# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 20:54:04 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(Br)cc1c2[nH]cnn2
#
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
 RCW  RCW  4-bromanyl-2-(4~{H}-1,2,4-triazol-3-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_RCW
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
 RCW  C4   C   CR16  0  -0.282   -9.5358  28.9726  -30.3160
 RCW  C5   C   CR6   0  -0.031  -10.3864  30.0816  -30.2890
 RCW  C6   C   CR6   0   0.324   -9.9866  31.2515  -29.5973
 RCW  C7   C   CR5   0   0.497  -11.6702  30.0229  -30.9770
 RCW  C10  C   CR15  0   0.065  -13.4217  29.2987  -32.0073
 RCW  C1   C   CR16  0  -0.327   -8.7420  31.2295  -28.9414
 RCW  C2   C   CR16  0  -0.227   -7.9204  30.1257  -28.9673
 RCW  C3   C   CR6   0  -0.131   -8.3207  28.9903  -29.6646
 RCW  N11  N   NR15  0  -0.632  -12.2667  28.8950  -31.4392
 RCW  N13  N   NH2   0  -0.872  -10.7680  32.3551  -29.5156
 RCW  N8   N   N     0  -0.383  -12.4450  31.0441  -31.2605
 RCW  N9   N   N     0  -0.296  -13.5423  30.5888  -31.9072
 RCW  BR1  BR  BR    0  -0.060   -7.1883  27.4790  -29.7308
 RCW  H1   H   HCR6  0   0.270   -9.8225  28.0891  -30.8716
 RCW  H2   H   HCR5  0   0.302  -14.1248  28.6246  -32.4693
 RCW  H3   H   HCR6  0   0.271   -8.4225  32.1121  -28.4007
 RCW  H4   H   HCR6  0   0.278   -6.9708  30.1578  -28.4497
 RCW  H5   H   HNR5  0   0.439  -11.9568  27.9387  -31.3540
 RCW  H6   H   HNH2  0   0.390  -10.3562  33.2056  -29.1717
 RCW  H7   H   HNH2  0   0.403  -11.5417  32.4464  -30.1578

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
 RCW  C10  N9   aromatic  1.300  0.020  1.300
 RCW  C10  N11  aromatic  1.349  0.020  1.349
 RCW  N9   N8   aromatic  1.353  0.020  1.353
 RCW  N11  C7   aromatic  1.357  0.020  1.357
 RCW  N8   C7   aromatic  1.313  0.020  1.313
 RCW  C7   C5   single    1.458  0.020  1.458
 RCW  C4   C5   aromatic  1.398  0.020  1.398
 RCW  C4   C3   aromatic  1.379  0.020  1.379
 RCW  C5   C6   aromatic  1.417  0.020  1.417
 RCW  BR1  C3   single    1.890  0.020  1.890
 RCW  C3   C2   aromatic  1.391  0.020  1.391
 RCW  C6   N13  single    1.355  0.020  1.355
 RCW  C6   C1   aromatic  1.407  0.020  1.407
 RCW  C2   C1   aromatic  1.376  0.020  1.376
 RCW  C4   H1   single    0.930  0.020  1.080
 RCW  C10  H2   single    0.930  0.020  1.080
 RCW  C1   H3   single    0.930  0.020  1.080
 RCW  C2   H4   single    0.930  0.020  1.080
 RCW  N11  H5   single    0.860  0.020  1.020
 RCW  N13  H6   single    0.890  0.020  1.040
 RCW  N13  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
 RCW  H1   C4   C3   119.10  3.000
 RCW  H1   C4   C5   119.76  3.000
 RCW  C3   C4   C5   121.13  3.000
 RCW  C7   C5   C6   120.82  3.000
 RCW  C6   C5   C4   119.53  3.000
 RCW  C7   C5   C4   119.65  3.000
 RCW  N13  C6   C1   119.66  3.000
 RCW  C1   C6   C5   117.67  3.000
 RCW  N13  C6   C5   122.64  3.000
 RCW  N8   C7   N11  108.27  3.000
 RCW  N8   C7   C5   126.18  3.000
 RCW  N11  C7   C5   125.55  3.000
 RCW  H2   C10  N9   126.39  3.000
 RCW  H2   C10  N11  123.49  3.000
 RCW  N9   C10  N11  110.12  3.000
 RCW  H3   C1   C2   119.14  3.000
 RCW  H3   C1   C6   118.74  3.000
 RCW  C2   C1   C6   122.13  3.000
 RCW  H4   C2   C3   121.10  3.000
 RCW  H4   C2   C1   119.41  3.000
 RCW  C3   C2   C1   119.49  3.000
 RCW  BR1  C3   C2   119.86  3.000
 RCW  C2   C3   C4   120.05  3.000
 RCW  BR1  C3   C4   120.09  3.000
 RCW  H5   N11  C10  125.61  3.000
 RCW  H5   N11  C7   128.61  3.000
 RCW  C10  N11  C7   105.73  3.000
 RCW  H7   N13  H6   117.06  3.000
 RCW  H7   N13  C6   118.51  3.000
 RCW  H6   N13  C6   118.26  3.000
 RCW  N9   N8   C7   108.67  3.000
 RCW  N8   N9   C10  107.20  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
 RCW  CONST_01  N11  C7   C5   C4     0.00  0.0  0
 RCW  CONST_02  N8   C7   C5   C4   180.00  0.0  0
 RCW  CONST_03  C1   C6   C5   C4     0.00  0.0  0
 RCW  CONST_04  C1   C2   C3   C4     0.00  0.0  0
 RCW  CONST_05  C10  N11  C7   C5   180.00  0.0  0
 RCW  CONST_06  N9   N8   C7   C5   180.00  0.0  0
 RCW  CONST_07  C2   C3   C4   C5     0.00  0.0  0
 RCW  CONST_08  C2   C1   C6   C5     0.00  0.0  0
 RCW  CONST_09  N11  C7   C5   C6   180.00  0.0  0
 RCW  CONST_10  N8   C7   C5   C6     0.00  0.0  0
 RCW  CONST_11  C3   C4   C5   C6     0.00  0.0  0
 RCW  CONST_12  C3   C2   C1   C6     0.00  0.0  0
 RCW  CONST_13  N9   C10  N11  C7     0.00  0.0  0
 RCW  CONST_14  C10  N9   N8   C7     0.00  0.0  0
 RCW  CONST_15  C3   C4   C5   C7   180.00  0.0  0
 RCW  CONST_16  C1   C6   C5   C7   180.00  0.0  0
 RCW  CONST_17  N8   C7   N11  C10    0.00  0.0  0
 RCW  CONST_18  N8   N9   C10  N11    0.00  0.0  0
 RCW  CONST_19  N9   N8   C7   N11    0.00  0.0  0
 RCW  CONST_20  N13  C6   C5   C4   180.00  0.0  0
 RCW  CONST_21  BR1  C3   C4   C5   180.00  0.0  0
 RCW  CONST_22  N13  C6   C5   C7     0.00  0.0  0
 RCW  CONST_23  BR1  C3   C2   C1   180.00  0.0  0
 RCW  CONST_24  N13  C6   C1   C2   180.00  0.0  0
 RCW  CONST_25  H4   C2   C3   C4   180.00  0.0  0
 RCW  CONST_26  H5   N11  C7   C5     0.00  0.0  0
 RCW  CONST_27  H3   C1   C6   C5   180.00  0.0  0
 RCW  CONST_28  H1   C4   C5   C6   180.00  0.0  0
 RCW  CONST_29  H2   C10  N11  C7   180.00  0.0  0
 RCW  CONST_30  H6   N13  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
 RCW  plan-1  C5   0.020
 RCW  plan-1  C7   0.020
 RCW  plan-1  C10  0.020
 RCW  plan-1  N11  0.020
 RCW  plan-1  N8   0.020
 RCW  plan-1  N9   0.020
 RCW  plan-1  H2   0.020
 RCW  plan-1  H5   0.020
 RCW  plan-2  C4   0.020
 RCW  plan-2  C5   0.020
 RCW  plan-2  C6   0.020
 RCW  plan-2  C7   0.020
 RCW  plan-2  C1   0.020
 RCW  plan-2  C2   0.020
 RCW  plan-2  C3   0.020
 RCW  plan-2  N13  0.020
 RCW  plan-2  BR1  0.020
 RCW  plan-2  H1   0.020
 RCW  plan-2  H3   0.020
 RCW  plan-2  H4   0.020
 RCW  plan-3  C6   0.020
 RCW  plan-3  N13  0.020
 RCW  plan-3  H6   0.020
 RCW  plan-3  H7   0.020

