# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:39:31 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 7-methoxy-1-methyl-9H-beta-carboline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c([nH]c3c(C)nccc23)c1
#
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
 HRM  HRM  7-methoxy-1-methyl-9H-beta-carboline  ligand  28  16  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HRM
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
 HRM  CAB   C  CH3   0  -0.744   3.6571   2.0681  -0.0158
 HRM  CAL   C  CR6   0   0.196   3.0949   0.6815  -0.0014
 HRM  NAH   N  N     0  -0.433   3.9200  -0.3549   0.0124
 HRM  CAC   C  CR16  0  -0.109   3.4311  -1.6014   0.0246
 HRM  CAE   C  CR16  0  -0.437   2.0845  -1.9096   0.0236
 HRM  CAO   C  CR56  0   0.171   1.1912  -0.8415   0.0087
 HRM  CAP   C  CR56  0   0.232   1.7171   0.4604  -0.0033
 HRM  NAI   N  NR15  0  -0.794   0.6814   1.3619  -0.0163
 HRM  CAM   C  CR56  0   0.366  -0.5074   0.6843  -0.0130
 HRM  CAG   C  CR16  0  -0.425  -1.8015   1.1857  -0.0228
 HRM  CAN   C  CR56  0   0.033  -0.2394  -0.7017   0.0023
 HRM  CAF   C  CR16  0  -0.342  -1.3048  -1.5948   0.0072
 HRM  CAD   C  CR16  0  -0.394  -2.6016  -1.1159  -0.0023
 HRM  CAK   C  CR6   0   0.387  -2.8491   0.2704  -0.0170
 HRM  OAJ   O  O2    0  -0.473  -4.0863   0.8004  -0.0259
 HRM  CAA   C  CH3   0  -0.437  -5.2056  -0.0638  -0.0240
 HRM  HAB1  H  HCH3  0   0.251   3.3348   2.6163  -0.9038
 HRM  HAB2  H  HCH3  0   0.251   3.3218   2.6407   0.8517
 HRM  HAB3  H  HCH3  0   0.257   4.7445   2.0404  -0.0076
 HRM  HAC   H  HCR6  0   0.252   4.1669  -2.3972   0.0360
 HRM  HAE   H  HCR6  0   0.256   1.7532  -2.9398   0.0343
 HRM  HNAI  H  HNR5  0   0.414   0.7759   2.3639  -0.0247
 HRM  HAG   H  HCR6  0   0.268  -1.9990   2.2503  -0.0345
 HRM  HAF   H  HCR6  0   0.256  -1.1313  -2.6636   0.0178
 HRM  HAD   H  HCR6  0   0.278  -3.4167  -1.8249   0.0012
 HRM  HAA1  H  HCH3  0   0.229  -5.2298  -0.7055  -0.9082
 HRM  HAA2  H  HCH3  0   0.229  -5.2384  -0.6904   0.8706
 HRM  HAA3  H  HCH3  0   0.260  -6.0856   0.5744  -0.0338

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
 HRM  CAB  CAL   single    1.496  0.020  1.496
 HRM  CAB  HAB1  single    0.970  0.020  1.090
 HRM  CAB  HAB2  single    0.970  0.020  1.090
 HRM  CAB  HAB3  single    0.970  0.020  1.090
 HRM  CAL  NAH   aromatic  1.325  0.020  1.325
 HRM  CAL  CAP   aromatic  1.395  0.020  1.395
 HRM  NAH  CAC   aromatic  1.339  0.020  1.339
 HRM  CAC  CAE   aromatic  1.381  0.020  1.381
 HRM  CAC  HAC   single    0.930  0.020  1.080
 HRM  CAE  CAO   aromatic  1.392  0.020  1.392
 HRM  CAE  HAE   single    0.930  0.020  1.080
 HRM  CAO  CAP   aromatic  1.404  0.020  1.404
 HRM  CAO  CAN   aromatic  1.438  0.020  1.438
 HRM  CAP  NAI   aromatic  1.373  0.020  1.373
 HRM  NAI  CAM   aromatic  1.368  0.020  1.368
 HRM  NAI  HNAI  single    0.860  0.020  1.020
 HRM  CAM  CAG   aromatic  1.388  0.020  1.388
 HRM  CAM  CAN   aromatic  1.412  0.020  1.412
 HRM  CAG  CAK   aromatic  1.391  0.020  1.391
 HRM  CAG  HAG   single    0.930  0.020  1.080
 HRM  CAN  CAF   aromatic  1.390  0.020  1.390
 HRM  CAF  CAD   aromatic  1.382  0.020  1.382
 HRM  CAF  HAF   single    0.930  0.020  1.080
 HRM  CAD  CAK   aromatic  1.408  0.020  1.408
 HRM  CAD  HAD   single    0.930  0.020  1.080
 HRM  CAK  OAJ   single    1.346  0.020  1.346
 HRM  OAJ  CAA   single    1.414  0.020  1.414
 HRM  CAA  HAA1  single    0.970  0.020  1.090
 HRM  CAA  HAA2  single    0.970  0.020  1.090
 HRM  CAA  HAA3  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
 HRM  HAB3  CAB  HAB2  108.31  3.000
 HRM  HAB3  CAB  HAB1  108.30  3.000
 HRM  HAB2  CAB  HAB1  106.98  3.000
 HRM  HAB3  CAB  CAL   110.60  3.000
 HRM  HAB2  CAB  CAL   111.28  3.000
 HRM  HAB1  CAB  CAL   111.23  3.000
 HRM  CAP   CAL  NAH   119.41  3.000
 HRM  CAP   CAL  CAB   121.18  3.000
 HRM  NAH   CAL  CAB   119.41  3.000
 HRM  CAC   NAH  CAL   120.06  3.000
 HRM  HAC   CAC  CAE   119.86  3.000
 HRM  HAC   CAC  NAH   115.83  3.000
 HRM  CAE   CAC  NAH   124.31  3.000
 HRM  HAE   CAE  CAO   122.27  3.000
 HRM  HAE   CAE  CAC   120.72  3.000
 HRM  CAO   CAE  CAC   117.01  3.000
 HRM  CAN   CAO  CAP   106.41  3.000
 HRM  CAN   CAO  CAE   135.49  3.000
 HRM  CAP   CAO  CAE   118.10  3.000
 HRM  NAI   CAP  CAO   109.05  3.000
 HRM  NAI   CAP  CAL   129.85  3.000
 HRM  CAO   CAP  CAL   121.10  3.000
 HRM  HNAI  NAI  CAM   125.07  3.000
 HRM  HNAI  NAI  CAP   125.65  3.000
 HRM  CAM   NAI  CAP   109.28  3.000
 HRM  CAN   CAM  CAG   122.12  3.000
 HRM  CAN   CAM  NAI   108.74  3.000
 HRM  CAG   CAM  NAI   129.14  3.000
 HRM  HAG   CAG  CAK   120.63  3.000
 HRM  HAG   CAG  CAM   121.69  3.000
 HRM  CAK   CAG  CAM   117.68  3.000
 HRM  CAF   CAN  CAM   119.03  3.000
 HRM  CAF   CAN  CAO   134.44  3.000
 HRM  CAM   CAN  CAO   106.52  3.000
 HRM  HAF   CAF  CAD   119.49  3.000
 HRM  HAF   CAF  CAN   120.75  3.000
 HRM  CAD   CAF  CAN   119.75  3.000
 HRM  HAD   CAD  CAK   120.90  3.000
 HRM  HAD   CAD  CAF   118.71  3.000
 HRM  CAK   CAD  CAF   120.39  3.000
 HRM  OAJ   CAK  CAD   123.31  3.000
 HRM  OAJ   CAK  CAG   115.66  3.000
 HRM  CAD   CAK  CAG   121.02  3.000
 HRM  CAA   OAJ  CAK   119.13  3.000
 HRM  HAA3  CAA  HAA2  108.64  3.000
 HRM  HAA3  CAA  HAA1  108.63  3.000
 HRM  HAA2  CAA  HAA1  108.97  3.000
 HRM  HAA3  CAA  OAJ   106.37  3.000
 HRM  HAA2  CAA  OAJ   112.04  3.000
 HRM  HAA1  CAA  OAJ   112.04  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
 HRM  CONST_01  CAE   CAC  NAH  CAL    0.00   0.0  0
 HRM  CONST_02  CAE   CAO  CAP  CAL    0.00   0.0  0
 HRM  CONST_03  CAN   CAO  CAP  CAL  180.00   0.0  0
 HRM  CONST_04  CAM   NAI  CAP  CAL  180.00   0.0  0
 HRM  CONST_05  CAO   CAP  CAL  NAH    0.00   0.0  0
 HRM  CONST_06  NAI   CAP  CAL  NAH  180.00   0.0  0
 HRM  CONST_07  CAO   CAE  CAC  NAH    0.00   0.0  0
 HRM  CONST_08  CAP   CAL  NAH  CAC    0.00   0.0  0
 HRM  CONST_09  CAP   CAO  CAE  CAC    0.00   0.0  0
 HRM  CONST_10  CAN   CAO  CAE  CAC  180.00   0.0  0
 HRM  CONST_11  NAI   CAP  CAO  CAE  180.00   0.0  0
 HRM  CONST_12  CAM   CAN  CAO  CAE  180.00   0.0  0
 HRM  CONST_13  CAF   CAN  CAO  CAE    0.00   0.0  0
 HRM  CONST_14  CAM   NAI  CAP  CAO    0.00   0.0  0
 HRM  CONST_15  NAI   CAM  CAN  CAO    0.00   0.0  0
 HRM  CONST_16  CAG   CAM  CAN  CAO  180.00   0.0  0
 HRM  CONST_17  CAD   CAF  CAN  CAO  180.00   0.0  0
 HRM  CONST_18  CAM   CAN  CAO  CAP    0.00   0.0  0
 HRM  CONST_19  CAF   CAN  CAO  CAP  180.00   0.0  0
 HRM  CONST_20  CAG   CAM  NAI  CAP  180.00   0.0  0
 HRM  CONST_21  CAN   CAM  NAI  CAP    0.00   0.0  0
 HRM  CONST_22  CAN   CAO  CAP  NAI    0.00   0.0  0
 HRM  CONST_23  CAK   CAG  CAM  NAI  180.00   0.0  0
 HRM  CONST_24  CAF   CAN  CAM  NAI  180.00   0.0  0
 HRM  CONST_25  CAD   CAK  CAG  CAM    0.00   0.0  0
 HRM  CONST_26  CAD   CAF  CAN  CAM    0.00   0.0  0
 HRM  CONST_27  CAF   CAN  CAM  CAG    0.00   0.0  0
 HRM  CONST_28  CAF   CAD  CAK  CAG    0.00   0.0  0
 HRM  CONST_29  CAK   CAG  CAM  CAN    0.00   0.0  0
 HRM  CONST_30  CAK   CAD  CAF  CAN    0.00   0.0  0
 HRM  CONST_31  CAC   NAH  CAL  CAB  180.00   0.0  0
 HRM  CONST_32  CAO   CAP  CAL  CAB  180.00   0.0  0
 HRM  CONST_33  NAI   CAP  CAL  CAB    0.00   0.0  0
 HRM  CONST_34  OAJ   CAK  CAG  CAM  180.00   0.0  0
 HRM  CONST_35  OAJ   CAK  CAD  CAF  180.00   0.0  0
 HRM  CONST_36  HAC   CAC  NAH  CAL  180.00   0.0  0
 HRM  CONST_37  HNAI  NAI  CAP  CAL    0.00   0.0  0
 HRM  CONST_38  HAE   CAE  CAC  NAH  180.00   0.0  0
 HRM  CONST_39  HAF   CAF  CAN  CAO    0.00   0.0  0
 HRM  CONST_40  HAG   CAG  CAM  NAI    0.00   0.0  0
 HRM  CONST_41  HAD   CAD  CAK  CAG  180.00   0.0  0
 HRM  Var_01    HAB1  CAB  CAL  NAH  120.09  30.0  2
 HRM  Var_02    HAA1  CAA  OAJ  CAK  -61.34  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
 HRM  plan-1  CAB   0.020
 HRM  plan-1  CAL   0.020
 HRM  plan-1  NAH   0.020
 HRM  plan-1  CAC   0.020
 HRM  plan-1  CAE   0.020
 HRM  plan-1  CAO   0.020
 HRM  plan-1  CAP   0.020
 HRM  plan-1  NAI   0.020
 HRM  plan-1  CAM   0.020
 HRM  plan-1  CAG   0.020
 HRM  plan-1  CAN   0.020
 HRM  plan-1  CAF   0.020
 HRM  plan-1  CAD   0.020
 HRM  plan-1  CAK   0.020
 HRM  plan-1  OAJ   0.020
 HRM  plan-1  HAC   0.020
 HRM  plan-1  HAE   0.020
 HRM  plan-1  HNAI  0.020
 HRM  plan-1  HAG   0.020
 HRM  plan-1  HAF   0.020
 HRM  plan-1  HAD   0.020

