# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:04:01 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-[(2,4-dichlorophenyl)amino]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1Nc2ccc(Cl)cc2Cl
#
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
 TCC  TCC  2-[(2,4-dichlorophenyl)amino]phenol  ligand  25  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TCC
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
 TCC  C12   C   CR16  0  -0.200  -1.2336  -1.1332  -1.7455
 TCC  C11   C   CR6   0  -0.074  -0.4343  -0.8224  -2.8331
 TCC  CL2   CL  CL    0  -0.130  -0.9136  -1.2988  -4.4287
 TCC  C10   C   CR16  0  -0.169   0.7502  -0.1286  -2.6559
 TCC  C9    C   CR6   0  -0.134   1.1240   0.2502  -1.3786
 TCC  CL1   CL  CL    0  -0.113   2.6125   1.1171  -1.1742
 TCC  C8    C   CR6   0   0.428   0.3412  -0.0405  -0.2543
 TCC  N1    N   NH1   0  -0.773   0.7518   0.3178   1.0162
 TCC  C4    C   CR6   0   0.109  -0.1786   0.3525   2.0883
 TCC  C5    C   CR16  0  -0.252  -1.1258   1.3600   2.2206
 TCC  C6    C   CR16  0  -0.286  -2.0125   1.3565   3.2858
 TCC  C1    C   CR16  0  -0.242  -1.9489   0.3281   4.2202
 TCC  C2    C   CR16  0  -0.347  -1.0099  -0.6833   4.1014
 TCC  C3    C   CR6   0   0.333  -0.1165  -0.6758   3.0323
 TCC  O1    O   OH1   0  -0.619   0.7908  -1.6587   2.9293
 TCC  C7    C   CR16  0  -0.317  -0.8473  -0.7426  -0.4759
 TCC  H12C  H   HCR6  0   0.284  -2.1586  -1.6774  -1.8784
 TCC  H10C  H   HCR6  0   0.298   1.3807   0.1186  -3.4989
 TCC  HN1   H   HNH1  0   0.395   1.4619   1.0354   1.0507
 TCC  HC5   H   HCR6  0   0.268  -1.1629   2.1488   1.4790
 TCC  HC6   H   HCR6  0   0.257  -2.7458   2.1447   3.3870
 TCC  HC1   H   HCR6  0   0.261  -2.6367   0.3134   5.0557
 TCC  HC2   H   HCR6  0   0.267  -0.9598  -1.4799   4.8329
 TCC  HO1   H   HOH1  0   0.472   1.3584  -1.4714   2.1661
 TCC  HC7   H   HCR6  0   0.284  -1.4869  -0.9897   0.3609

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
 TCC  C12  C11   aromatic  1.385  0.020  1.385
 TCC  C12  C7    aromatic  1.383  0.020  1.383
 TCC  C12  H12C  single    0.930  0.020  1.080
 TCC  C11  CL2   single    1.733  0.020  1.733
 TCC  C11  C10   aromatic  1.384  0.020  1.384
 TCC  C10  C9    aromatic  1.384  0.020  1.384
 TCC  C10  H10C  single    0.930  0.020  1.080
 TCC  C9   CL1   single    1.735  0.020  1.735
 TCC  C9   C8    aromatic  1.400  0.020  1.400
 TCC  C8   N1    single    1.383  0.020  1.383
 TCC  C8   C7    aromatic  1.398  0.020  1.398
 TCC  N1   C4    single    1.420  0.020  1.420
 TCC  N1   HN1   single    0.890  0.020  1.040
 TCC  C4   C5    aromatic  1.389  0.020  1.389
 TCC  C4   C3    aromatic  1.397  0.020  1.397
 TCC  C5   C6    aromatic  1.386  0.020  1.386
 TCC  C5   HC5   single    0.930  0.020  1.080
 TCC  C6   C1    aromatic  1.391  0.020  1.391
 TCC  C6   HC6   single    0.930  0.020  1.080
 TCC  C1   C2    aromatic  1.385  0.020  1.385
 TCC  C1   HC1   single    0.930  0.020  1.080
 TCC  C2   C3    aromatic  1.393  0.020  1.393
 TCC  C2   HC2   single    0.930  0.020  1.080
 TCC  C3   O1    single    1.342  0.020  1.342
 TCC  O1   HO1   single    0.850  0.020  0.980
 TCC  C7   HC7   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
 TCC  H12C  C12  C7   119.59  3.000
 TCC  H12C  C12  C11  120.67  3.000
 TCC  C7    C12  C11  119.75  3.000
 TCC  C10   C11  CL2  119.50  3.000
 TCC  C10   C11  C12  120.38  3.000
 TCC  CL2   C11  C12  120.11  3.000
 TCC  H10C  C10  C9   119.97  3.000
 TCC  H10C  C10  C11  120.91  3.000
 TCC  C9    C10  C11  119.12  3.000
 TCC  C8    C9   CL1  119.26  3.000
 TCC  C8    C9   C10  122.23  3.000
 TCC  CL1   C9   C10  118.51  3.000
 TCC  C7    C8   N1   121.89  3.000
 TCC  C7    C8   C9   116.88  3.000
 TCC  N1    C8   C9   121.20  3.000
 TCC  HN1   N1   C4   114.68  3.000
 TCC  HN1   N1   C8   115.10  3.000
 TCC  C4    N1   C8   120.37  3.000
 TCC  C3    C4   C5   119.98  3.000
 TCC  C3    C4   N1   117.58  3.000
 TCC  C5    C4   N1   122.44  3.000
 TCC  HC5   C5   C6   120.40  3.000
 TCC  HC5   C5   C4   119.09  3.000
 TCC  C6    C5   C4   120.50  3.000
 TCC  HC6   C6   C1   120.47  3.000
 TCC  HC6   C6   C5   120.26  3.000
 TCC  C1    C6   C5   119.27  3.000
 TCC  HC1   C1   C2   119.15  3.000
 TCC  HC1   C1   C6   119.97  3.000
 TCC  C2    C1   C6   120.88  3.000
 TCC  HC2   C2   C3   119.52  3.000
 TCC  HC2   C2   C1   120.71  3.000
 TCC  C3    C2   C1   119.77  3.000
 TCC  O1    C3   C2   119.25  3.000
 TCC  O1    C3   C4   121.15  3.000
 TCC  C2    C3   C4   119.59  3.000
 TCC  HO1   O1   C3   108.35  3.000
 TCC  HC7   C7   C8   119.65  3.000
 TCC  HC7   C7   C12  118.71  3.000
 TCC  C8    C7   C12  121.64  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
 TCC  CONST_01  C9    C10  C11  C12    0.00   0.0  0
 TCC  CONST_02  C9    C8   C7   C12    0.00   0.0  0
 TCC  CONST_03  C8    C7   C12  C11    0.00   0.0  0
 TCC  CONST_04  C8    C9   C10  C11    0.00   0.0  0
 TCC  CONST_05  C7    C12  C11  C10    0.00   0.0  0
 TCC  CONST_06  C7    C8   C9   C10    0.00   0.0  0
 TCC  CONST_07  C1    C6   C5   C4     0.00   0.0  0
 TCC  CONST_08  C1    C2   C3   C4     0.00   0.0  0
 TCC  CONST_09  C2    C3   C4   C5     0.00   0.0  0
 TCC  CONST_10  C2    C1   C6   C5     0.00   0.0  0
 TCC  CONST_11  C3    C4   C5   C6     0.00   0.0  0
 TCC  CONST_12  C3    C2   C1   C6     0.00   0.0  0
 TCC  CONST_13  N1    C8   C7   C12  180.00   0.0  0
 TCC  CONST_14  CL1   C9   C10  C11  180.00   0.0  0
 TCC  CONST_15  C7    C12  C11  CL2  180.00   0.0  0
 TCC  CONST_16  C9    C10  C11  CL2  180.00   0.0  0
 TCC  CONST_17  N1    C8   C9   C10  180.00   0.0  0
 TCC  CONST_18  C7    C8   C9   CL1  180.00   0.0  0
 TCC  CONST_19  C6    C5   C4   N1   180.00   0.0  0
 TCC  CONST_20  C2    C3   C4   N1   180.00   0.0  0
 TCC  CONST_21  O1    C3   C4   C5   180.00   0.0  0
 TCC  CONST_22  O1    C3   C2   C1   180.00   0.0  0
 TCC  CONST_23  H10C  C10  C11  C12  180.00   0.0  0
 TCC  CONST_24  HC7   C7   C12  C11  180.00   0.0  0
 TCC  CONST_25  H12C  C12  C11  C10  180.00   0.0  0
 TCC  CONST_26  HC6   C6   C5   C4   180.00   0.0  0
 TCC  CONST_27  HC2   C2   C3   C4   180.00   0.0  0
 TCC  CONST_28  HC1   C1   C6   C5   180.00   0.0  0
 TCC  CONST_29  HC5   C5   C6   C1   180.00   0.0  0
 TCC  Var_01    C4    N1   C8   C9   162.91  30.0  2
 TCC  Var_02    C5    C4   N1   C8   -74.21  30.0  2

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
 TCC  plan-1  C12   0.020
 TCC  plan-1  C11   0.020
 TCC  plan-1  CL2   0.020
 TCC  plan-1  C10   0.020
 TCC  plan-1  C9    0.020
 TCC  plan-1  CL1   0.020
 TCC  plan-1  C8    0.020
 TCC  plan-1  N1    0.020
 TCC  plan-1  C7    0.020
 TCC  plan-1  H12C  0.020
 TCC  plan-1  H10C  0.020
 TCC  plan-1  HC7   0.020
 TCC  plan-2  N1    0.020
 TCC  plan-2  C4    0.020
 TCC  plan-2  C5    0.020
 TCC  plan-2  C6    0.020
 TCC  plan-2  C1    0.020
 TCC  plan-2  C2    0.020
 TCC  plan-2  C3    0.020
 TCC  plan-2  O1    0.020
 TCC  plan-2  HC5   0.020
 TCC  plan-2  HC6   0.020
 TCC  plan-2  HC1   0.020
 TCC  plan-2  HC2   0.020

