# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 20:32:19 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(Cl)cc1c2cn[nH]n2
#
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
 RCN  RCN  4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline  ligand  20  13  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RCN
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
 RCN  C1   C   CR16  0  -0.213   -9.4617  31.6977  -30.9845
 RCN  C2   C   CR16  0  -0.325  -10.2250  32.8485  -30.9590
 RCN  C3   C   CR6   0   0.267  -11.5127  32.8920  -31.5086
 RCN  C4   C   CR6   0   0.009  -12.0318  31.7152  -32.0817
 RCN  C5   C   CR16  0  -0.252  -11.2480  30.5627  -32.1171
 RCN  C6   C   CR6   0  -0.052   -9.9775  30.5550  -31.5769
 RCN  C7   C   CR5   0   0.175  -13.3807  31.6610  -32.6484
 RCN  C8   C   CR15  0  -0.201  -14.5793  32.2669  -32.2328
 RCN  N10  N   NR15  0  -0.217  -14.9537  31.0522  -33.8635
 RCN  N11  N   N     0  -0.267  -13.6705  30.8950  -33.6957
 RCN  N12  N   NH2   0  -0.860  -12.2495  34.0538  -31.4411
 RCN  N9   N   N     0  -0.229  -15.5523  31.8561  -33.0281
 RCN  CL1  CL  CL    0  -0.145   -9.0272  29.1023  -31.6305
 RCN  H1   H   HCR6  0   0.276   -8.4700  31.6984  -30.5524
 RCN  H2   H   HCR6  0   0.270   -9.8130  33.7446  -30.5106
 RCN  H3   H   HCR6  0   0.272  -11.6534  29.6618  -32.5586
 RCN  H4   H   HCR5  0   0.280  -14.7674  32.9420  -31.4146
 RCN  H5   H   HNR5  0   0.441  -15.4534  30.5870  -34.6076
 RCN  H6   H   HNH2  0   0.386  -11.7149  34.8812  -31.2266
 RCN  H7   H   HNH2  0   0.385  -12.8891  34.2244  -32.2021

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
 RCN  N10  N11  aromatic  1.304  0.020  1.304
 RCN  N10  N9   aromatic  1.305  0.020  1.305
 RCN  N11  C7   aromatic  1.329  0.020  1.329
 RCN  N9   C8   aromatic  1.322  0.020  1.322
 RCN  C7   C8   aromatic  1.406  0.020  1.406
 RCN  C7   C4   single    1.464  0.020  1.464
 RCN  C5   C4   aromatic  1.394  0.020  1.394
 RCN  C5   C6   aromatic  1.381  0.020  1.381
 RCN  C4   C3   aromatic  1.408  0.020  1.408
 RCN  CL1  C6   single    1.737  0.020  1.737
 RCN  C6   C1   aromatic  1.387  0.020  1.387
 RCN  C3   N12  single    1.377  0.020  1.377
 RCN  C3   C2   aromatic  1.401  0.020  1.401
 RCN  C1   C2   aromatic  1.381  0.020  1.381
 RCN  C1   H1   single    0.930  0.020  1.080
 RCN  C2   H2   single    0.930  0.020  1.080
 RCN  C5   H3   single    0.930  0.020  1.080
 RCN  C8   H4   single    0.930  0.020  1.080
 RCN  N10  H5   single    0.860  0.020  1.020
 RCN  N12  H6   single    0.890  0.020  1.040
 RCN  N12  H7   single    0.890  0.020  1.040

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
 RCN  H1   C1   C6   120.81  3.000
 RCN  H1   C1   C2   119.91  3.000
 RCN  C6   C1   C2   119.27  3.000
 RCN  H2   C2   C3   119.09  3.000
 RCN  H2   C2   C1   119.12  3.000
 RCN  C3   C2   C1   121.78  3.000
 RCN  N12  C3   C4   121.84  3.000
 RCN  N12  C3   C2   119.92  3.000
 RCN  C4   C3   C2   118.21  3.000
 RCN  C7   C4   C5   118.52  3.000
 RCN  C5   C4   C3   119.60  3.000
 RCN  C7   C4   C3   121.88  3.000
 RCN  H3   C5   C6   119.98  3.000
 RCN  H3   C5   C4   119.21  3.000
 RCN  C6   C5   C4   120.80  3.000
 RCN  CL1  C6   C5   119.74  3.000
 RCN  CL1  C6   C1   119.93  3.000
 RCN  C5   C6   C1   120.33  3.000
 RCN  N11  C7   C8   107.18  3.000
 RCN  C8   C7   C4   130.93  3.000
 RCN  N11  C7   C4   121.81  3.000
 RCN  H4   C8   N9   121.54  3.000
 RCN  H4   C8   C7   130.05  3.000
 RCN  N9   C8   C7   108.40  3.000
 RCN  H5   N10  N9   121.91  3.000
 RCN  H5   N10  N11  121.77  3.000
 RCN  N9   N10  N11  116.32  3.000
 RCN  N10  N11  C7   104.27  3.000
 RCN  H7   N12  H6   110.97  3.000
 RCN  H7   N12  C3   116.42  3.000
 RCN  H6   N12  C3   114.78  3.000
 RCN  N10  N9   C8   103.83  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
 RCN  CONST_01  C4   C5   C6   C1     0.00  0.0  0
 RCN  CONST_02  C4   C3   C2   C1     0.00  0.0  0
 RCN  CONST_03  C7   C4   C3   C2   180.00  0.0  0
 RCN  CONST_04  C5   C4   C3   C2     0.00  0.0  0
 RCN  CONST_05  C5   C6   C1   C2     0.00  0.0  0
 RCN  CONST_08  C6   C5   C4   C3     0.00  0.0  0
 RCN  CONST_09  C6   C1   C2   C3     0.00  0.0  0
 RCN  CONST_10  N10  N11  C7   C4   180.00  0.0  0
 RCN  CONST_11  N9   C8   C7   C4   180.00  0.0  0
 RCN  CONST_14  C7   C4   C5   C6   180.00  0.0  0
 RCN  CONST_15  N9   N10  N11  C7     0.00  0.0  0
 RCN  CONST_16  N10  N9   C8   C7     0.00  0.0  0
 RCN  CONST_17  N11  N10  N9   C8     0.00  0.0  0
 RCN  CONST_18  N10  N11  C7   C8     0.00  0.0  0
 RCN  CONST_19  N9   C8   C7   N11    0.00  0.0  0
 RCN  CONST_20  N12  C3   C2   C1   180.00  0.0  0
 RCN  CONST_21  CL1  C6   C1   C2   180.00  0.0  0
 RCN  CONST_22  CL1  C6   C5   C4   180.00  0.0  0
 RCN  CONST_23  N12  C3   C4   C5   180.00  0.0  0
 RCN  CONST_24  N12  C3   C4   C7     0.00  0.0  0
 RCN  CONST_25  H3   C5   C6   C1   180.00  0.0  0
 RCN  CONST_26  H1   C1   C2   C3   180.00  0.0  0
 RCN  CONST_27  H4   C8   C7   C4     0.00  0.0  0
 RCN  CONST_28  H2   C2   C3   C4   180.00  0.0  0
 RCN  CONST_29  H5   N10  N11  C7   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
 RCN  plan-1  C4   0.020
 RCN  plan-1  C7   0.020
 RCN  plan-1  C8   0.020
 RCN  plan-1  N10  0.020
 RCN  plan-1  N11  0.020
 RCN  plan-1  N9   0.020
 RCN  plan-1  H4   0.020
 RCN  plan-1  H5   0.020
 RCN  plan-2  C1   0.020
 RCN  plan-2  C2   0.020
 RCN  plan-2  C3   0.020
 RCN  plan-2  C4   0.020
 RCN  plan-2  C5   0.020
 RCN  plan-2  C6   0.020
 RCN  plan-2  C7   0.020
 RCN  plan-2  N12  0.020
 RCN  plan-2  CL1  0.020
 RCN  plan-2  H1   0.020
 RCN  plan-2  H2   0.020
 RCN  plan-2  H3   0.020
 RCN  plan-3  C3   0.020
 RCN  plan-3  N12  0.020
 RCN  plan-3  H6   0.020
 RCN  plan-3  H7   0.020

