# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:28:55 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)N=Cc2c(O)ccc3ccccc23
#
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
 3TI  3TI  1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol  ligand  33  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3TI
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
 3TI  N01   N  N     0  -0.573   1.0357  -0.7968   0.0926
 3TI  C02   C  CR6   0   0.281   2.3598  -0.3546   0.0485
 3TI  C03   C  CR16  0  -0.298   3.3333  -1.1710   0.6262
 3TI  C04   C  CR16  0  -0.328   4.6655  -0.8021   0.6339
 3TI  C05   C  CR6   0   0.349   5.0608   0.3947   0.0387
 3TI  C06   C  CR16  0  -0.376   4.1017   1.2042  -0.5662
 3TI  C07   C  CR16  0  -0.301   2.7675   0.8324  -0.5615
 3TI  C08   C  C1    0   0.047   0.0448   0.0173   0.0716
 3TI  C09   C  CR6   0  -0.151  -1.3231  -0.4518   0.0748
 3TI  C10   C  CR6   0   0.359  -1.5799  -1.8267   0.0896
 3TI  C11   C  CR16  0  -0.348  -2.9098  -2.3105   0.0857
 3TI  C12   C  CR16  0  -0.296  -3.9548  -1.4405   0.0715
 3TI  C13   C  CR66  0   0.068  -3.7504  -0.0373   0.0610
 3TI  C14   C  CR66  0   0.144  -2.4252   0.4689   0.0630
 3TI  C15   C  CR16  0  -0.370  -2.2660   1.8745   0.0530
 3TI  C16   C  CR16  0  -0.237  -3.3513   2.7135   0.0415
 3TI  C17   C  CR16  0  -0.273  -4.6603   2.2031   0.0389
 3TI  C18   C  CR16  0  -0.298  -4.8496   0.8474   0.0485
 3TI  O19   O  OH1   0  -0.630   6.3699   0.7097   0.0630
 3TI  O20   O  OH1   0  -0.624  -0.6124  -2.7304   0.1086
 3TI  H03   H  HCR6  0   0.265   3.0325  -2.1043   1.0854
 3TI  H04   H  HCR6  0   0.268   5.4050  -1.4435   1.0962
 3TI  H06   H  HCR6  0   0.277   4.3954   2.1260  -1.0551
 3TI  H07   H  HCR6  0   0.271   2.0517   1.4698  -1.0656
 3TI  H08   H  H     0   0.256   0.2147   1.0928   0.0614
 3TI  H11   H  HCR6  0   0.273  -3.0738  -3.3804   0.0946
 3TI  H12   H  HCR6  0   0.267  -4.9694  -1.8201   0.0691
 3TI  H15   H  HCR6  0   0.251  -1.2811   2.3192   0.0554
 3TI  H16   H  HCR6  0   0.262  -3.1939   3.7842   0.0345
 3TI  H17   H  HCR6  0   0.258  -5.5055   2.8780   0.0292
 3TI  H18   H  HCR6  0   0.258  -5.8511   0.4336   0.0468
 3TI  HO19  H  HOH1  0   0.476   6.5229   1.5508  -0.3817
 3TI  HO20  H  HOH1  0   0.477   0.2609  -2.2368   0.1155

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
 3TI  N01  C08   double    1.283  0.020  1.283
 3TI  N01  C02   single    1.397  0.020  1.397
 3TI  C02  C03   aromatic  1.396  0.020  1.396
 3TI  C02  C07   aromatic  1.395  0.020  1.395
 3TI  C03  C04   aromatic  1.382  0.020  1.382
 3TI  C03  H03   single    0.930  0.020  1.080
 3TI  C04  C05   aromatic  1.394  0.020  1.394
 3TI  C04  H04   single    0.930  0.020  1.080
 3TI  C06  C05   aromatic  1.393  0.020  1.393
 3TI  C05  O19   single    1.347  0.020  1.347
 3TI  C07  C06   aromatic  1.385  0.020  1.385
 3TI  C06  H06   single    0.930  0.020  1.080
 3TI  C07  H07   single    0.930  0.020  1.080
 3TI  C09  C08   single    1.446  0.020  1.446
 3TI  C08  H08   single    0.930  0.020  1.080
 3TI  C10  C09   aromatic  1.399  0.020  1.399
 3TI  C09  C14   aromatic  1.436  0.020  1.436
 3TI  C11  C10   aromatic  1.415  0.020  1.415
 3TI  O20  C10   single    1.324  0.020  1.324
 3TI  C11  C12   aromatic  1.360  0.020  1.360
 3TI  C11  H11   single    0.930  0.020  1.080
 3TI  C12  C13   aromatic  1.418  0.020  1.418
 3TI  C12  H12   single    0.930  0.020  1.080
 3TI  C13  C18   aromatic  1.411  0.020  1.411
 3TI  C13  C14   aromatic  1.419  0.020  1.419
 3TI  C14  C15   aromatic  1.415  0.020  1.415
 3TI  C15  C16   aromatic  1.372  0.020  1.372
 3TI  C15  H15   single    0.930  0.020  1.080
 3TI  C17  C16   aromatic  1.405  0.020  1.405
 3TI  C16  H16   single    0.930  0.020  1.080
 3TI  C18  C17   aromatic  1.369  0.020  1.369
 3TI  C17  H17   single    0.930  0.020  1.080
 3TI  C18  H18   single    0.930  0.020  1.080
 3TI  O19  HO19  single    0.850  0.020  0.980
 3TI  O20  HO20  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
 3TI  C08   N01  C02  122.07  3.000
 3TI  C07   C02  C03  118.34  3.000
 3TI  C07   C02  N01  124.07  3.000
 3TI  C03   C02  N01  117.58  3.000
 3TI  H03   C03  C04  119.69  3.000
 3TI  H03   C03  C02  119.08  3.000
 3TI  C04   C03  C02  121.23  3.000
 3TI  H04   C04  C05  119.82  3.000
 3TI  H04   C04  C03  120.17  3.000
 3TI  C05   C04  C03  120.01  3.000
 3TI  O19   C05  C06  122.76  3.000
 3TI  O19   C05  C04  117.96  3.000
 3TI  C06   C05  C04  119.28  3.000
 3TI  H06   C06  C07  119.40  3.000
 3TI  H06   C06  C05  120.22  3.000
 3TI  C07   C06  C05  120.37  3.000
 3TI  H07   C07  C06  118.49  3.000
 3TI  H07   C07  C02  120.73  3.000
 3TI  C06   C07  C02  120.75  3.000
 3TI  H08   C08  C09  117.90  3.000
 3TI  H08   C08  N01  120.44  3.000
 3TI  C09   C08  N01  121.66  3.000
 3TI  C14   C09  C10  119.29  3.000
 3TI  C14   C09  C08  121.20  3.000
 3TI  C10   C09  C08  119.51  3.000
 3TI  O20   C10  C11  116.96  3.000
 3TI  O20   C10  C09  122.47  3.000
 3TI  C11   C10  C09  120.57  3.000
 3TI  H11   C11  C12  121.06  3.000
 3TI  H11   C11  C10  118.71  3.000
 3TI  C12   C11  C10  120.23  3.000
 3TI  H12   C12  C13  118.79  3.000
 3TI  H12   C12  C11  119.71  3.000
 3TI  C13   C12  C11  121.49  3.000
 3TI  C18   C13  C14  120.27  3.000
 3TI  C14   C13  C12  119.19  3.000
 3TI  C18   C13  C12  120.54  3.000
 3TI  C15   C14  C13  117.37  3.000
 3TI  C15   C14  C09  123.41  3.000
 3TI  C13   C14  C09  119.22  3.000
 3TI  H15   C15  C16  117.99  3.000
 3TI  H15   C15  C14  120.76  3.000
 3TI  C16   C15  C14  121.25  3.000
 3TI  H16   C16  C17  119.66  3.000
 3TI  H16   C16  C15  119.35  3.000
 3TI  C17   C16  C15  120.99  3.000
 3TI  H17   C17  C18  120.66  3.000
 3TI  H17   C17  C16  120.09  3.000
 3TI  C18   C17  C16  119.25  3.000
 3TI  H18   C18  C17  120.40  3.000
 3TI  H18   C18  C13  118.72  3.000
 3TI  C17   C18  C13  120.88  3.000
 3TI  HO19  O19  C05  110.49  3.000
 3TI  HO20  O20  C10  107.48  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
 3TI  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 3TI  CONST_02  C05  C06  C07  C02    0.00   0.0  0
 3TI  CONST_03  C06  C07  C02  C03    0.00   0.0  0
 3TI  CONST_04  C06  C05  C04  C03    0.00   0.0  0
 3TI  CONST_05  C07  C02  C03  C04    0.00   0.0  0
 3TI  CONST_06  C07  C06  C05  C04    0.00   0.0  0
 3TI  CONST_07  C12  C11  C10  C09    0.00   0.0  0
 3TI  CONST_08  C12  C13  C14  C09    0.00   0.0  0
 3TI  CONST_09  C18  C13  C14  C09  180.00   0.0  0
 3TI  CONST_10  C16  C15  C14  C09  180.00   0.0  0
 3TI  CONST_11  C13  C14  C09  C10    0.00   0.0  0
 3TI  CONST_12  C15  C14  C09  C10  180.00   0.0  0
 3TI  CONST_13  C13  C12  C11  C10    0.00   0.0  0
 3TI  CONST_14  C14  C09  C10  C11    0.00   0.0  0
 3TI  CONST_15  C18  C13  C12  C11  180.00   0.0  0
 3TI  CONST_16  C14  C13  C12  C11    0.00   0.0  0
 3TI  CONST_17  C17  C18  C13  C12  180.00   0.0  0
 3TI  CONST_18  C15  C14  C13  C12  180.00   0.0  0
 3TI  CONST_19  C16  C17  C18  C13    0.00   0.0  0
 3TI  CONST_20  C16  C15  C14  C13    0.00   0.0  0
 3TI  CONST_21  C17  C18  C13  C14    0.00   0.0  0
 3TI  CONST_22  C17  C16  C15  C14    0.00   0.0  0
 3TI  CONST_23  C18  C13  C14  C15    0.00   0.0  0
 3TI  CONST_24  C18  C17  C16  C15    0.00   0.0  0
 3TI  CONST_25  C04  C03  C02  N01  180.00   0.0  0
 3TI  CONST_26  C06  C07  C02  N01  180.00   0.0  0
 3TI  CONST_27  O19  C05  C04  C03  180.00   0.0  0
 3TI  CONST_28  O19  C05  C06  C07  180.00   0.0  0
 3TI  CONST_29  C11  C10  C09  C08  180.00   0.0  0
 3TI  CONST_30  C13  C14  C09  C08  180.00   0.0  0
 3TI  CONST_31  C15  C14  C09  C08    0.00   0.0  0
 3TI  CONST_32  O20  C10  C11  C12  180.00   0.0  0
 3TI  CONST_33  O20  C10  C09  C14  180.00   0.0  0
 3TI  CONST_34  H04  C04  C03  C02  180.00   0.0  0
 3TI  CONST_35  H06  C06  C07  C02  180.00   0.0  0
 3TI  CONST_36  H07  C07  C02  C03  180.00   0.0  0
 3TI  CONST_37  H03  C03  C04  C05  180.00   0.0  0
 3TI  CONST_38  H11  C11  C10  C09  180.00   0.0  0
 3TI  CONST_39  H15  C15  C14  C09    0.00   0.0  0
 3TI  CONST_40  H12  C12  C11  C10  180.00   0.0  0
 3TI  CONST_41  H18  C18  C13  C12    0.00   0.0  0
 3TI  CONST_42  H17  C17  C18  C13  180.00   0.0  0
 3TI  CONST_43  H16  C16  C15  C14  180.00   0.0  0
 3TI  Var_01    C09  C08  N01  C02  178.00   0.0  2
 3TI  Var_02    C10  C09  C08  N01   -0.56  30.0  3

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
 3TI  plan-1  N01  0.020
 3TI  plan-1  C02  0.020
 3TI  plan-1  C03  0.020
 3TI  plan-1  C04  0.020
 3TI  plan-1  C05  0.020
 3TI  plan-1  C06  0.020
 3TI  plan-1  C07  0.020
 3TI  plan-1  O19  0.020
 3TI  plan-1  H03  0.020
 3TI  plan-1  H04  0.020
 3TI  plan-1  H06  0.020
 3TI  plan-1  H07  0.020
 3TI  plan-2  C08  0.020
 3TI  plan-2  C09  0.020
 3TI  plan-2  C10  0.020
 3TI  plan-2  C11  0.020
 3TI  plan-2  C12  0.020
 3TI  plan-2  C13  0.020
 3TI  plan-2  C14  0.020
 3TI  plan-2  C15  0.020
 3TI  plan-2  C16  0.020
 3TI  plan-2  C17  0.020
 3TI  plan-2  C18  0.020
 3TI  plan-2  O20  0.020
 3TI  plan-2  H11  0.020
 3TI  plan-2  H12  0.020
 3TI  plan-2  H15  0.020
 3TI  plan-2  H16  0.020
 3TI  plan-2  H17  0.020
 3TI  plan-2  H18  0.020
 3TI  plan-3  N01  0.020
 3TI  plan-3  C02  0.020
 3TI  plan-3  C08  0.020
 3TI  plan-3  C09  0.020
 3TI  plan-3  H08  0.020

