# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 16:27:27 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-(4-hydroxyphenyl)naphthalene-1-carbaldehyde oxime
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O/N=C/c1ccc(c2ccc(O)cc2)c3ccccc13
#
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
 555  555  '4-(4-hydroxyphenyl)naphthalene-1-carbaldehyde oxime'  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_555
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
 555  C1   C  CR16  0  -0.247   0.3833  -1.0574   0.1267
 555  C2   C  CR16  0  -0.256  -0.4425  -2.0963   0.5942
 555  C3   C  CR16  0  -0.330   0.0148  -3.3844   0.5912
 555  C4   C  CR66  0   0.090   1.3162  -3.6995   0.1291
 555  C5   C  CR66  0   0.130   2.1577  -2.6484  -0.3369
 555  C6   C  CR16  0  -0.348   1.6451  -1.3271  -0.3275
 555  C7   C  CR6   0   0.009   3.4692  -2.9623  -0.8069
 555  C8   C  CR16  0  -0.292   3.8810  -4.2748  -0.8145
 555  C9   C  CR16  0  -0.299   3.0443  -5.3047  -0.3633
 555  C10  C  CR6   0   0.053   1.7844  -5.0428   0.1122
 555  C11  C  CR6   0  -0.015   0.9294  -6.1536   0.5992
 555  C12  C  CR16  0  -0.266   0.8782  -6.4769   1.9514
 555  C13  C  CR16  0  -0.371   0.0916  -7.5236   2.4094
 555  C14  C  CR6   0   0.346  -0.6673  -8.2685   1.5106
 555  C15  C  CR16  0  -0.325  -0.6284  -7.9524   0.1545
 555  C16  C  CR16  0  -0.267   0.1633  -6.9054  -0.2885
 555  O1   O  OH1   0  -0.632  -1.4502  -9.2960   1.8952
 555  C17  C  C1    0  -0.116   4.3733  -1.9020  -1.2618
 555  N1   N  N     0  -0.108   5.3582  -2.1817  -2.0133
 555  O2   O  OH1   0  -0.544   6.1264  -1.0950  -2.2970
 555  H1   H  HCR6  0   0.262   0.0183  -0.0387   0.1237
 555  H2   H  HCR6  0   0.261  -1.4397  -1.8736   0.9498
 555  H3   H  HCR6  0   0.254  -0.6243  -4.1820   0.9463
 555  H6   H  HCR6  0   0.250   2.2454  -0.5054  -0.6926
 555  H8   H  HCR6  0   0.260   4.8762  -4.5225  -1.1597
 555  H9   H  HCR6  0   0.255   3.4095  -6.3237  -0.3787
 555  H12  H  HCR6  0   0.256   1.4638  -5.9082   2.6631
 555  H13  H  HCR6  0   0.272   0.0730  -7.7573   3.4680
 555  H15  H  HCR6  0   0.265  -1.2193  -8.5261  -0.5484
 555  H16  H  HCR6  0   0.253   0.1815  -6.6688  -1.3451
 555  HO1  H  HOH1  0   0.474  -1.3830  -9.4336   2.8465
 555  H17  H  H     0   0.247   4.2042  -0.8805  -0.9274
 555  HO2  H  HOH1  0   0.478   6.8219  -1.4362  -2.8693

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
 555  C1   C6   aromatic  1.368  0.020  1.368
 555  C1   C2   aromatic  1.407  0.020  1.407
 555  C1   H1   single    0.930  0.020  1.080
 555  C2   C3   aromatic  1.367  0.020  1.367
 555  C2   H2   single    0.930  0.020  1.080
 555  C3   C4   aromatic  1.417  0.020  1.417
 555  C3   H3   single    0.930  0.020  1.080
 555  C4   C5   aromatic  1.425  0.020  1.425
 555  C4   C10  aromatic  1.423  0.020  1.423
 555  C5   C6   aromatic  1.417  0.020  1.417
 555  C5   C7   aromatic  1.428  0.020  1.428
 555  C6   H6   single    0.930  0.020  1.080
 555  C7   C17  single    1.466  0.020  1.466
 555  C7   C8   aromatic  1.376  0.020  1.376
 555  C8   C9   aromatic  1.402  0.020  1.402
 555  C8   H8   single    0.930  0.020  1.080
 555  C9   C10  aromatic  1.372  0.020  1.372
 555  C9   H9   single    0.930  0.020  1.080
 555  C10  C11  single    1.484  0.020  1.484
 555  C11  C16  aromatic  1.393  0.020  1.393
 555  C11  C12  aromatic  1.391  0.020  1.391
 555  C12  C13  aromatic  1.387  0.020  1.387
 555  C12  H12  single    0.930  0.020  1.080
 555  C13  C14  aromatic  1.392  0.020  1.392
 555  C13  H13  single    0.930  0.020  1.080
 555  C14  C15  aromatic  1.393  0.020  1.393
 555  C14  O1   single    1.348  0.020  1.348
 555  C15  C16  aromatic  1.385  0.020  1.385
 555  C15  H15  single    0.930  0.020  1.080
 555  C16  H16  single    0.930  0.020  1.080
 555  O1   HO1  single    0.850  0.020  0.980
 555  C17  N1   double    1.270  0.020  1.270
 555  C17  H17  single    0.930  0.020  1.080
 555  N1   O2   single    1.361  0.020  1.361
 555  O2   HO2  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
 555  H1   C1   C6   119.72  3.000
 555  H1   C1   C2   119.87  3.000
 555  C6   C1   C2   120.40  3.000
 555  H2   C2   C3   120.20  3.000
 555  H2   C2   C1   119.88  3.000
 555  C3   C2   C1   119.92  3.000
 555  H3   C3   C4   119.06  3.000
 555  H3   C3   C2   119.76  3.000
 555  C4   C3   C2   121.18  3.000
 555  C10  C4   C5   119.88  3.000
 555  C10  C4   C3   121.08  3.000
 555  C5   C4   C3   119.03  3.000
 555  C7   C5   C6   122.63  3.000
 555  C7   C5   C4   119.20  3.000
 555  C6   C5   C4   118.16  3.000
 555  H6   C6   C5   120.37  3.000
 555  H6   C6   C1   118.32  3.000
 555  C5   C6   C1   121.31  3.000
 555  C17  C7   C8   120.25  3.000
 555  C8   C7   C5   119.11  3.000
 555  C17  C7   C5   120.64  3.000
 555  H8   C8   C9   118.92  3.000
 555  H8   C8   C7   119.70  3.000
 555  C9   C8   C7   121.37  3.000
 555  H9   C9   C10  119.63  3.000
 555  H9   C9   C8   119.06  3.000
 555  C10  C9   C8   121.30  3.000
 555  C11  C10  C9   120.00  3.000
 555  C11  C10  C4   120.88  3.000
 555  C9   C10  C4   119.12  3.000
 555  C16  C11  C12  118.28  3.000
 555  C12  C11  C10  120.94  3.000
 555  C16  C11  C10  120.78  3.000
 555  H12  C12  C13  119.07  3.000
 555  H12  C12  C11  119.79  3.000
 555  C13  C12  C11  121.14  3.000
 555  H13  C13  C14  120.38  3.000
 555  H13  C13  C12  119.65  3.000
 555  C14  C13  C12  119.97  3.000
 555  O1   C14  C15  117.84  3.000
 555  O1   C14  C13  122.70  3.000
 555  C15  C14  C13  119.46  3.000
 555  H15  C15  C16  120.31  3.000
 555  H15  C15  C14  119.77  3.000
 555  C16  C15  C14  119.92  3.000
 555  H16  C16  C15  119.13  3.000
 555  H16  C16  C11  119.64  3.000
 555  C15  C16  C11  121.23  3.000
 555  HO1  O1   C14  110.50  3.000
 555  H17  C17  N1   120.61  3.000
 555  H17  C17  C7   119.20  3.000
 555  N1   C17  C7   120.17  3.000
 555  O2   N1   C17  112.66  3.000
 555  HO2  O2   N1   104.40  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
 555  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 555  CONST_02  C7   C5   C6   C1    180.00   0.0  0
 555  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 555  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 555  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 555  CONST_06  C10  C4   C3   C2    180.00   0.0  0
 555  CONST_07  C6   C1   C2   C3      0.00   0.0  0
 555  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 555  CONST_09  C7   C5   C4   C3    180.00   0.0  0
 555  CONST_10  C9   C10  C4   C3    180.00   0.0  0
 555  CONST_11  C11  C10  C4   C3      0.00   0.0  0
 555  CONST_12  C8   C7   C5   C4      0.00   0.0  0
 555  CONST_13  C8   C9   C10  C4      0.00   0.0  0
 555  CONST_16  C9   C10  C4   C5      0.00   0.0  0
 555  CONST_17  C11  C10  C4   C5    180.00   0.0  0
 555  CONST_18  C9   C8   C7   C5      0.00   0.0  0
 555  CONST_19  C10  C4   C5   C6    180.00   0.0  0
 555  CONST_20  C8   C7   C5   C6    180.00   0.0  0
 555  CONST_21  C10  C4   C5   C7      0.00   0.0  0
 555  CONST_22  C10  C9   C8   C7      0.00   0.0  0
 555  CONST_23  C11  C10  C9   C8    180.00   0.0  0
 555  CONST_26  C15  C16  C11  C10   180.00   0.0  0
 555  CONST_27  C13  C12  C11  C10   180.00   0.0  0
 555  CONST_28  C14  C15  C16  C11     0.00   0.0  0
 555  CONST_29  C14  C13  C12  C11     0.00   0.0  0
 555  CONST_30  C15  C16  C11  C12     0.00   0.0  0
 555  CONST_31  C15  C14  C13  C12     0.00   0.0  0
 555  CONST_32  C16  C11  C12  C13     0.00   0.0  0
 555  CONST_33  C16  C15  C14  C13     0.00   0.0  0
 555  CONST_34  C17  C7   C5   C4    180.00   0.0  0
 555  CONST_35  C17  C7   C5   C6      0.00   0.0  0
 555  CONST_36  C17  C7   C8   C9    180.00   0.0  0
 555  CONST_37  O1   C14  C13  C12   180.00   0.0  0
 555  CONST_38  O1   C14  C15  C16   180.00   0.0  0
 555  CONST_39  H3   C3   C2   C1    180.00   0.0  0
 555  CONST_40  H6   C6   C1   C2    180.00   0.0  0
 555  CONST_41  H1   C1   C2   C3    180.00   0.0  0
 555  CONST_42  H2   C2   C3   C4    180.00   0.0  0
 555  CONST_43  H9   C9   C10  C4    180.00   0.0  0
 555  CONST_44  H8   C8   C7   C5    180.00   0.0  0
 555  CONST_45  H16  C16  C11  C10     0.00   0.0  0
 555  CONST_46  H12  C12  C11  C10     0.00   0.0  0
 555  CONST_47  H15  C15  C16  C11   180.00   0.0  0
 555  CONST_48  H13  C13  C12  C11   180.00   0.0  0
 555  Var_01    N1   C17  C7   C5   -160.05  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
 555  plan-1  C10  0.020
 555  plan-1  C11  0.020
 555  plan-1  C12  0.020
 555  plan-1  C13  0.020
 555  plan-1  C14  0.020
 555  plan-1  C15  0.020
 555  plan-1  C16  0.020
 555  plan-1  O1   0.020
 555  plan-1  H12  0.020
 555  plan-1  H13  0.020
 555  plan-1  H15  0.020
 555  plan-1  H16  0.020
 555  plan-2  C1   0.020
 555  plan-2  C2   0.020
 555  plan-2  C3   0.020
 555  plan-2  C4   0.020
 555  plan-2  C5   0.020
 555  plan-2  C6   0.020
 555  plan-2  C7   0.020
 555  plan-2  C8   0.020
 555  plan-2  C9   0.020
 555  plan-2  C10  0.020
 555  plan-2  C11  0.020
 555  plan-2  C17  0.020
 555  plan-2  H1   0.020
 555  plan-2  H2   0.020
 555  plan-2  H3   0.020
 555  plan-2  H6   0.020
 555  plan-2  H8   0.020
 555  plan-2  H9   0.020
 555  plan-3  C7   0.020
 555  plan-3  C17  0.020
 555  plan-3  N1   0.020
 555  plan-3  O2   0.020
 555  plan-3  H17  0.020

