# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 09:23:46 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: (1~{S})-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
 QGK  QGK  (1~{S})-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_QGK
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
 QGK  CAN  C  CR56  0   0.045  18.2789   3.4589   -7.3234
 QGK  CAL  C  CR5   0   0.323  17.5164   1.3808   -7.6821
 QGK  CAB  C  CR16  0  -0.289  19.6574   4.4882   -5.1337
 QGK  CAC  C  CR16  0  -0.271  19.3439   5.3071   -6.2300
 QGK  CAM  C  CR56  0   0.323  18.6023   2.6522   -6.2067
 QGK  CAO  C  CH1   0  -0.130  16.8794   0.1824   -8.3068
 QGK  NAJ  N  NR15  0  -0.756  18.1243   1.3958   -6.4551
 QGK  CAD  C  CR16  0  -0.311  19.2924   3.1540   -5.1062
 QGK  CAE  C  CR16  0  -0.376  18.6591   4.8051   -7.3213
 QGK  CAK  C  CR5   0  -0.025  17.5823   2.6203   -8.2488
 QGK  CAH  C  CH2   0  -0.502  16.9772   2.9143   -9.5804
 QGK  CAF  C  CH2   0  -0.307  16.0242   1.7768   -9.9365
 QGK  NAI  N  NH1   0  -0.608  16.6783   0.4949   -9.7160
 QGK  H1   H  HCR6  0   0.246  20.1943   4.9084   -4.2930
 QGK  H2   H  HCR6  0   0.243  19.6455   6.3467   -6.2179
 QGK  H6   H  HCH1  0   0.226  15.9202  -0.0041   -7.7920
 QGK  H7   H  HNR5  0   0.403  18.2067   0.6109   -5.8310
 QGK  H8   H  HCR6  0   0.255  19.5372   2.5243   -4.2598
 QGK  H9   H  HCR6  0   0.238  18.4224   5.4465   -8.1617
 QGK  H10  H  HCH2  0   0.230  17.7486   3.0124  -10.3515
 QGK  H11  H  HCH2  0   0.231  16.4302   3.8610   -9.5649
 QGK  H12  H  HCH2  0   0.237  15.7369   1.8396  -10.9867
 QGK  H13  H  HCH2  0   0.197  15.1024   1.8847   -9.3434
 QGK  H14  H  HNH1  0   0.355  16.1227  -0.2420  -10.1306
 QGK  CAG  C  CH3   0  -0.677  17.7339  -1.0715   -8.1728
 QGK  H3   H  HCH3  0   0.228  17.8579  -1.3635   -7.1294
 QGK  H4   H  HCH3  0   0.242  17.2588  -1.9095   -8.6848
 QGK  H5   H  HCH3  0   0.230  18.7213  -0.9181   -8.6089

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
 QGK  CAF  NAI  single    1.456  0.020  1.456
 QGK  CAF  CAH  single    1.526  0.020  1.526
 QGK  NAI  CAO  single    1.457  0.020  1.457
 QGK  CAH  CAK  single    1.492  0.020  1.492
 QGK  CAO  CAG  single    1.523  0.020  1.523
 QGK  CAO  CAL  single    1.494  0.020  1.494
 QGK  CAK  CAL  aromatic  1.364  0.020  1.364
 QGK  CAK  CAN  aromatic  1.430  0.020  1.430
 QGK  CAL  NAJ  aromatic  1.369  0.020  1.369
 QGK  CAE  CAN  aromatic  1.399  0.020  1.399
 QGK  CAE  CAC  aromatic  1.383  0.020  1.383
 QGK  CAN  CAM  aromatic  1.415  0.020  1.415
 QGK  NAJ  CAM  aromatic  1.367  0.020  1.367
 QGK  CAC  CAB  aromatic  1.404  0.020  1.404
 QGK  CAM  CAD  aromatic  1.393  0.020  1.393
 QGK  CAB  CAD  aromatic  1.384  0.020  1.384
 QGK  CAB  H1   single    0.930  0.020  1.080
 QGK  CAC  H2   single    0.930  0.020  1.080
 QGK  CAG  H3   single    0.970  0.020  1.090
 QGK  CAG  H4   single    0.970  0.020  1.090
 QGK  CAG  H5   single    0.970  0.020  1.090
 QGK  CAO  H6   single    0.970  0.020  1.090
 QGK  NAJ  H7   single    0.860  0.020  1.020
 QGK  CAD  H8   single    0.930  0.020  1.080
 QGK  CAE  H9   single    0.930  0.020  1.080
 QGK  CAH  H10  single    0.970  0.020  1.090
 QGK  CAH  H11  single    0.970  0.020  1.090
 QGK  CAF  H12  single    0.970  0.020  1.090
 QGK  CAF  H13  single    0.970  0.020  1.090
 QGK  NAI  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
 QGK  CAK  CAN  CAE  134.25  3.000
 QGK  CAE  CAN  CAM  119.03  3.000
 QGK  CAK  CAN  CAM  106.72  3.000
 QGK  CAK  CAL  NAJ  109.92  3.000
 QGK  NAJ  CAL  CAO  124.94  3.000
 QGK  CAK  CAL  CAO  125.14  3.000
 QGK  H1   CAB  CAD  119.33  3.000
 QGK  H1   CAB  CAC  119.40  3.000
 QGK  CAD  CAB  CAC  121.27  3.000
 QGK  H2   CAC  CAE  119.70  3.000
 QGK  H2   CAC  CAB  119.29  3.000
 QGK  CAE  CAC  CAB  121.01  3.000
 QGK  CAD  CAM  NAJ  130.40  3.000
 QGK  CAD  CAM  CAN  122.10  3.000
 QGK  NAJ  CAM  CAN  107.50  3.000
 QGK  H6   CAO  NAI  111.53  3.000
 QGK  H6   CAO  CAG  107.88  3.000
 QGK  NAI  CAO  CAG  109.81  3.000
 QGK  H6   CAO  CAL  108.11  3.000
 QGK  CAG  CAO  CAL  112.61  3.000
 QGK  NAI  CAO  CAL  106.93  3.000
 QGK  H7   NAJ  CAM  125.14  3.000
 QGK  H7   NAJ  CAL  125.70  3.000
 QGK  CAM  NAJ  CAL  109.16  3.000
 QGK  H8   CAD  CAM  121.34  3.000
 QGK  H8   CAD  CAB  121.11  3.000
 QGK  CAM  CAD  CAB  117.55  3.000
 QGK  H9   CAE  CAC  120.37  3.000
 QGK  H9   CAE  CAN  120.60  3.000
 QGK  CAC  CAE  CAN  119.02  3.000
 QGK  CAH  CAK  CAL  122.01  3.000
 QGK  CAL  CAK  CAN  106.71  3.000
 QGK  CAH  CAK  CAN  131.27  3.000
 QGK  H11  CAH  H10  106.54  3.000
 QGK  H11  CAH  CAF  109.65  3.000
 QGK  H10  CAH  CAF  110.02  3.000
 QGK  H11  CAH  CAK  111.16  3.000
 QGK  H10  CAH  CAK  111.12  3.000
 QGK  CAF  CAH  CAK  108.34  3.000
 QGK  H13  CAF  H12  107.00  3.000
 QGK  H13  CAF  NAI  112.38  3.000
 QGK  H12  CAF  NAI  108.35  3.000
 QGK  H13  CAF  CAH  108.90  3.000
 QGK  H12  CAF  CAH  110.26  3.000
 QGK  NAI  CAF  CAH  109.90  3.000
 QGK  H14  NAI  CAF  109.42  3.000
 QGK  H14  NAI  CAO  108.42  3.000
 QGK  CAF  NAI  CAO  113.40  3.000
 QGK  H5   CAG  H4   108.34  3.000
 QGK  H5   CAG  H3   108.51  3.000
 QGK  H4   CAG  H3   107.03  3.000
 QGK  H5   CAG  CAO  110.92  3.000
 QGK  H4   CAG  CAO  110.29  3.000
 QGK  H3   CAG  CAO  111.61  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
 QGK  CONST_01  NAJ  CAL  CAK  CAN     0.00   0.0  0
 QGK  CONST_02  CAB  CAC  CAE  CAN     0.00   0.0  0
 QGK  CONST_03  CAL  NAJ  CAM  CAN     0.00   0.0  0
 QGK  CONST_04  CAB  CAD  CAM  CAN     0.00   0.0  0
 QGK  CONST_05  CAE  CAN  CAK  CAL   180.00   0.0  0
 QGK  CONST_06  CAM  CAN  CAK  CAL     0.00   0.0  0
 QGK  CONST_07  CAD  CAM  NAJ  CAL   180.00   0.0  0
 QGK  CONST_08  NAJ  CAM  CAD  CAB   180.00   0.0  0
 QGK  CONST_09  CAK  CAN  CAE  CAC   180.00   0.0  0
 QGK  CONST_10  CAM  CAN  CAE  CAC     0.00   0.0  0
 QGK  CONST_11  CAM  CAD  CAB  CAC     0.00   0.0  0
 QGK  CONST_12  CAK  CAL  NAJ  CAM     0.00   0.0  0
 QGK  CONST_13  CAK  CAN  CAM  NAJ     0.00   0.0  0
 QGK  CONST_14  CAE  CAN  CAM  NAJ   180.00   0.0  0
 QGK  CONST_15  CAK  CAN  CAM  CAD   180.00   0.0  0
 QGK  CONST_16  CAE  CAN  CAM  CAD     0.00   0.0  0
 QGK  CONST_17  CAE  CAC  CAB  CAD     0.00   0.0  0
 QGK  CONST_18  H2   CAC  CAE  CAN   180.00   0.0  0
 QGK  CONST_19  H7   NAJ  CAM  CAN   180.00   0.0  0
 QGK  CONST_20  H8   CAD  CAM  CAN   180.00   0.0  0
 QGK  CONST_21  H9   CAE  CAC  CAB   180.00   0.0  0
 QGK  CONST_22  H1   CAB  CAD  CAM   180.00   0.0  0
 QGK  Var_01    CAF  CAH  CAK  CAN  -163.70  30.0  1
 QGK  Var_02    CAH  CAF  NAI  CAO    70.56  30.0  1
 QGK  Var_03    NAI  CAF  CAH  CAK   -47.93  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
 QGK  chir_01  CAO  NAI  CAG  CAL  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
 QGK  plan-1  CAN  0.020
 QGK  plan-1  CAL  0.020
 QGK  plan-1  CAB  0.020
 QGK  plan-1  CAC  0.020
 QGK  plan-1  CAM  0.020
 QGK  plan-1  CAO  0.020
 QGK  plan-1  NAJ  0.020
 QGK  plan-1  CAD  0.020
 QGK  plan-1  CAE  0.020
 QGK  plan-1  CAK  0.020
 QGK  plan-1  CAH  0.020
 QGK  plan-1  H1   0.020
 QGK  plan-1  H2   0.020
 QGK  plan-1  H7   0.020
 QGK  plan-1  H8   0.020
 QGK  plan-1  H9   0.020

