# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 05:31:30 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 9H-carbazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1c2ccccc2c3ccccc13
#
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
 9CA  9CA  '9H-carbazole             '  ligand  22  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9CA
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
 9CA  C9A  C  CR56  0   0.339   1.1231  -0.8590  -0.0083
 9CA  C1   C  CR16  0  -0.313   2.4660  -1.2268  -0.0083
 9CA  C2   C  CR16  0  -0.273   3.4074  -0.2121  -0.0197
 9CA  C3   C  CR16  0  -0.271   3.0305   1.1373  -0.0296
 9CA  C4   C  CR16  0  -0.367   1.6939   1.4968  -0.0294
 9CA  C4A  C  CR56  0   0.060   0.7263   0.4942  -0.0194
 9CA  C4B  C  CR56  0   0.060  -0.7146   0.4971  -0.0149
 9CA  C5   C  CR16  0  -0.367  -1.6791   1.5029  -0.0217
 9CA  C6   C  CR16  0  -0.271  -3.0168   1.1480  -0.0144
 9CA  C7   C  CR16  0  -0.273  -3.3984  -0.1999   0.0009
 9CA  C8   C  CR16  0  -0.313  -2.4605  -1.2179   0.0072
 9CA  C8A  C  CR56  0   0.339  -1.1164  -0.8548  -0.0008
 9CA  N9   N  NR15  0  -0.783   0.0017  -1.6471   0.0028
 9CA  H1   H  HCR6  0   0.261   2.7643  -2.2674   0.0000
 9CA  H2   H  HCR6  0   0.254   4.4593  -0.4676  -0.0203
 9CA  H3   H  HCR6  0   0.251   3.7945   1.9031  -0.0376
 9CA  H4   H  HCR6  0   0.246   1.4063   2.5412  -0.0377
 9CA  H5   H  HCR6  0   0.246  -1.3879   2.5464  -0.0332
 9CA  H6   H  HCR6  0   0.251  -3.7782   1.9164  -0.0192
 9CA  H7   H  HCR6  0   0.254  -4.4511  -0.4516   0.0061
 9CA  H8   H  HCR6  0   0.261  -2.7623  -2.2574   0.0200
 9CA  HN9  H  HNR5  0   0.408  -0.0010  -2.6532   0.0107

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
 9CA  C9A  C1   aromatic  1.392  0.020  1.392
 9CA  C9A  C4A  aromatic  1.410  0.020  1.410
 9CA  C9A  N9   aromatic  1.371  0.020  1.371
 9CA  C1   C2   aromatic  1.384  0.020  1.384
 9CA  C1   H1   single    0.930  0.020  1.080
 9CA  C2   C3   aromatic  1.401  0.020  1.401
 9CA  C2   H2   single    0.930  0.020  1.080
 9CA  C3   C4   aromatic  1.384  0.020  1.384
 9CA  C3   H3   single    0.930  0.020  1.080
 9CA  C4   C4A  aromatic  1.393  0.020  1.393
 9CA  C4   H4   single    0.930  0.020  1.080
 9CA  C4A  C4B  aromatic  1.441  0.020  1.441
 9CA  C4B  C5   aromatic  1.394  0.020  1.394
 9CA  C4B  C8A  aromatic  1.410  0.020  1.410
 9CA  C5   C6   aromatic  1.384  0.020  1.384
 9CA  C5   H5   single    0.930  0.020  1.080
 9CA  C6   C7   aromatic  1.401  0.020  1.401
 9CA  C6   H6   single    0.930  0.020  1.080
 9CA  C7   C8   aromatic  1.384  0.020  1.384
 9CA  C7   H7   single    0.930  0.020  1.080
 9CA  C8   C8A  aromatic  1.392  0.020  1.392
 9CA  C8   H8   single    0.930  0.020  1.080
 9CA  C8A  N9   aromatic  1.370  0.020  1.370
 9CA  N9   HN9  single    0.860  0.020  1.020

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
 9CA  N9   C9A  C4A  108.75  3.000
 9CA  N9   C9A  C1   129.58  3.000
 9CA  C4A  C9A  C1   121.66  3.000
 9CA  H1   C1   C2   121.15  3.000
 9CA  H1   C1   C9A  121.31  3.000
 9CA  C2   C1   C9A  117.53  3.000
 9CA  H2   C2   C3   119.26  3.000
 9CA  H2   C2   C1   119.20  3.000
 9CA  C3   C2   C1   121.54  3.000
 9CA  H3   C3   C4   119.87  3.000
 9CA  H3   C3   C2   119.46  3.000
 9CA  C4   C3   C2   120.66  3.000
 9CA  H4   C4   C4A  120.62  3.000
 9CA  H4   C4   C3   120.45  3.000
 9CA  C4A  C4   C3   118.93  3.000
 9CA  C4B  C4A  C4   133.87  3.000
 9CA  C4B  C4A  C9A  106.46  3.000
 9CA  C4   C4A  C9A  119.67  3.000
 9CA  C8A  C4B  C5   119.65  3.000
 9CA  C8A  C4B  C4A  106.44  3.000
 9CA  C5   C4B  C4A  133.91  3.000
 9CA  H5   C5   C6   120.45  3.000
 9CA  H5   C5   C4B  120.61  3.000
 9CA  C6   C5   C4B  118.94  3.000
 9CA  H6   C6   C7   119.46  3.000
 9CA  H6   C6   C5   119.87  3.000
 9CA  C7   C6   C5   120.67  3.000
 9CA  H7   C7   C8   119.21  3.000
 9CA  H7   C7   C6   119.25  3.000
 9CA  C8   C7   C6   121.54  3.000
 9CA  H8   C8   C8A  121.31  3.000
 9CA  H8   C8   C7   121.16  3.000
 9CA  C8A  C8   C7   117.53  3.000
 9CA  N9   C8A  C8   129.56  3.000
 9CA  N9   C8A  C4B  108.77  3.000
 9CA  C8   C8A  C4B  121.67  3.000
 9CA  HN9  N9   C8A  125.17  3.000
 9CA  HN9  N9   C9A  125.25  3.000
 9CA  C8A  N9   C9A  109.58  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
 9CA  CONST_01  C3   C2   C1   C9A    0.00  0.0  0
 9CA  CONST_02  C3   C4   C4A  C9A    0.00  0.0  0
 9CA  CONST_03  C5   C4B  C4A  C9A  180.00  0.0  0
 9CA  CONST_04  C8A  C4B  C4A  C9A    0.00  0.0  0
 9CA  CONST_05  C4B  C8A  N9   C9A    0.00  0.0  0
 9CA  CONST_06  C8   C8A  N9   C9A  180.00  0.0  0
 9CA  CONST_07  C4   C4A  C9A  C1     0.00  0.0  0
 9CA  CONST_08  C4B  C4A  C9A  C1   180.00  0.0  0
 9CA  CONST_09  C8A  N9   C9A  C1   180.00  0.0  0
 9CA  CONST_10  C4   C3   C2   C1     0.00  0.0  0
 9CA  CONST_11  C4A  C9A  C1   C2     0.00  0.0  0
 9CA  CONST_12  N9   C9A  C1   C2   180.00  0.0  0
 9CA  CONST_13  C4A  C4   C3   C2     0.00  0.0  0
 9CA  CONST_14  C4B  C4A  C4   C3   180.00  0.0  0
 9CA  CONST_15  N9   C9A  C4A  C4   180.00  0.0  0
 9CA  CONST_16  C5   C4B  C4A  C4     0.00  0.0  0
 9CA  CONST_17  C8A  C4B  C4A  C4   180.00  0.0  0
 9CA  CONST_18  C8A  N9   C9A  C4A    0.00  0.0  0
 9CA  CONST_19  C6   C5   C4B  C4A  180.00  0.0  0
 9CA  CONST_20  C8   C8A  C4B  C4A  180.00  0.0  0
 9CA  CONST_21  N9   C8A  C4B  C4A    0.00  0.0  0
 9CA  CONST_22  N9   C9A  C4A  C4B    0.00  0.0  0
 9CA  CONST_23  C7   C6   C5   C4B    0.00  0.0  0
 9CA  CONST_24  C7   C8   C8A  C4B    0.00  0.0  0
 9CA  CONST_25  C8   C8A  C4B  C5     0.00  0.0  0
 9CA  CONST_26  N9   C8A  C4B  C5   180.00  0.0  0
 9CA  CONST_27  C8   C7   C6   C5     0.00  0.0  0
 9CA  CONST_28  C8A  C4B  C5   C6     0.00  0.0  0
 9CA  CONST_29  C8A  C8   C7   C6     0.00  0.0  0
 9CA  CONST_30  N9   C8A  C8   C7   180.00  0.0  0
 9CA  CONST_31  H2   C2   C1   C9A  180.00  0.0  0
 9CA  CONST_32  H4   C4   C4A  C9A  180.00  0.0  0
 9CA  CONST_33  HN9  N9   C9A  C1     0.00  0.0  0
 9CA  CONST_34  H3   C3   C2   C1   180.00  0.0  0
 9CA  CONST_35  H1   C1   C2   C3   180.00  0.0  0
 9CA  CONST_36  H5   C5   C4B  C4A    0.00  0.0  0
 9CA  CONST_37  H6   C6   C5   C4B  180.00  0.0  0
 9CA  CONST_38  H8   C8   C8A  C4B  180.00  0.0  0
 9CA  CONST_39  H7   C7   C6   C5   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
 9CA  plan-1  C9A  0.020
 9CA  plan-1  C1   0.020
 9CA  plan-1  C2   0.020
 9CA  plan-1  C3   0.020
 9CA  plan-1  C4   0.020
 9CA  plan-1  C4A  0.020
 9CA  plan-1  C4B  0.020
 9CA  plan-1  C5   0.020
 9CA  plan-1  C6   0.020
 9CA  plan-1  C7   0.020
 9CA  plan-1  C8   0.020
 9CA  plan-1  C8A  0.020
 9CA  plan-1  N9   0.020
 9CA  plan-1  H1   0.020
 9CA  plan-1  H2   0.020
 9CA  plan-1  H3   0.020
 9CA  plan-1  H4   0.020
 9CA  plan-1  H5   0.020
 9CA  plan-1  H6   0.020
 9CA  plan-1  H7   0.020
 9CA  plan-1  H8   0.020
 9CA  plan-1  HN9  0.020

