# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:06:11 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 9H-beta-carboline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1c2ccccc2c3ccncc13
#
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
 NRH  NRH  '9H-beta-carboline        '  ligand  21  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NRH
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
 NRH  C5   C  CR16  0  -0.425  -1.6679   1.4882  -0.0045
 NRH  C6   C  CR16  0  -0.099  -2.9819   1.0567  -0.0103
 NRH  N1   N  N     0  -0.409  -3.3474  -0.2310  -0.0184
 NRH  C2   C  CR16  0  -0.109  -2.4167  -1.1694  -0.0220
 NRH  C4   C  CR56  0   0.155  -0.6736   0.5155  -0.0075
 NRH  C9   C  CR56  0   0.051   0.7644   0.5217  -0.0035
 NRH  C10  C  CR16  0  -0.355   1.7256   1.5319   0.0064
 NRH  C11  C  CR16  0  -0.271   3.0616   1.1782   0.0080
 NRH  C3   C  CR56  0   0.238  -1.0660  -0.8363  -0.0169
 NRH  N7   N  NR15  0  -0.781   0.0506  -1.6265  -0.0197
 NRH  C8   C  CR56  0   0.347   1.1652  -0.8307  -0.0113
 NRH  C13  C  CR16  0  -0.309   2.5112  -1.1916  -0.0100
 NRH  C12  C  CR16  0  -0.265   3.4441  -0.1713  -0.0003
 NRH  H1   H  HCR6  0   0.261  -1.4369   2.5455   0.0016
 NRH  H2   H  HCR6  0   0.257  -3.7878   1.7810  -0.0080
 NRH  H3   H  HCR6  0   0.268  -2.7427  -2.2043  -0.0289
 NRH  H4   H  HCR6  0   0.252   1.4311   2.5741   0.0128
 NRH  H5   H  HCR6  0   0.256   3.8232   1.9462   0.0152
 NRH  H6   H  HNR5  0   0.413   0.0538  -2.6329  -0.0254
 NRH  H7   H  HCR6  0   0.265   2.8156  -2.2301  -0.0168
 NRH  H8   H  HCR6  0   0.260   4.4974  -0.4205   0.0009

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
 NRH  C13  C12  aromatic  1.383  0.020  1.383
 NRH  C13  C8   aromatic  1.393  0.020  1.393
 NRH  C12  C11  aromatic  1.403  0.020  1.403
 NRH  C8   N7   aromatic  1.370  0.020  1.370
 NRH  C8   C9   aromatic  1.411  0.020  1.411
 NRH  N7   C3   aromatic  1.368  0.020  1.368
 NRH  C11  C10  aromatic  1.382  0.020  1.382
 NRH  C3   C2   aromatic  1.391  0.020  1.391
 NRH  C3   C4   aromatic  1.408  0.020  1.408
 NRH  C9   C10  aromatic  1.395  0.020  1.395
 NRH  C9   C4   aromatic  1.438  0.020  1.438
 NRH  C2   N1   aromatic  1.322  0.020  1.322
 NRH  C4   C5   aromatic  1.391  0.020  1.391
 NRH  N1   C6   aromatic  1.339  0.020  1.339
 NRH  C5   C6   aromatic  1.383  0.020  1.383
 NRH  C5   H1   single    0.930  0.020  1.080
 NRH  C6   H2   single    0.930  0.020  1.080
 NRH  C2   H3   single    0.930  0.020  1.080
 NRH  C10  H4   single    0.930  0.020  1.080
 NRH  C11  H5   single    0.930  0.020  1.080
 NRH  N7   H6   single    0.860  0.020  1.020
 NRH  C13  H7   single    0.930  0.020  1.080
 NRH  C12  H8   single    0.930  0.020  1.080

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
 NRH  H1   C5   C4   122.05  3.000
 NRH  H1   C5   C6   120.50  3.000
 NRH  C4   C5   C6   117.45  3.000
 NRH  H2   C6   N1   116.11  3.000
 NRH  H2   C6   C5   119.87  3.000
 NRH  N1   C6   C5   124.02  3.000
 NRH  C2   N1   C6   119.40  3.000
 NRH  H3   C2   C3   121.34  3.000
 NRH  H3   C2   N1   117.75  3.000
 NRH  C3   C2   N1   120.91  3.000
 NRH  C3   C4   C9   106.44  3.000
 NRH  C9   C4   C5   135.38  3.000
 NRH  C3   C4   C5   118.18  3.000
 NRH  C8   C9   C10  119.92  3.000
 NRH  C10  C9   C4   133.82  3.000
 NRH  C8   C9   C4   106.26  3.000
 NRH  H4   C10  C11  120.61  3.000
 NRH  H4   C10  C9   120.65  3.000
 NRH  C11  C10  C9   118.74  3.000
 NRH  H5   C11  C12  119.41  3.000
 NRH  H5   C11  C10  119.94  3.000
 NRH  C12  C11  C10  120.65  3.000
 NRH  N7   C3   C4   109.10  3.000
 NRH  C4   C3   C2   120.04  3.000
 NRH  N7   C3   C2   130.86  3.000
 NRH  H6   N7   C8   125.34  3.000
 NRH  H6   N7   C3   125.47  3.000
 NRH  C8   N7   C3   109.19  3.000
 NRH  C13  C8   N7   129.47  3.000
 NRH  N7   C8   C9   109.02  3.000
 NRH  C13  C8   C9   121.51  3.000
 NRH  H7   C13  C12  121.22  3.000
 NRH  H7   C13  C8   121.35  3.000
 NRH  C12  C13  C8   117.43  3.000
 NRH  H8   C12  C13  119.13  3.000
 NRH  H8   C12  C11  119.13  3.000
 NRH  C13  C12  C11  121.74  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
 NRH  CONST_01  N7   C3   C4   C5   180.00  0.0  0
 NRH  CONST_02  C2   C3   C4   C5     0.00  0.0  0
 NRH  CONST_03  C8   C9   C4   C5   180.00  0.0  0
 NRH  CONST_04  C10  C9   C4   C5     0.00  0.0  0
 NRH  CONST_05  C2   N1   C6   C5     0.00  0.0  0
 NRH  CONST_06  C3   C2   N1   C6     0.00  0.0  0
 NRH  CONST_07  C3   C4   C5   C6     0.00  0.0  0
 NRH  CONST_08  C9   C4   C5   C6   180.00  0.0  0
 NRH  CONST_09  N7   C3   C2   N1   180.00  0.0  0
 NRH  CONST_10  C4   C3   C2   N1     0.00  0.0  0
 NRH  CONST_11  C4   C5   C6   N1     0.00  0.0  0
 NRH  CONST_12  C8   N7   C3   C2   180.00  0.0  0
 NRH  CONST_13  C9   C4   C3   C2   180.00  0.0  0
 NRH  CONST_14  C8   N7   C3   C4     0.00  0.0  0
 NRH  CONST_15  C13  C8   C9   C4   180.00  0.0  0
 NRH  CONST_16  N7   C8   C9   C4     0.00  0.0  0
 NRH  CONST_17  C11  C10  C9   C4   180.00  0.0  0
 NRH  CONST_18  C12  C13  C8   C9     0.00  0.0  0
 NRH  CONST_19  C3   N7   C8   C9     0.00  0.0  0
 NRH  CONST_20  C12  C11  C10  C9     0.00  0.0  0
 NRH  CONST_21  N7   C3   C4   C9     0.00  0.0  0
 NRH  CONST_22  C13  C12  C11  C10    0.00  0.0  0
 NRH  CONST_23  C13  C8   C9   C10    0.00  0.0  0
 NRH  CONST_24  N7   C8   C9   C10  180.00  0.0  0
 NRH  CONST_25  C3   C4   C9   C10  180.00  0.0  0
 NRH  CONST_26  C8   C13  C12  C11    0.00  0.0  0
 NRH  CONST_27  C8   C9   C10  C11    0.00  0.0  0
 NRH  CONST_28  C13  C8   N7   C3   180.00  0.0  0
 NRH  CONST_29  C8   C9   C4   C3     0.00  0.0  0
 NRH  CONST_30  C12  C13  C8   N7   180.00  0.0  0
 NRH  CONST_31  H3   C2   N1   C6   180.00  0.0  0
 NRH  CONST_32  H1   C5   C6   N1   180.00  0.0  0
 NRH  CONST_33  H6   N7   C3   C2     0.00  0.0  0
 NRH  CONST_34  H2   C6   N1   C2   180.00  0.0  0
 NRH  CONST_35  H4   C10  C9   C4     0.00  0.0  0
 NRH  CONST_36  H7   C13  C8   C9   180.00  0.0  0
 NRH  CONST_37  H5   C11  C10  C9   180.00  0.0  0
 NRH  CONST_38  H8   C12  C11  C10  180.00  0.0  0

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
 NRH  plan-1  C5   0.020
 NRH  plan-1  C6   0.020
 NRH  plan-1  N1   0.020
 NRH  plan-1  C2   0.020
 NRH  plan-1  C4   0.020
 NRH  plan-1  C9   0.020
 NRH  plan-1  C10  0.020
 NRH  plan-1  C11  0.020
 NRH  plan-1  C3   0.020
 NRH  plan-1  N7   0.020
 NRH  plan-1  C8   0.020
 NRH  plan-1  C13  0.020
 NRH  plan-1  C12  0.020
 NRH  plan-1  H1   0.020
 NRH  plan-1  H2   0.020
 NRH  plan-1  H3   0.020
 NRH  plan-1  H4   0.020
 NRH  plan-1  H5   0.020
 NRH  plan-1  H6   0.020
 NRH  plan-1  H7   0.020
 NRH  plan-1  H8   0.020

