# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 20:33:35 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(Cl)cc1c2[nH]ncn2
#
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
 RCQ  RCQ  4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline  ligand  20  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RCQ
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
 RCQ  C01  C   CR6   0   0.286  -10.8295  29.8922  -31.8457
 RCQ  C02  C   CR6   0  -0.008  -11.2550  28.6458  -32.3397
 RCQ  C03  C   CR16  0  -0.259  -10.4014  27.5442  -32.2748
 RCQ  C04  C   CR6   0  -0.044   -9.1587  27.6566  -31.6866
 RCQ  C05  C   CR16  0  -0.206   -8.7398  28.8682  -31.1560
 RCQ  C06  C   CR16  0  -0.315   -9.5685  29.9695  -31.2478
 RCQ  C07  C   CR5   0   0.461  -12.5870  28.4267  -32.9011
 RCQ  C08  C   CR15  0  -0.018  -14.2472  27.6178  -33.8883
 RCQ  N01  N   NH2   0  -0.882  -11.6493  31.0099  -31.9046
 RCQ  N02  N   NR15  0  -0.484  -13.6821  29.1519  -32.6308
 RCQ  N03  N   N     0  -0.244  -14.7494  28.6478  -33.2499
 RCQ  N04  N   N     0  -0.463  -12.9253  27.4382  -33.7088
 RCQ  CL1  CL  CL    0  -0.135   -8.1204  26.2704  -31.5963
 RCQ  H1   H   HCR6  0   0.278  -10.7364  26.5942  -32.6691
 RCQ  H2   H   HCR6  0   0.282   -7.7689  28.9605  -30.6881
 RCQ  H3   H   HCR6  0   0.277   -9.2270  30.9208  -30.8584
 RCQ  H4   H   HCR5  0   0.270  -14.8550  26.9768  -34.5088
 RCQ  H5   H   HNH2  0   0.390  -11.2057  31.8483  -31.5583
 RCQ  H6   H   HNH2  0   0.387  -12.0447  31.1984  -32.8163
 RCQ  H7   H   HNR5  0   0.427  -13.7632  29.9551  -32.0227

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
 RCQ  C08  N03  aromatic  1.312  0.020  1.312
 RCQ  C08  N04  aromatic  1.346  0.020  1.346
 RCQ  N03  N02  aromatic  1.333  0.020  1.333
 RCQ  N04  C07  aromatic  1.321  0.020  1.321
 RCQ  N02  C07  aromatic  1.341  0.020  1.341
 RCQ  C07  C02  single    1.462  0.020  1.462
 RCQ  C03  C02  aromatic  1.395  0.020  1.395
 RCQ  C03  C04  aromatic  1.379  0.020  1.379
 RCQ  C02  C01  aromatic  1.407  0.020  1.407
 RCQ  CL1  C04  single    1.734  0.020  1.734
 RCQ  C04  C05  aromatic  1.387  0.020  1.387
 RCQ  C01  N01  single    1.387  0.020  1.387
 RCQ  C01  C06  aromatic  1.398  0.020  1.398
 RCQ  C05  C06  aromatic  1.381  0.020  1.381
 RCQ  C03  H1   single    0.930  0.020  1.080
 RCQ  C05  H2   single    0.930  0.020  1.080
 RCQ  C06  H3   single    0.930  0.020  1.080
 RCQ  C08  H4   single    0.930  0.020  1.080
 RCQ  N01  H5   single    0.890  0.020  1.040
 RCQ  N01  H6   single    0.890  0.020  1.040
 RCQ  N02  H7   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
 RCQ  N01  C01  C06  120.44  3.000
 RCQ  C06  C01  C02  118.17  3.000
 RCQ  N01  C01  C02  121.35  3.000
 RCQ  C07  C02  C03  117.20  3.000
 RCQ  C03  C02  C01  119.88  3.000
 RCQ  C07  C02  C01  122.90  3.000
 RCQ  H1   C03  C04  120.40  3.000
 RCQ  H1   C03  C02  119.14  3.000
 RCQ  C04  C03  C02  120.44  3.000
 RCQ  CL1  C04  C05  119.82  3.000
 RCQ  C05  C04  C03  120.42  3.000
 RCQ  CL1  C04  C03  119.76  3.000
 RCQ  H2   C05  C06  119.95  3.000
 RCQ  H2   C05  C04  120.73  3.000
 RCQ  C06  C05  C04  119.32  3.000
 RCQ  H3   C06  C05  119.16  3.000
 RCQ  H3   C06  C01  119.13  3.000
 RCQ  C05  C06  C01  121.71  3.000
 RCQ  N04  C07  N02  108.59  3.000
 RCQ  N02  C07  C02  125.85  3.000
 RCQ  N04  C07  C02  125.48  3.000
 RCQ  H4   C08  N04  123.39  3.000
 RCQ  H4   C08  N03  122.04  3.000
 RCQ  N04  C08  N03  114.57  3.000
 RCQ  H6   N01  H5   109.04  3.000
 RCQ  H6   N01  C01  114.79  3.000
 RCQ  H5   N01  C01  113.25  3.000
 RCQ  H7   N02  N03  121.05  3.000
 RCQ  H7   N02  C07  128.06  3.000
 RCQ  N03  N02  C07  110.85  3.000
 RCQ  N02  N03  C08  102.50  3.000
 RCQ  C08  N04  C07  103.49  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
 RCQ  CONST_03  C04  C03  C02  C01    0.00  0.0  0
 RCQ  CONST_04  C04  C05  C06  C01    0.00  0.0  0
 RCQ  CONST_05  C08  N04  C07  C02  180.00  0.0  0
 RCQ  CONST_06  N03  N02  C07  C02  180.00  0.0  0
 RCQ  CONST_07  C05  C04  C03  C02    0.00  0.0  0
 RCQ  CONST_08  C05  C06  C01  C02    0.00  0.0  0
 RCQ  CONST_11  C06  C01  C02  C03    0.00  0.0  0
 RCQ  CONST_12  C06  C05  C04  C03    0.00  0.0  0
 RCQ  CONST_13  C07  C02  C03  C04  180.00  0.0  0
 RCQ  CONST_14  C07  C02  C01  C06  180.00  0.0  0
 RCQ  CONST_15  N03  C08  N04  C07    0.00  0.0  0
 RCQ  CONST_16  C08  N03  N02  C07    0.00  0.0  0
 RCQ  CONST_17  N02  C07  N04  C08    0.00  0.0  0
 RCQ  CONST_18  N04  C08  N03  N02    0.00  0.0  0
 RCQ  CONST_19  N04  C07  N02  N03    0.00  0.0  0
 RCQ  CONST_20  CL1  C04  C03  C02  180.00  0.0  0
 RCQ  CONST_21  N01  C01  C02  C03  180.00  0.0  0
 RCQ  CONST_22  N01  C01  C06  C05  180.00  0.0  0
 RCQ  CONST_23  CL1  C04  C05  C06  180.00  0.0  0
 RCQ  CONST_24  N01  C01  C02  C07    0.00  0.0  0
 RCQ  CONST_25  H1   C03  C02  C01  180.00  0.0  0
 RCQ  CONST_26  H2   C05  C06  C01  180.00  0.0  0
 RCQ  CONST_27  H7   N02  C07  C02    0.00  0.0  0
 RCQ  CONST_28  H3   C06  C01  C02  180.00  0.0  0
 RCQ  CONST_29  H4   C08  N04  C07  180.00  0.0  0
 RCQ  CONST_30  H5   N01  C01  C02  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
 RCQ  plan-1  C02  0.020
 RCQ  plan-1  C07  0.020
 RCQ  plan-1  C08  0.020
 RCQ  plan-1  N02  0.020
 RCQ  plan-1  N03  0.020
 RCQ  plan-1  N04  0.020
 RCQ  plan-1  H4   0.020
 RCQ  plan-1  H7   0.020
 RCQ  plan-2  C01  0.020
 RCQ  plan-2  C02  0.020
 RCQ  plan-2  C03  0.020
 RCQ  plan-2  C04  0.020
 RCQ  plan-2  C05  0.020
 RCQ  plan-2  C06  0.020
 RCQ  plan-2  C07  0.020
 RCQ  plan-2  N01  0.020
 RCQ  plan-2  CL1  0.020
 RCQ  plan-2  H1   0.020
 RCQ  plan-2  H2   0.020
 RCQ  plan-2  H3   0.020
 RCQ  plan-3  C01  0.020
 RCQ  plan-3  N01  0.020
 RCQ  plan-3  H5   0.020
 RCQ  plan-3  H6   0.020

