# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:33:20 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1
#
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
 TCT  TCT  6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol  ligand  31  20  .  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_TCT
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
 TCT  C16   C   CR16  0  -0.313  -0.2411   1.4381   1.8531
 TCT  C15   C   CR16  0  -0.310  -0.5432   0.9202   0.6258
 TCT  C14   C   CR6   0   0.340  -0.6505  -0.4786   0.4600
 TCT  C13   C   CR16  0  -0.403  -0.4524  -1.3248   1.5139
 TCT  C12   C   CR66  0   0.106  -0.1490  -0.8039   2.7929
 TCT  C11   C   CR66  0   0.128  -0.0343   0.5978   2.9741
 TCT  C10   C   CR16  0  -0.415   0.2742   1.1203   4.2480
 TCT  C9    C   CR6   0   0.361   0.4675   0.2788   5.3152
 TCT  O3    O   OH1   0  -0.633   0.7594   0.8129   6.5178
 TCT  C8    C   CR16  0  -0.377   0.3584  -1.1204   5.1385
 TCT  C7    C   CR16  0  -0.299   0.0587  -1.6424   3.9114
 TCT  O2    O   O2    0  -0.505  -1.0088  -1.0166  -0.7479
 TCT  C3    C   CR6   0   0.264  -0.4509  -0.4984  -1.8808
 TCT  C4    C   CR16  0  -0.310   0.9157  -0.3392  -2.0275
 TCT  C5    C   CR16  0  -0.239   1.4508   0.1511  -3.2110
 TCT  C6    C   CR6   0  -0.036   0.5866   0.4726  -4.2424
 TCT  CL1   CL  CL    0  -0.127   1.2262   1.0840  -5.7329
 TCT  C1    C   CR16  0  -0.343  -0.7855   0.3187  -4.1181
 TCT  C2    C   CR6   0   0.295  -1.3161  -0.1624  -2.9267
 TCT  O1    O   OH1   0  -0.612  -2.6311  -0.3285  -2.7224
 TCT  H16C  H   HCR6  0   0.261  -0.1655   2.5113   1.9772
 TCT  H15C  H   HCR6  0   0.277  -0.7059   1.5842  -0.2140
 TCT  H13C  H   HCR6  0   0.266  -0.5327  -2.3968   1.3770
 TCT  H10C  H   HCR6  0   0.261   0.3564   2.1931   4.3796
 TCT  HO3   H   HOH1  0   0.476   0.8690   0.1197   7.1781
 TCT  HC8   H   HCR6  0   0.277   0.5135  -1.7822   5.9833
 TCT  HC7   H   HCR6  0   0.263  -0.0207  -2.7157   3.7905
 TCT  HC4   H   HCR6  0   0.289   1.5787  -0.6049  -1.2133
 TCT  HC5   H   HCR6  0   0.282   2.5192   0.2709  -3.3192
 TCT  HC1   H   HCR6  0   0.298  -1.4435   0.5828  -4.9373
 TCT  HO1   H   HOH1  0   0.481  -3.1303  -0.0581  -3.5015

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
 TCT  C16  C15   aromatic  1.366  0.020  1.366
 TCT  C16  C11   aromatic  1.416  0.020  1.416
 TCT  C16  H16C  single    0.930  0.020  1.080
 TCT  C15  C14   aromatic  1.413  0.020  1.413
 TCT  C15  H15C  single    0.930  0.020  1.080
 TCT  C14  C13   aromatic  1.366  0.020  1.366
 TCT  C14  O2    single    1.370  0.020  1.370
 TCT  C13  C12   aromatic  1.414  0.020  1.414
 TCT  C13  H13C  single    0.930  0.020  1.080
 TCT  C12  C11   aromatic  1.418  0.020  1.418
 TCT  C12  C7    aromatic  1.413  0.020  1.413
 TCT  C11  C10   aromatic  1.411  0.020  1.411
 TCT  C10  C9    aromatic  1.373  0.020  1.373
 TCT  C10  H10C  single    0.930  0.020  1.080
 TCT  C9   O3    single    1.348  0.020  1.348
 TCT  C9   C8    aromatic  1.415  0.020  1.415
 TCT  O3   HO3   single    0.850  0.020  0.980
 TCT  C8   C7    aromatic  1.367  0.020  1.367
 TCT  C8   HC8   single    0.930  0.020  1.080
 TCT  C7   HC7   single    0.930  0.020  1.080
 TCT  O2   C3    single    1.365  0.020  1.365
 TCT  C3   C4    aromatic  1.384  0.020  1.384
 TCT  C3   C2    aromatic  1.398  0.020  1.398
 TCT  C4   C5    aromatic  1.388  0.020  1.388
 TCT  C4   HC4   single    0.930  0.020  1.080
 TCT  C5   C6    aromatic  1.383  0.020  1.383
 TCT  C5   HC5   single    0.930  0.020  1.080
 TCT  C6   CL1   single    1.733  0.020  1.733
 TCT  C6   C1    aromatic  1.386  0.020  1.386
 TCT  C1   C2    aromatic  1.390  0.020  1.390
 TCT  C1   HC1   single    0.930  0.020  1.080
 TCT  C2   O1    single    1.341  0.020  1.341
 TCT  O1   HO1   single    0.850  0.020  0.980

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
 TCT  H16C  C16  C11  119.15  3.000
 TCT  H16C  C16  C15  119.61  3.000
 TCT  C11   C16  C15  121.24  3.000
 TCT  H15C  C15  C14  120.31  3.000
 TCT  H15C  C15  C16  119.84  3.000
 TCT  C14   C15  C16  119.85  3.000
 TCT  O2    C14  C13  118.35  3.000
 TCT  O2    C14  C15  120.81  3.000
 TCT  C13   C14  C15  120.79  3.000
 TCT  H13C  C13  C12  119.65  3.000
 TCT  H13C  C13  C14  120.30  3.000
 TCT  C12   C13  C14  120.05  3.000
 TCT  C7    C12  C11  118.26  3.000
 TCT  C7    C12  C13  121.93  3.000
 TCT  C11   C12  C13  119.81  3.000
 TCT  C10   C11  C12  119.94  3.000
 TCT  C10   C11  C16  121.80  3.000
 TCT  C12   C11  C16  118.26  3.000
 TCT  H10C  C10  C9   120.11  3.000
 TCT  H10C  C10  C11  119.51  3.000
 TCT  C9    C10  C11  120.38  3.000
 TCT  C8    C9   O3   121.34  3.000
 TCT  C8    C9   C10  119.89  3.000
 TCT  O3    C9   C10  118.77  3.000
 TCT  HO3   O3   C9   110.54  3.000
 TCT  HC8   C8   C7   119.85  3.000
 TCT  HC8   C8   C9   119.69  3.000
 TCT  C7    C8   C9   120.45  3.000
 TCT  HC7   C7   C8   119.66  3.000
 TCT  HC7   C7   C12  119.27  3.000
 TCT  C8    C7   C12  121.08  3.000
 TCT  C3    O2   C14  118.41  3.000
 TCT  C2    C3   C4   120.27  3.000
 TCT  C2    C3   O2   117.33  3.000
 TCT  C4    C3   O2   122.37  3.000
 TCT  HC4   C4   C5   119.44  3.000
 TCT  HC4   C4   C3   119.78  3.000
 TCT  C5    C4   C3   120.78  3.000
 TCT  HC5   C5   C6   121.15  3.000
 TCT  HC5   C5   C4   120.37  3.000
 TCT  C6    C5   C4   118.48  3.000
 TCT  C1    C6   CL1  118.78  3.000
 TCT  C1    C6   C5   121.71  3.000
 TCT  CL1   C6   C5   119.51  3.000
 TCT  HC1   C1   C2   120.04  3.000
 TCT  HC1   C1   C6   120.42  3.000
 TCT  C2    C1   C6   119.54  3.000
 TCT  O1    C2   C1   123.21  3.000
 TCT  O1    C2   C3   117.58  3.000
 TCT  C1    C2   C3   119.21  3.000
 TCT  HO1   O1   C2   110.48  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
 TCT  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 TCT  CONST_02  C13   C12  C11  C16    0.00   0.0  0
 TCT  CONST_03  C7    C12  C11  C16  180.00   0.0  0
 TCT  CONST_04  C9    C10  C11  C16  180.00   0.0  0
 TCT  CONST_05  C12   C11  C16  C15    0.00   0.0  0
 TCT  CONST_06  C10   C11  C16  C15  180.00   0.0  0
 TCT  CONST_07  C12   C13  C14  C15    0.00   0.0  0
 TCT  CONST_08  C11   C16  C15  C14    0.00   0.0  0
 TCT  CONST_09  C11   C12  C13  C14    0.00   0.0  0
 TCT  CONST_10  C7    C12  C13  C14  180.00   0.0  0
 TCT  CONST_11  C10   C11  C12  C13  180.00   0.0  0
 TCT  CONST_12  C8    C7   C12  C13  180.00   0.0  0
 TCT  CONST_13  C9    C10  C11  C12    0.00   0.0  0
 TCT  CONST_14  C9    C8   C7   C12    0.00   0.0  0
 TCT  CONST_15  C8    C7   C12  C11    0.00   0.0  0
 TCT  CONST_16  C8    C9   C10  C11    0.00   0.0  0
 TCT  CONST_17  C7    C12  C11  C10    0.00   0.0  0
 TCT  CONST_18  C7    C8   C9   C10    0.00   0.0  0
 TCT  CONST_19  C6    C5   C4   C3     0.00   0.0  0
 TCT  CONST_20  C6    C1   C2   C3     0.00   0.0  0
 TCT  CONST_21  C1    C2   C3   C4     0.00   0.0  0
 TCT  CONST_22  C1    C6   C5   C4     0.00   0.0  0
 TCT  CONST_23  C2    C3   C4   C5     0.00   0.0  0
 TCT  CONST_24  C2    C1   C6   C5     0.00   0.0  0
 TCT  CONST_25  O2    C14  C15  C16  180.00   0.0  0
 TCT  CONST_26  O2    C14  C13  C12  180.00   0.0  0
 TCT  CONST_27  O3    C9   C10  C11  180.00   0.0  0
 TCT  CONST_28  C7    C8   C9   O3   180.00   0.0  0
 TCT  CONST_29  C5    C4   C3   O2   180.00   0.0  0
 TCT  CONST_30  C1    C2   C3   O2   180.00   0.0  0
 TCT  CONST_31  O1    C2   C3   C4   180.00   0.0  0
 TCT  CONST_32  CL1   C6   C5   C4   180.00   0.0  0
 TCT  CONST_33  O1    C2   C1   C6   180.00   0.0  0
 TCT  CONST_34  C2    C1   C6   CL1  180.00   0.0  0
 TCT  CONST_35  H10C  C10  C11  C16    0.00   0.0  0
 TCT  CONST_36  H13C  C13  C14  C15  180.00   0.0  0
 TCT  CONST_37  H16C  C16  C15  C14  180.00   0.0  0
 TCT  CONST_38  H15C  C15  C14  C13  180.00   0.0  0
 TCT  CONST_39  HC7   C7   C12  C13    0.00   0.0  0
 TCT  CONST_40  HC8   C8   C7   C12  180.00   0.0  0
 TCT  CONST_41  HC5   C5   C4   C3   180.00   0.0  0
 TCT  CONST_42  HC1   C1   C2   C3   180.00   0.0  0
 TCT  CONST_43  HC4   C4   C5   C6   180.00   0.0  0
 TCT  Var_01    C4    C3   O2   C14   51.28  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
 TCT  plan-1  O2    0.020
 TCT  plan-1  C3    0.020
 TCT  plan-1  C4    0.020
 TCT  plan-1  C5    0.020
 TCT  plan-1  C6    0.020
 TCT  plan-1  CL1   0.020
 TCT  plan-1  C1    0.020
 TCT  plan-1  C2    0.020
 TCT  plan-1  O1    0.020
 TCT  plan-1  HC4   0.020
 TCT  plan-1  HC5   0.020
 TCT  plan-1  HC1   0.020
 TCT  plan-2  C16   0.020
 TCT  plan-2  C15   0.020
 TCT  plan-2  C14   0.020
 TCT  plan-2  C13   0.020
 TCT  plan-2  C12   0.020
 TCT  plan-2  C11   0.020
 TCT  plan-2  C10   0.020
 TCT  plan-2  C9    0.020
 TCT  plan-2  O3    0.020
 TCT  plan-2  C8    0.020
 TCT  plan-2  C7    0.020
 TCT  plan-2  O2    0.020
 TCT  plan-2  H16C  0.020
 TCT  plan-2  H15C  0.020
 TCT  plan-2  H13C  0.020
 TCT  plan-2  H10C  0.020
 TCT  plan-2  HC8   0.020
 TCT  plan-2  HC7   0.020

