# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 03:24:52 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
#
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
 2LW  2LW  1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone  ligand  30  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2LW
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
 2LW  CAH  C   C     0  -0.320  -3.1474  -0.8682   0.8895
 2LW  CAG  C   C     0  -0.519  -2.3532  -1.9455   0.1531
 2LW  CAM  C   CR56  0   0.328  -0.9362  -1.5042   0.0959
 2LW  NAJ  N   NR15  0  -0.684   0.1293  -2.2910  -0.2341
 2LW  CAO  C   CR56  0   0.203   1.2663  -1.5365  -0.2159
 2LW  CAE  C   CR16  0  -0.265   2.5873  -1.8960  -0.4598
 2LW  CAD  C   CR16  0  -0.329   3.5520  -0.9145  -0.3549
 2LW  CAL  C   CR6   0   0.095   3.1883   0.3973  -0.0252
 2LW  CL   CL  CL    0  -0.149   4.4414   1.5967   0.0570
 2LW  CAF  C   CR16  0  -0.501   1.8885   0.7740   0.2233
 2LW  CAP  C   CR56  0   0.272   0.8999  -0.2138   0.1320
 2LW  CAN  C   CR56  0  -0.041  -0.5159  -0.2251   0.3229
 2LW  CAI  C   C     0  -0.400  -1.4500   0.8873   0.6744
 2LW  NAQ  N   NR6   0  -0.425  -2.8168   0.4648   0.4004
 2LW  CAK  C   C     0   0.451  -3.6945   1.2874  -0.2115
 2LW  OAB  O   O     0  -0.236  -3.3963   2.4327  -0.5324
 2LW  CAA  C   CH3   0  -0.864  -5.0547   0.7272  -0.5581
 2LW  H1   H   H     0   0.283  -4.2113  -1.0476   0.7865
 2LW  H2   H   H     0   0.277  -2.9065  -0.8996   1.9553
 2LW  H3   H   H     0   0.244  -2.4557  -2.8947   0.6836
 2LW  H4   H   H     0   0.268  -2.7524  -2.0911  -0.8552
 2LW  H5   H   HNR5  0   0.399   0.0902  -3.2831  -0.4086
 2LW  H6   H   HCR6  0   0.275   2.8592  -2.9119  -0.7161
 2LW  H7   H   HCR6  0   0.252   4.5911  -1.1551  -0.5337
 2LW  H8   H   HCR6  0   0.246   1.6439   1.7986   0.4739
 2LW  H9   H   H     0   0.209  -1.3585   1.1644   1.7312
 2LW  H10  H   H     0   0.266  -1.2176   1.7801   0.0959
 2LW  H11  H   HCH3  0   0.246  -5.6744   0.6341   0.3365
 2LW  H12  H   HCH3  0   0.217  -5.5549   1.4039  -1.2459
 2LW  H13  H   HCH3  0   0.201  -5.0058  -0.2596  -1.0177

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
 2LW  CAE  CAO  aromatic  1.391  0.020  1.391
 2LW  CAE  CAD  aromatic  1.380  0.020  1.380
 2LW  NAJ  CAO  aromatic  1.365  0.020  1.365
 2LW  NAJ  CAM  aromatic  1.365  0.020  1.365
 2LW  CAO  CAP  aromatic  1.416  0.020  1.416
 2LW  CAG  CAM  single    1.485  0.020  1.485
 2LW  CAG  CAH  single    1.528  0.020  1.528
 2LW  CAD  CAL  aromatic  1.401  0.020  1.401
 2LW  CAM  CAN  aromatic  1.365  0.020  1.365
 2LW  OAB  CAK  double    1.226  0.020  1.226
 2LW  CAK  CAA  single    1.511  0.020  1.511
 2LW  CAK  NAQ  single    1.350  0.020  1.350
 2LW  CAP  CAN  aromatic  1.429  0.020  1.429
 2LW  CAP  CAF  aromatic  1.401  0.020  1.401
 2LW  CAL  CAF  aromatic  1.376  0.020  1.376
 2LW  CAL  CL   single    1.737  0.020  1.737
 2LW  CAN  CAI  single    1.495  0.020  1.495
 2LW  NAQ  CAH  single    1.458  0.020  1.458
 2LW  NAQ  CAI  single    1.457  0.020  1.457
 2LW  CAH  H1   single    0.970  0.020  1.090
 2LW  CAH  H2   single    0.970  0.020  1.090
 2LW  CAG  H3   single    0.970  0.020  1.090
 2LW  CAG  H4   single    0.970  0.020  1.090
 2LW  NAJ  H5   single    0.860  0.020  1.020
 2LW  CAE  H6   single    0.930  0.020  1.080
 2LW  CAD  H7   single    0.930  0.020  1.080
 2LW  CAF  H8   single    0.930  0.020  1.080
 2LW  CAI  H9   single    0.970  0.020  1.090
 2LW  CAI  H10  single    0.970  0.020  1.090
 2LW  CAA  H11  single    0.970  0.020  1.090
 2LW  CAA  H12  single    0.970  0.020  1.090
 2LW  CAA  H13  single    0.970  0.020  1.090

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
 2LW  H2   CAH  H1   107.71  3.000
 2LW  H2   CAH  NAQ  107.66  3.000
 2LW  H1   CAH  NAQ  110.00  3.000
 2LW  H2   CAH  CAG  109.59  3.000
 2LW  H1   CAH  CAG  110.35  3.000
 2LW  NAQ  CAH  CAG  111.42  3.000
 2LW  H4   CAG  H3   107.32  3.000
 2LW  H4   CAG  CAM  110.62  3.000
 2LW  H3   CAG  CAM  111.49  3.000
 2LW  H4   CAG  CAH  110.40  3.000
 2LW  H3   CAG  CAH  109.26  3.000
 2LW  CAM  CAG  CAH  107.76  3.000
 2LW  CAN  CAM  NAJ  109.87  3.000
 2LW  CAN  CAM  CAG  124.44  3.000
 2LW  NAJ  CAM  CAG  125.65  3.000
 2LW  H5   NAJ  CAO  125.36  3.000
 2LW  H5   NAJ  CAM  125.37  3.000
 2LW  CAO  NAJ  CAM  109.18  3.000
 2LW  CAP  CAO  CAE  122.04  3.000
 2LW  CAP  CAO  NAJ  107.71  3.000
 2LW  CAE  CAO  NAJ  130.25  3.000
 2LW  H6   CAE  CAD  120.65  3.000
 2LW  H6   CAE  CAO  121.52  3.000
 2LW  CAD  CAE  CAO  117.82  3.000
 2LW  H7   CAD  CAL  119.79  3.000
 2LW  H7   CAD  CAE  120.05  3.000
 2LW  CAL  CAD  CAE  120.16  3.000
 2LW  CAF  CAL  CL   118.95  3.000
 2LW  CL   CAL  CAD  118.08  3.000
 2LW  CAF  CAL  CAD  122.98  3.000
 2LW  H8   CAF  CAP  121.53  3.000
 2LW  H8   CAF  CAL  120.95  3.000
 2LW  CAP  CAF  CAL  117.51  3.000
 2LW  CAN  CAP  CAF  134.14  3.000
 2LW  CAF  CAP  CAO  119.48  3.000
 2LW  CAN  CAP  CAO  106.37  3.000
 2LW  CAI  CAN  CAP  130.16  3.000
 2LW  CAI  CAN  CAM  122.96  3.000
 2LW  CAP  CAN  CAM  106.87  3.000
 2LW  H10  CAI  H9   106.69  3.000
 2LW  H10  CAI  NAQ  109.77  3.000
 2LW  H9   CAI  NAQ  109.45  3.000
 2LW  H10  CAI  CAN  110.60  3.000
 2LW  H9   CAI  CAN  111.26  3.000
 2LW  NAQ  CAI  CAN  109.04  3.000
 2LW  CAK  NAQ  CAI  121.25  3.000
 2LW  CAI  NAQ  CAH  114.51  3.000
 2LW  CAK  NAQ  CAH  124.19  3.000
 2LW  CAA  CAK  OAB  120.34  3.000
 2LW  CAA  CAK  NAQ  117.60  3.000
 2LW  OAB  CAK  NAQ  121.99  3.000
 2LW  H13  CAA  H12  108.52  3.000
 2LW  H13  CAA  H11  107.08  3.000
 2LW  H12  CAA  H11  108.07  3.000
 2LW  H13  CAA  CAK  113.08  3.000
 2LW  H12  CAA  CAK  109.18  3.000
 2LW  H11  CAA  CAK  110.76  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
 2LW  CONST_01  CAE  CAO  NAJ  CAM  180.00   0.0  0
 2LW  CONST_02  CAP  CAO  NAJ  CAM    0.00   0.0  0
 2LW  CONST_03  CAO  CAP  CAN  CAM    0.00   0.0  0
 2LW  CONST_04  CAF  CAP  CAN  CAM  180.00   0.0  0
 2LW  CONST_05  CAD  CAE  CAO  NAJ  180.00   0.0  0
 2LW  CONST_06  CAN  CAP  CAO  NAJ    0.00   0.0  0
 2LW  CONST_07  CAF  CAP  CAO  NAJ  180.00   0.0  0
 2LW  CONST_08  CAP  CAN  CAM  NAJ    0.00   0.0  0
 2LW  CONST_09  CAL  CAD  CAE  CAO    0.00   0.0  0
 2LW  CONST_10  CAN  CAM  NAJ  CAO    0.00   0.0  0
 2LW  CONST_11  CAL  CAF  CAP  CAO    0.00   0.0  0
 2LW  CONST_12  CAN  CAP  CAO  CAE  180.00   0.0  0
 2LW  CONST_13  CAF  CAP  CAO  CAE    0.00   0.0  0
 2LW  CONST_14  CAF  CAL  CAD  CAE    0.00   0.0  0
 2LW  CONST_15  CAP  CAO  CAE  CAD    0.00   0.0  0
 2LW  CONST_16  CAP  CAF  CAL  CAD    0.00   0.0  0
 2LW  CONST_17  CAN  CAP  CAF  CAL  180.00   0.0  0
 2LW  CONST_18  CL   CAL  CAD  CAE  180.00   0.0  0
 2LW  CONST_19  CAP  CAF  CAL  CL   180.00   0.0  0
 2LW  CONST_20  H5   NAJ  CAM  CAG    0.00   0.0  0
 2LW  CONST_21  H6   CAE  CAO  NAJ    0.00   0.0  0
 2LW  CONST_22  H7   CAD  CAE  CAO  180.00   0.0  0
 2LW  CONST_23  H8   CAF  CAP  CAO  180.00   0.0  0
 2LW  CONST_24  OAB  CAK  NAQ  CAH  180.00   0.0  0
 2LW  CONST_25  CAA  CAK  NAQ  CAH    0.00   0.0  0
 2LW  CONST_26  OAB  CAK  NAQ  CAI    0.00   0.0  0
 2LW  CONST_27  CAA  CAK  NAQ  CAI  180.00   0.0  0
 2LW  Var_01    NAJ  CAM  CAG  CAH  166.05  30.0  1
 2LW  Var_02    CAN  CAI  NAQ  CAH   46.20  30.0  1
 2LW  Var_03    CAI  NAQ  CAH  CAG  -66.03  30.0  1
 2LW  Var_04    NAQ  CAH  CAG  CAM   46.32  30.0  1
 2LW  Var_05    NAQ  CAI  CAN  CAM  -14.07  30.0  1
 2LW  Var_06    H11  CAA  CAK  NAQ   74.71  30.0  3

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
 2LW  plan-1  CAH  0.020
 2LW  plan-1  CAI  0.020
 2LW  plan-1  NAQ  0.020
 2LW  plan-1  CAK  0.020
 2LW  plan-1  OAB  0.020
 2LW  plan-1  CAA  0.020
 2LW  plan-2  CAG  0.020
 2LW  plan-2  CAM  0.020
 2LW  plan-2  NAJ  0.020
 2LW  plan-2  CAO  0.020
 2LW  plan-2  CAE  0.020
 2LW  plan-2  CAD  0.020
 2LW  plan-2  CAL  0.020
 2LW  plan-2  CL   0.020
 2LW  plan-2  CAF  0.020
 2LW  plan-2  CAP  0.020
 2LW  plan-2  CAN  0.020
 2LW  plan-2  CAI  0.020
 2LW  plan-2  H5   0.020
 2LW  plan-2  H6   0.020
 2LW  plan-2  H7   0.020
 2LW  plan-2  H8   0.020

