0.00   0.0  0
 8T8  CONST_23  CAH  CAT  CAG  CAE    0.00   0.0  0
 8T8  CONST_24  CAJ  CAI  CAU  OAR  180.00   0.0  0
 8T8  CONST_25  CAX  CAK  CAU  OAR  180.00   0.0  0
 8T8  CONST_26  CAF  CAH  CAT  CAO  180.00   0.0  0
 8T8  CONST_27  CAE  CAG  CAT  CAO  180.00   0.0  0
 8T8  CONST_28  BR   CAS  CAE  CAG  180.00   0.0  0
 8T8  CONST_29  CAH  CAF  CAS  BR   180.00   0.0  0
 8T8  CONST_30  H3   CAJ  CAI  CAU  180.00   0.0  0
 8T8  CONST_31  H2   CAI  CAU  CAK  180.00   0.0  0
 8T8  CONST_32  H4   NAQ  CAX  CAK    0.00   0.0  0
 8T8  CONST_33  H1   CAK  CAU  CAI  180.00   0.0  0
 8T8  CONST_34  H18  CAF  CAH  CAT  180.00   0.0  0
 8T8  CONST_35  H17  CAE  CAG  CAT  180.00   0.0  0
 8T8  CONST_36  H19  CAH  CAT  CAG  180.00   0.0  0
 8T8  CONST_37  H16  CAG  CAE  CAS  180.00   0.0  0
 8T8  Var_01    CAL  CAM  CAV  CAY  165.76  30.0  1
 8T8  Var_02    CAN  CAL  CAM  CAV   44.96  30.0  1
 8T8  Var_03    CAZ  CAN  CAL  CAM  -64.13  30.0  1
 8T8  Var_04    CAI  CAU  OAR  CBA  -91.51  30.0  1
 8T8  Var_05    CAT  CAO  NAP  CAZ  168.19  30.0  1
 8T8  Var_06    CAH  CAT  CAO  NAP  -38.26  30.0  2

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
 8T8  chir_01  CAZ  CAN  CAW  NAP  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
 8T8  plan-1  CAO  0.020
 8T8  plan-1  CAT  0.020
 8T8  plan-1  CAG  0.020
 8T8  plan-1  CAE  0.020
 8T8  plan-1  CAS  0.020
 8T8  plan-1  BR   0.020
 8T8  plan-1  CAF  0.020
 8T8  plan-1  CAH  0.020
 8T8  plan-1  H16  0.020
 8T8  plan-1  H17  0.020
 8T8  plan-1  H18  0.020
 8T8  plan-1  H19  0.020
 8T8  plan-2  OAR  0.020
 8T8  plan-2  CAU  0.020
 8T8  plan-2  CAK  0.020
 8T8  plan-2  CAI  0.020
 8T8  plan-2  CAJ  0.020
 8T8  plan-2  CAY  0.020
 8T8  plan-2  CAX  0.020
 8T8  plan-2  NAQ  0.020
 8T8  plan-2  CAW  0.020
 8T8  plan-2  CAV  0.020
 8T8  plan-2  CAM  0.020
 8T8  plan-2  CAZ  0.020
 8T8  plan-2  H1   0.020
 8T8  plan-2  H2   0.020
 8T8  plan-2  H3   0.020
 8T8  plan-2  H4   0.020

