# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 08:40:31 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 QGH  QGH  (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole  ligand  28  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QGH
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
 QGH  CAA  C  CH3   0  -0.671  15.8064  -0.3460   -7.6539
 QGH  CAN  C  CH1   0  -0.162  17.0470   0.1578   -8.4001
 QGH  CAK  C  CR5   0   0.326  17.6363   1.3637   -7.7475
 QGH  NAI  N  NR15  0  -0.751  18.2248   1.3679   -6.5110
 QGH  CAL  C  CR56  0   0.325  18.6592   2.6321   -6.2259
 QGH  CAD  C  CR16  0  -0.312  19.3220   3.1276   -5.1059
 QGH  CAB  C  CR16  0  -0.289  19.6435   4.4733   -5.0957
 QGH  CAC  C  CR16  0  -0.271  19.3145   5.3094   -6.1741
 QGH  CAE  C  CR16  0  -0.377  18.6582   4.8131   -7.2854
 QGH  CAM  C  CR56  0   0.045  18.3218   3.4561   -7.3261
 QGH  CAJ  C  CR5   0  -0.033  17.6667   2.6183   -8.2825
 QGH  CAG  C  CH2   0  -0.502  17.0725   2.9221   -9.6170
 QGH  CAF  C  CH2   0  -0.312  16.1405   1.7766  -10.0014
 QGH  NAH  N  NH1   0  -0.604  16.8147   0.5007   -9.7993
 QGH  H1   H  HCH3  0   0.228  16.0443  -0.6206   -6.6251
 QGH  H2   H  HCH3  0   0.230  15.0208   0.4098   -7.6240
 QGH  H3   H  HCH3  0   0.236  15.4105  -1.2356   -8.1465
 QGH  H4   H  HCH1  0   0.254  17.7916  -0.6473   -8.3824
 QGH  H5   H  HNR5  0   0.403  18.3477   0.5638   -5.9183
 QGH  H6   H  HCR6  0   0.255  19.5787   2.4846   -4.2733
 QGH  H7   H  HCR6  0   0.246  20.1574   4.8891   -4.2387
 QGH  H8   H  HCR6  0   0.243  19.5818   6.3575   -6.1321
 QGH  H9   H  HCR6  0   0.238  18.4109   5.4675   -8.1128
 QGH  H10  H  HCH2  0   0.229  17.8528   3.0384  -10.3766
 QGH  H11  H  HCH2  0   0.231  16.5124   3.8608   -9.5984
 QGH  H12  H  HCH2  0   0.237  15.8683   1.8503  -11.0549
 QGH  H13  H  HCH2  0   0.201  15.2076   1.8706   -9.4265
 QGH  H14  H  HNH1  0   0.355  16.2830  -0.2410  -10.2358

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
 QGH  CAF  NAH  single    1.457  0.020  1.457
 QGH  CAF  CAG  single    1.526  0.020  1.526
 QGH  NAH  CAN  single    1.459  0.020  1.459
 QGH  CAG  CAJ  single    1.492  0.020  1.492
 QGH  CAN  CAA  single    1.533  0.020  1.533
 QGH  CAN  CAK  single    1.492  0.020  1.492
 QGH  CAJ  CAK  aromatic  1.364  0.020  1.364
 QGH  CAJ  CAM  aromatic  1.430  0.020  1.430
 QGH  CAK  NAI  aromatic  1.369  0.020  1.369
 QGH  CAE  CAM  aromatic  1.399  0.020  1.399
 QGH  CAE  CAC  aromatic  1.383  0.020  1.383
 QGH  CAM  CAL  aromatic  1.415  0.020  1.415
 QGH  NAI  CAL  aromatic  1.367  0.020  1.367
 QGH  CAL  CAD  aromatic  1.393  0.020  1.393
 QGH  CAC  CAB  aromatic  1.404  0.020  1.404
 QGH  CAD  CAB  aromatic  1.384  0.020  1.384
 QGH  CAA  H1   single    0.970  0.020  1.090
 QGH  CAA  H2   single    0.970  0.020  1.090
 QGH  CAA  H3   single    0.970  0.020  1.090
 QGH  CAN  H4   single    0.970  0.020  1.090
 QGH  NAI  H5   single    0.860  0.020  1.020
 QGH  CAD  H6   single    0.930  0.020  1.080
 QGH  CAB  H7   single    0.930  0.020  1.080
 QGH  CAC  H8   single    0.930  0.020  1.080
 QGH  CAE  H9   single    0.930  0.020  1.080
 QGH  CAG  H10  single    0.970  0.020  1.090
 QGH  CAG  H11  single    0.970  0.020  1.090
 QGH  CAF  H12  single    0.970  0.020  1.090
 QGH  CAF  H13  single    0.970  0.020  1.090
 QGH  NAH  H14  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
 QGH  H3   CAA  H2   108.42  3.000
 QGH  H3   CAA  H1   107.43  3.000
 QGH  H2   CAA  H1   107.80  3.000
 QGH  H3   CAA  CAN  109.99  3.000
 QGH  H2   CAA  CAN  111.63  3.000
 QGH  H1   CAA  CAN  111.42  3.000
 QGH  H4   CAN  NAH  107.22  3.000
 QGH  H4   CAN  CAK  108.54  3.000
 QGH  NAH  CAN  CAK  106.99  3.000
 QGH  H4   CAN  CAA  107.48  3.000
 QGH  CAK  CAN  CAA  111.86  3.000
 QGH  NAH  CAN  CAA  114.53  3.000
 QGH  CAJ  CAK  NAI  109.98  3.000
 QGH  NAI  CAK  CAN  124.54  3.000
 QGH  CAJ  CAK  CAN  125.48  3.000
 QGH  H5   NAI  CAL  125.26  3.000
 QGH  H5   NAI  CAK  125.58  3.000
 QGH  CAL  NAI  CAK  109.13  3.000
 QGH  CAM  CAL  CAD  122.11  3.000
 QGH  CAD  CAL  NAI  130.40  3.000
 QGH  CAM  CAL  NAI  107.49  3.000
 QGH  H6   CAD  CAB  121.11  3.000
 QGH  H6   CAD  CAL  121.33  3.000
 QGH  CAB  CAD  CAL  117.56  3.000
 QGH  H7   CAB  CAC  119.39  3.000
 QGH  H7   CAB  CAD  119.33  3.000
 QGH  CAC  CAB  CAD  121.28  3.000
 QGH  H8   CAC  CAE  119.73  3.000
 QGH  H8   CAC  CAB  119.28  3.000
 QGH  CAE  CAC  CAB  120.99  3.000
 QGH  H9   CAE  CAM  120.59  3.000
 QGH  H9   CAE  CAC  120.35  3.000
 QGH  CAM  CAE  CAC  119.06  3.000
 QGH  CAJ  CAM  CAE  134.26  3.000
 QGH  CAE  CAM  CAL  119.01  3.000
 QGH  CAJ  CAM  CAL  106.73  3.000
 QGH  CAG  CAJ  CAM  131.39  3.000
 QGH  CAM  CAJ  CAK  106.66  3.000
 QGH  CAG  CAJ  CAK  121.95  3.000
 QGH  H11  CAG  H10  106.59  3.000
 QGH  H11  CAG  CAF  109.63  3.000
 QGH  H10  CAG  CAF  109.89  3.000
 QGH  H11  CAG  CAJ  111.32  3.000
 QGH  H10  CAG  CAJ  110.99  3.000
 QGH  CAF  CAG  CAJ  108.40  3.000
 QGH  H13  CAF  H12  106.71  3.000
 QGH  H13  CAF  NAH  113.25  3.000
 QGH  H12  CAF  NAH  107.98  3.000
 QGH  H13  CAF  CAG  108.80  3.000
 QGH  H12  CAF  CAG  110.18  3.000
 QGH  NAH  CAF  CAG  109.86  3.000
 QGH  H14  NAH  CAF  109.81  3.000
 QGH  H14  NAH  CAN  108.97  3.000
 QGH  CAF  NAH  CAN  114.36  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
 QGH  CONST_01  CAE  CAM  CAJ  CAK  180.00   0.0  0
 QGH  CONST_02  CAL  CAM  CAJ  CAK    0.00   0.0  0
 QGH  CONST_03  CAM  CAL  NAI  CAK    0.00   0.0  0
 QGH  CONST_04  CAD  CAL  NAI  CAK  180.00   0.0  0
 QGH  CONST_05  CAM  CAJ  CAK  NAI    0.00   0.0  0
 QGH  CONST_06  CAJ  CAM  CAL  NAI    0.00   0.0  0
 QGH  CONST_07  CAE  CAM  CAL  NAI  180.00   0.0  0
 QGH  CONST_08  CAB  CAD  CAL  NAI  180.00   0.0  0
 QGH  CONST_09  CAC  CAE  CAM  CAL    0.00   0.0  0
 QGH  CONST_10  CAJ  CAK  NAI  CAL    0.00   0.0  0
 QGH  CONST_11  CAC  CAB  CAD  CAL    0.00   0.0  0
 QGH  CONST_12  CAJ  CAM  CAL  CAD  180.00   0.0  0
 QGH  CONST_13  CAE  CAM  CAL  CAD    0.00   0.0  0
 QGH  CONST_14  CAE  CAC  CAB  CAD    0.00   0.0  0
 QGH  CONST_15  CAM  CAE  CAC  CAB    0.00   0.0  0
 QGH  CONST_16  CAM  CAL  CAD  CAB    0.00   0.0  0
 QGH  CONST_17  CAJ  CAM  CAE  CAC  180.00   0.0  0
 QGH  CONST_18  H5   NAI  CAK  CAN    0.00   0.0  0
 QGH  CONST_19  H6   CAD  CAL  NAI    0.00   0.0  0
 QGH  CONST_20  H9   CAE  CAM  CAL  180.00   0.0  0
 QGH  CONST_21  H7   CAB  CAD  CAL  180.00   0.0  0
 QGH  CONST_22  H8   CAC  CAB  CAD  180.00   0.0  0
 QGH  Var_01    CAG  CAF  NAH  CAN   69.33  30.0  1
 QGH  Var_02    CAF  CAG  CAJ  CAK   16.45  30.0  1
 QGH  Var_03    NAH  CAF  CAG  CAJ  -48.28  30.0  1

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
 QGH  chir_01  CAN  NAH  CAA  CAK  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
 QGH  plan-1  CAN  0.020
 QGH  plan-1  CAK  0.020
 QGH  plan-1  NAI  0.020
 QGH  plan-1  CAL  0.020
 QGH  plan-1  CAD  0.020
 QGH  plan-1  CAB  0.020
 QGH  plan-1  CAC  0.020
 QGH  plan-1  CAE  0.020
 QGH  plan-1  CAM  0.020
 QGH  plan-1  CAJ  0.020
 QGH  plan-1  CAG  0.020
 QGH  plan-1  H5   0.020
 QGH  plan-1  H6   0.020
 QGH  plan-1  H7   0.020
 QGH  plan-1  H8   0.020
 QGH  plan-1  H9   0.020

