# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:12:44 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: (1~{S})-1-ethyl-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@@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
 KW8  KW8  (1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole  ligand  31  15  .  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_KW8
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
 KW8  CAA  C  CH3   0  -0.682   4.2114  -1.5847   0.2989
 KW8  CAG  C  CH2   0  -0.429   2.7001  -1.4641   0.4389
 KW8  CAO  C  CH1   0  -0.117   2.1079  -0.3021  -0.3615
 KW8  CAL  C  CR5   0   0.331   0.6203  -0.2322  -0.2376
 KW8  NAJ  N  NR15  0  -0.758  -0.2258  -1.3026  -0.3597
 KW8  CAM  C  CR56  0   0.324  -1.5142  -0.8788  -0.1918
 KW8  CAD  C  CR16  0  -0.313  -2.7102  -1.5914  -0.2271
 KW8  CAB  C  CR16  0  -0.288  -3.8818  -0.8855  -0.0198
 KW8  CAC  C  CR16  0  -0.271  -3.8670   0.4981   0.2171
 KW8  CAE  C  CR16  0  -0.377  -2.6773   1.2022   0.2503
 KW8  CAN  C  CR56  0   0.048  -1.4761   0.5155   0.0445
 KW8  CAK  C  CR5   0  -0.031  -0.0995   0.9009   0.0069
 KW8  CAH  C  CH2   0  -0.505   0.5512   2.2363   0.1370
 KW8  CAF  C  CH2   0  -0.307   1.9637   2.1351  -0.4284
 KW8  NAI  N  NH1   0  -0.616   2.6371   0.9670   0.1214
 KW8  H1   H  HCH3  0   0.223   4.5035  -1.7020  -0.7464
 KW8  H2   H  HCH3  0   0.225   4.7333  -0.7134   0.6967
 KW8  H3   H  HCH3  0   0.239   4.5789  -2.4548   0.8428
 KW8  H4   H  HCH2  0   0.218   2.2462  -2.3997   0.1009
 KW8  H5   H  HCH2  0   0.227   2.4249  -1.3418   1.4897
 KW8  H6   H  HCH1  0   0.221   2.3545  -0.4693  -1.4265
 KW8  H7   H  HNR5  0   0.401   0.0507  -2.2507  -0.5498
 KW8  H8   H  HCR6  0   0.255  -2.7259  -2.6590  -0.4076
 KW8  H9   H  HCR6  0   0.246  -4.8281  -1.4112  -0.0426
 KW8  H10  H  HCR6  0   0.243  -4.8029   1.0181   0.3768
 KW8  H11  H  HCR6  0   0.239  -2.6766   2.2704   0.4311
 KW8  H12  H  HCH2  0   0.231  -0.0083   3.0014  -0.4083
 KW8  H13  H  HCH2  0   0.230   0.5870   2.5620   1.1818
 KW8  H14  H  HCH2  0   0.198   1.9087   2.1109  -1.5279
 KW8  H15  H  HCH2  0   0.237   2.5427   3.0188  -0.1571
 KW8  H16  H  HNH1  0   0.358   3.6211   1.0182  -0.1060

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
 KW8  CAH  CAF  single    1.525  0.020  1.525
 KW8  CAH  CAK  single    1.491  0.020  1.491
 KW8  CAE  CAC  aromatic  1.383  0.020  1.383
 KW8  CAE  CAN  aromatic  1.399  0.020  1.399
 KW8  CAF  NAI  single    1.456  0.020  1.456
 KW8  CAC  CAB  aromatic  1.404  0.020  1.404
 KW8  CAK  CAN  aromatic  1.430  0.020  1.430
 KW8  CAK  CAL  aromatic  1.365  0.020  1.365
 KW8  CAN  CAM  aromatic  1.415  0.020  1.415
 KW8  NAI  CAO  single    1.457  0.020  1.457
 KW8  CAB  CAD  aromatic  1.384  0.020  1.384
 KW8  CAL  CAO  single    1.494  0.020  1.494
 KW8  CAL  NAJ  aromatic  1.370  0.020  1.370
 KW8  CAM  CAD  aromatic  1.393  0.020  1.393
 KW8  CAM  NAJ  aromatic  1.367  0.020  1.367
 KW8  CAO  CAG  single    1.530  0.020  1.530
 KW8  CAG  CAA  single    1.523  0.020  1.523
 KW8  CAA  H1   single    0.970  0.020  1.090
 KW8  CAA  H2   single    0.970  0.020  1.090
 KW8  CAA  H3   single    0.970  0.020  1.090
 KW8  CAG  H4   single    0.970  0.020  1.090
 KW8  CAG  H5   single    0.970  0.020  1.090
 KW8  CAO  H6   single    0.970  0.020  1.090
 KW8  NAJ  H7   single    0.860  0.020  1.020
 KW8  CAD  H8   single    0.930  0.020  1.080
 KW8  CAB  H9   single    0.930  0.020  1.080
 KW8  CAC  H10  single    0.930  0.020  1.080
 KW8  CAE  H11  single    0.930  0.020  1.080
 KW8  CAH  H12  single    0.970  0.020  1.090
 KW8  CAH  H13  single    0.970  0.020  1.090
 KW8  CAF  H14  single    0.970  0.020  1.090
 KW8  CAF  H15  single    0.970  0.020  1.090
 KW8  NAI  H16  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
 KW8  H3   CAA  H2   107.12  3.000
 KW8  H3   CAA  H1   107.56  3.000
 KW8  H2   CAA  H1   107.88  3.000
 KW8  H3   CAA  CAG  110.61  3.000
 KW8  H2   CAA  CAG  112.22  3.000
 KW8  H1   CAA  CAG  111.23  3.000
 KW8  H5   CAG  H4   106.76  3.000
 KW8  H5   CAG  CAO  108.69  3.000
 KW8  H4   CAG  CAO  109.11  3.000
 KW8  H5   CAG  CAA  110.32  3.000
 KW8  H4   CAG  CAA  108.41  3.000
 KW8  CAO  CAG  CAA  113.34  3.000
 KW8  H6   CAO  NAI  111.70  3.000
 KW8  H6   CAO  CAL  107.99  3.000
 KW8  NAI  CAO  CAL  107.05  3.000
 KW8  H6   CAO  CAG  107.62  3.000
 KW8  CAL  CAO  CAG  112.17  3.000
 KW8  NAI  CAO  CAG  110.33  3.000
 KW8  CAK  CAL  NAJ  109.82  3.000
 KW8  NAJ  CAL  CAO  124.81  3.000
 KW8  CAK  CAL  CAO  125.37  3.000
 KW8  H7   NAJ  CAM  125.08  3.000
 KW8  H7   NAJ  CAL  125.71  3.000
 KW8  CAM  NAJ  CAL  109.21  3.000
 KW8  CAN  CAM  CAD  122.12  3.000
 KW8  CAD  CAM  NAJ  130.38  3.000
 KW8  CAN  CAM  NAJ  107.50  3.000
 KW8  H8   CAD  CAB  121.04  3.000
 KW8  H8   CAD  CAM  121.41  3.000
 KW8  CAB  CAD  CAM  117.54  3.000
 KW8  H9   CAB  CAC  119.43  3.000
 KW8  H9   CAB  CAD  119.29  3.000
 KW8  CAC  CAB  CAD  121.28  3.000
 KW8  H10  CAC  CAE  119.72  3.000
 KW8  H10  CAC  CAB  119.29  3.000
 KW8  CAE  CAC  CAB  121.00  3.000
 KW8  H11  CAE  CAN  120.54  3.000
 KW8  H11  CAE  CAC  120.43  3.000
 KW8  CAN  CAE  CAC  119.03  3.000
 KW8  CAK  CAN  CAE  134.28  3.000
 KW8  CAK  CAN  CAM  106.69  3.000
 KW8  CAE  CAN  CAM  119.03  3.000
 KW8  CAH  CAK  CAN  131.24  3.000
 KW8  CAN  CAK  CAL  106.78  3.000
 KW8  CAH  CAK  CAL  121.94  3.000
 KW8  H13  CAH  H12  106.52  3.000
 KW8  H13  CAH  CAF  110.07  3.000
 KW8  H12  CAH  CAF  109.60  3.000
 KW8  H13  CAH  CAK  111.34  3.000
 KW8  H12  CAH  CAK  111.09  3.000
 KW8  CAF  CAH  CAK  108.20  3.000
 KW8  H15  CAF  H14  107.02  3.000
 KW8  H15  CAF  NAI  108.09  3.000
 KW8  H14  CAF  NAI  112.49  3.000
 KW8  H15  CAF  CAH  110.22  3.000
 KW8  H14  CAF  CAH  108.99  3.000
 KW8  NAI  CAF  CAH  109.98  3.000
 KW8  H16  NAI  CAF  108.94  3.000
 KW8  H16  NAI  CAO  108.84  3.000
 KW8  CAF  NAI  CAO  113.92  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
 KW8  CONST_01  CAE  CAN  CAK  CAL  180.00   0.0  0
 KW8  CONST_02  CAM  CAN  CAK  CAL    0.00   0.0  0
 KW8  CONST_03  CAN  CAM  NAJ  CAL    0.00   0.0  0
 KW8  CONST_04  CAD  CAM  NAJ  CAL  180.00   0.0  0
 KW8  CONST_05  CAN  CAK  CAL  NAJ    0.00   0.0  0
 KW8  CONST_06  CAE  CAN  CAM  NAJ  180.00   0.0  0
 KW8  CONST_07  CAK  CAN  CAM  NAJ    0.00   0.0  0
 KW8  CONST_08  CAB  CAD  CAM  NAJ  180.00   0.0  0
 KW8  CONST_09  CAC  CAE  CAN  CAM    0.00   0.0  0
 KW8  CONST_10  CAC  CAB  CAD  CAM    0.00   0.0  0
 KW8  CONST_11  CAK  CAL  NAJ  CAM    0.00   0.0  0
 KW8  CONST_12  CAE  CAC  CAB  CAD    0.00   0.0  0
 KW8  CONST_13  CAE  CAN  CAM  CAD    0.00   0.0  0
 KW8  CONST_14  CAK  CAN  CAM  CAD  180.00   0.0  0
 KW8  CONST_15  CAN  CAE  CAC  CAB    0.00   0.0  0
 KW8  CONST_16  CAN  CAM  CAD  CAB    0.00   0.0  0
 KW8  CONST_17  CAK  CAN  CAE  CAC  180.00   0.0  0
 KW8  CONST_18  H7   NAJ  CAL  CAO    0.00   0.0  0
 KW8  CONST_19  H8   CAD  CAM  NAJ    0.00   0.0  0
 KW8  CONST_20  H11  CAE  CAN  CAM  180.00   0.0  0
 KW8  CONST_21  H9   CAB  CAD  CAM  180.00   0.0  0
 KW8  CONST_22  H10  CAC  CAB  CAD  180.00   0.0  0
 KW8  Var_01    CAH  CAF  NAI  CAO   69.97  30.0  1
 KW8  Var_02    CAF  CAH  CAK  CAL   15.82  30.0  1
 KW8  Var_03    NAI  CAF  CAH  CAK  -48.60  30.0  1
 KW8  Var_04    H1   CAA  CAG  CAO  -57.55  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
 KW8  chir_01  CAO  NAI  CAL  CAG  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
 KW8  plan-1  CAO  0.020
 KW8  plan-1  CAL  0.020
 KW8  plan-1  NAJ  0.020
 KW8  plan-1  CAM  0.020
 KW8  plan-1  CAD  0.020
 KW8  plan-1  CAB  0.020
 KW8  plan-1  CAC  0.020
 KW8  plan-1  CAE  0.020
 KW8  plan-1  CAN  0.020
 KW8  plan-1  CAK  0.020
 KW8  plan-1  CAH  0.020
 KW8  plan-1  H7   0.020
 KW8  plan-1  H8   0.020
 KW8  plan-1  H9   0.020
 KW8  plan-1  H10  0.020
 KW8  plan-1  H11  0.020

