# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 08:23:29 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: (1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1NCCc2c1[nH]c3ccccc23
#
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
 KWQ  KWQ  (1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole  ligand  37  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KWQ
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
 KWQ  CAA  C  CH3   0  -0.649   4.5107   1.6077  -1.1497
 KWQ  CAP  C  CH1   0  -0.256   3.8253   0.5795  -0.2549
 KWQ  CAB  C  CH3   0  -0.661   4.3233   0.7094   1.1814
 KWQ  CAI  C  CH2   0  -0.405   2.3068   0.7392  -0.3586
 KWQ  CAQ  C  CH1   0  -0.142   1.4851  -0.2928   0.4185
 KWQ  CAM  C  CR5   0   0.343   0.0180  -0.0689   0.2471
 KWQ  NAK  N  NR15  0  -0.757  -0.6085   1.1405   0.3921
 KWQ  CAN  C  CR56  0   0.323  -1.9491   0.9803   0.1789
 KWQ  CAE  C  CR16  0  -0.314  -2.9865   1.9081   0.2235
 KWQ  CAC  C  CR16  0  -0.288  -4.2668   1.4493  -0.0313
 KWQ  CAD  C  CR16  0  -0.271  -4.5114   0.0987  -0.3251
 KWQ  CAF  C  CR16  0  -0.377  -3.4783  -0.8194  -0.3696
 KWQ  CAO  C  CR56  0   0.046  -2.1731  -0.3854  -0.1152
 KWQ  CAL  C  CR5   0  -0.035  -0.8985  -1.0314  -0.0621
 KWQ  CAH  C  CH2   0  -0.505  -0.5133  -2.4636  -0.2205
 KWQ  CAG  C  CH2   0  -0.306   0.8579  -2.6569   0.4188
 KWQ  NAJ  N  NH1   0  -0.616   1.7778  -1.6371  -0.0653
 KWQ  H1   H  HCH3  0   0.226   5.5967   1.5125  -1.1011
 KWQ  H2   H  HCH3  0   0.226   4.2129   1.4918  -2.1932
 KWQ  H3   H  HCH3  0   0.214   4.2530   2.6239  -0.8415
 KWQ  H4   H  HCH1  0   0.219   4.0986  -0.4136  -0.6295
 KWQ  H5   H  HCH3  0   0.215   4.0720   1.6910   1.5914
 KWQ  H6   H  HCH3  0   0.229   3.8919  -0.0434   1.8430
 KWQ  H7   H  HCH3  0   0.230   5.4076   0.5978   1.2302
 KWQ  H8   H  HCH2  0   0.213   2.0460   1.7432  -0.0055
 KWQ  H9   H  HCH2  0   0.227   2.0079   0.6877  -1.4102
 KWQ  H10  H  HCH1  0   0.229   1.7138  -0.1877   1.4942
 KWQ  H11  H  HNR5  0   0.403  -0.1618   2.0073   0.6394
 KWQ  H12  H  HCR6  0   0.255  -2.8001   2.9505   0.4497
 KWQ  H13  H  HCR6  0   0.246  -5.0947   2.1457  -0.0021
 KWQ  H14  H  HCR6  0   0.243  -5.5259  -0.2255  -0.5187
 KWQ  H15  H  HCR6  0   0.239  -3.6787  -1.8597  -0.5967
 KWQ  H16  H  HCH2  0   0.231  -1.2419  -3.1230   0.2586
 KWQ  H17  H  HCH2  0   0.230  -0.4766  -2.7538  -1.2756
 KWQ  H18  H  HCH2  0   0.197   0.7475  -2.6401   1.5141
 KWQ  H19  H  HCH2  0   0.237   1.2643  -3.6336   0.1529
 KWQ  H20  H  HNH1  0   0.358   2.7180  -1.8846   0.2120

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
 KWQ  CAG  CAH  single    1.525  0.020  1.525
 KWQ  CAG  NAJ  single    1.456  0.020  1.456
 KWQ  CAH  CAL  single    1.492  0.020  1.492
 KWQ  NAJ  CAQ  single    1.458  0.020  1.458
 KWQ  CAL  CAO  aromatic  1.430  0.020  1.430
 KWQ  CAL  CAM  aromatic  1.365  0.020  1.365
 KWQ  CAF  CAO  aromatic  1.399  0.020  1.399
 KWQ  CAF  CAD  aromatic  1.383  0.020  1.383
 KWQ  CAO  CAN  aromatic  1.415  0.020  1.415
 KWQ  CAQ  CAM  single    1.494  0.020  1.494
 KWQ  CAQ  CAI  single    1.531  0.020  1.531
 KWQ  CAM  NAK  aromatic  1.370  0.020  1.370
 KWQ  CAD  CAC  aromatic  1.404  0.020  1.404
 KWQ  CAI  CAP  single    1.530  0.020  1.530
 KWQ  CAN  NAK  aromatic  1.367  0.020  1.367
 KWQ  CAN  CAE  aromatic  1.392  0.020  1.392
 KWQ  CAC  CAE  aromatic  1.384  0.020  1.384
 KWQ  CAA  CAP  single    1.526  0.020  1.526
 KWQ  CAP  CAB  single    1.526  0.020  1.526
 KWQ  CAA  H1   single    0.970  0.020  1.090
 KWQ  CAA  H2   single    0.970  0.020  1.090
 KWQ  CAA  H3   single    0.970  0.020  1.090
 KWQ  CAP  H4   single    0.970  0.020  1.090
 KWQ  CAB  H5   single    0.970  0.020  1.090
 KWQ  CAB  H6   single    0.970  0.020  1.090
 KWQ  CAB  H7   single    0.970  0.020  1.090
 KWQ  CAI  H8   single    0.970  0.020  1.090
 KWQ  CAI  H9   single    0.970  0.020  1.090
 KWQ  CAQ  H10  single    0.970  0.020  1.090
 KWQ  NAK  H11  single    0.860  0.020  1.020
 KWQ  CAE  H12  single    0.930  0.020  1.080
 KWQ  CAC  H13  single    0.930  0.020  1.080
 KWQ  CAD  H14  single    0.930  0.020  1.080
 KWQ  CAF  H15  single    0.930  0.020  1.080
 KWQ  CAH  H16  single    0.970  0.020  1.090
 KWQ  CAH  H17  single    0.970  0.020  1.090
 KWQ  CAG  H18  single    0.970  0.020  1.090
 KWQ  CAG  H19  single    0.970  0.020  1.090
 KWQ  NAJ  H20  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
 KWQ  H3   CAA  H2   107.70  3.000
 KWQ  H3   CAA  H1   107.65  3.000
 KWQ  H2   CAA  H1   107.74  3.000
 KWQ  H3   CAA  CAP  110.82  3.000
 KWQ  H2   CAA  CAP  111.51  3.000
 KWQ  H1   CAA  CAP  111.23  3.000
 KWQ  H4   CAP  CAI  108.60  3.000
 KWQ  H4   CAP  CAB  108.51  3.000
 KWQ  CAI  CAP  CAB  112.26  3.000
 KWQ  H4   CAP  CAA  107.35  3.000
 KWQ  CAB  CAP  CAA  110.37  3.000
 KWQ  CAI  CAP  CAA  109.62  3.000
 KWQ  H7   CAB  H6   107.17  3.000
 KWQ  H7   CAB  H5   107.67  3.000
 KWQ  H6   CAB  H5   107.53  3.000
 KWQ  H7   CAB  CAP  110.96  3.000
 KWQ  H6   CAB  CAP  112.52  3.000
 KWQ  H5   CAB  CAP  110.76  3.000
 KWQ  H9   CAI  H8   106.72  3.000
 KWQ  H9   CAI  CAQ  108.02  3.000
 KWQ  H8   CAI  CAQ  109.05  3.000
 KWQ  H9   CAI  CAP  109.34  3.000
 KWQ  H8   CAI  CAP  108.06  3.000
 KWQ  CAQ  CAI  CAP  115.33  3.000
 KWQ  H10  CAQ  NAJ  111.66  3.000
 KWQ  H10  CAQ  CAM  107.50  3.000
 KWQ  NAJ  CAQ  CAM  107.29  3.000
 KWQ  H10  CAQ  CAI  108.60  3.000
 KWQ  CAM  CAQ  CAI  111.58  3.000
 KWQ  NAJ  CAQ  CAI  110.19  3.000
 KWQ  CAL  CAM  NAK  109.85  3.000
 KWQ  NAK  CAM  CAQ  124.71  3.000
 KWQ  CAL  CAM  CAQ  125.44  3.000
 KWQ  H11  NAK  CAN  125.09  3.000
 KWQ  H11  NAK  CAM  125.71  3.000
 KWQ  CAN  NAK  CAM  109.19  3.000
 KWQ  CAO  CAN  CAE  122.13  3.000
 KWQ  CAE  CAN  NAK  130.37  3.000
 KWQ  CAO  CAN  NAK  107.51  3.000
 KWQ  H12  CAE  CAC  121.13  3.000
 KWQ  H12  CAE  CAN  121.32  3.000
 KWQ  CAC  CAE  CAN  117.55  3.000
 KWQ  H13  CAC  CAD  119.43  3.000
 KWQ  H13  CAC  CAE  119.31  3.000
 KWQ  CAD  CAC  CAE  121.25  3.000
 KWQ  H14  CAD  CAF  119.71  3.000
 KWQ  H14  CAD  CAC  119.27  3.000
 KWQ  CAF  CAD  CAC  121.02  3.000
 KWQ  H15  CAF  CAO  120.57  3.000
 KWQ  H15  CAF  CAD  120.40  3.000
 KWQ  CAO  CAF  CAD  119.03  3.000
 KWQ  CAL  CAO  CAF  134.29  3.000
 KWQ  CAF  CAO  CAN  119.02  3.000
 KWQ  CAL  CAO  CAN  106.69  3.000
 KWQ  CAH  CAL  CAO  131.30  3.000
 KWQ  CAO  CAL  CAM  106.76  3.000
 KWQ  CAH  CAL  CAM  121.87  3.000
 KWQ  H17  CAH  H16  106.55  3.000
 KWQ  H17  CAH  CAG  109.89  3.000
 KWQ  H16  CAH  CAG  109.82  3.000
 KWQ  H17  CAH  CAL  111.44  3.000
 KWQ  H16  CAH  CAL  111.13  3.000
 KWQ  CAG  CAH  CAL  108.02  3.000
 KWQ  H19  CAG  H18  107.07  3.000
 KWQ  H19  CAG  NAJ  108.10  3.000
 KWQ  H18  CAG  NAJ  112.55  3.000
 KWQ  H19  CAG  CAH  110.26  3.000
 KWQ  H18  CAG  CAH  108.96  3.000
 KWQ  NAJ  CAG  CAH  109.87  3.000
 KWQ  H20  NAJ  CAG  108.96  3.000
 KWQ  H20  NAJ  CAQ  108.75  3.000
 KWQ  CAG  NAJ  CAQ  114.11  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
 KWQ  CONST_01  CAF  CAO  CAL  CAM  180.00   0.0  0
 KWQ  CONST_02  CAN  CAO  CAL  CAM    0.00   0.0  0
 KWQ  CONST_03  CAO  CAN  NAK  CAM    0.00   0.0  0
 KWQ  CONST_04  CAE  CAN  NAK  CAM  180.00   0.0  0
 KWQ  CONST_05  CAO  CAL  CAM  NAK    0.00   0.0  0
 KWQ  CONST_06  CAL  CAO  CAN  NAK    0.00   0.0  0
 KWQ  CONST_07  CAF  CAO  CAN  NAK  180.00   0.0  0
 KWQ  CONST_08  CAC  CAE  CAN  NAK  180.00   0.0  0
 KWQ  CONST_09  CAD  CAF  CAO  CAN    0.00   0.0  0
 KWQ  CONST_10  CAL  CAM  NAK  CAN    0.00   0.0  0
 KWQ  CONST_11  CAD  CAC  CAE  CAN    0.00   0.0  0
 KWQ  CONST_12  CAL  CAO  CAN  CAE  180.00   0.0  0
 KWQ  CONST_13  CAF  CAO  CAN  CAE    0.00   0.0  0
 KWQ  CONST_14  CAF  CAD  CAC  CAE    0.00   0.0  0
 KWQ  CONST_15  CAO  CAF  CAD  CAC    0.00   0.0  0
 KWQ  CONST_16  CAO  CAN  CAE  CAC    0.00   0.0  0
 KWQ  CONST_17  CAL  CAO  CAF  CAD  180.00   0.0  0
 KWQ  CONST_18  H11  NAK  CAM  CAQ    0.00   0.0  0
 KWQ  CONST_19  H12  CAE  CAN  NAK    0.00   0.0  0
 KWQ  CONST_20  H15  CAF  CAO  CAN  180.00   0.0  0
 KWQ  CONST_21  H13  CAC  CAE  CAN  180.00   0.0  0
 KWQ  CONST_22  H14  CAD  CAC  CAE  180.00   0.0  0
 KWQ  Var_01    CAH  CAG  NAJ  CAQ   69.76  30.0  1
 KWQ  Var_02    CAG  CAH  CAL  CAM   16.91  30.0  1
 KWQ  Var_03    NAJ  CAG  CAH  CAL  -49.64  30.0  1
 KWQ  Var_04    CAQ  CAI  CAP  CAA  176.10  30.0  3
 KWQ  Var_05    H5   CAB  CAP  CAA   62.45  30.0  3
 KWQ  Var_06    H1   CAA  CAP  CAB   56.26  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
 KWQ  chir_01  CAQ  NAJ  CAM  CAI  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
 KWQ  plan-1  CAQ  0.020
 KWQ  plan-1  CAM  0.020
 KWQ  plan-1  NAK  0.020
 KWQ  plan-1  CAN  0.020
 KWQ  plan-1  CAE  0.020
 KWQ  plan-1  CAC  0.020
 KWQ  plan-1  CAD  0.020
 KWQ  plan-1  CAF  0.020
 KWQ  plan-1  CAO  0.020
 KWQ  plan-1  CAL  0.020
 KWQ  plan-1  CAH  0.020
 KWQ  plan-1  H11  0.020
 KWQ  plan-1  H12  0.020
 KWQ  plan-1  H13  0.020
 KWQ  plan-1  H14  0.020
 KWQ  plan-1  H15  0.020

