# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:32:37 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34
#
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
 338  338  2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol  ligand  32  21  .  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_338
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
 338  C1   C  CR6   0   0.363   4.9688  -0.3204  -0.0744
 338  C2   C  CR16  0  -0.441   3.9025  -1.1820  -0.3248
 338  C3   C  CR56  0   0.364   2.6505  -0.6557  -0.0899
 338  C4   C  CR56  0   0.150   2.4109   0.6353   0.3639
 338  C5   C  CR16  0  -0.313   3.4826   1.4838   0.6085
 338  C6   C  CR16  0  -0.392   4.7567   0.9915   0.3842
 338  O10  O  O     0  -0.459   1.4486  -1.2522  -0.2467
 338  C11  C  CR5   0   0.490   0.5301  -0.3141   0.1206
 338  N12  N  N     0  -0.461   1.0464   0.8072   0.4863
 338  C13  C  CR6   0  -0.053  -0.8688  -0.7283   0.0770
 338  C15  C  CR66  0   0.130  -1.9464   0.2160   0.0362
 338  C16  C  CR66  0  -0.028  -3.2766  -0.2944   0.0257
 338  C17  C  CR16  0  -0.272  -3.5057  -1.6876   0.0505
 338  C18  C  CR16  0  -0.245  -2.4553  -2.5621   0.0763
 338  C19  C  CR16  0  -0.302  -1.1402  -2.0810   0.0883
 338  C23  C  CR16  0  -0.384  -1.7584   1.6178  -0.0183
 338  C24  C  CR16  0  -0.231  -2.8381   2.4574  -0.0678
 338  C25  C  CR16  0  -0.400  -4.1533   1.9688  -0.0630
 338  C26  C  CR6   0   0.335  -4.3723   0.6158  -0.0174
 338  O30  O  OH1   0  -0.631   6.2080  -0.8006  -0.2906
 338  O31  O  OH1   0  -0.619  -5.6022   0.0739  -0.0141
 338  H2   H  HCR6  0   0.284   4.0603  -2.1925  -0.6779
 338  H5   H  HCR6  0   0.272   3.3339   2.4954   0.9614
 338  H6   H  HCR6  0   0.278   5.6122   1.6316   0.5648
 338  H17  H  HCR6  0   0.266  -4.5174  -2.0681   0.0467
 338  H18  H  HCR6  0   0.267  -2.6305  -3.6290   0.0943
 338  H19  H  HCR6  0   0.269  -0.3340  -2.8003   0.1228
 338  H23  H  HCR6  0   0.266  -0.7622   2.0286  -0.0117
 338  H24  H  HCR6  0   0.263  -2.6804   3.5272  -0.1114
 338  H25  H  HCR6  0   0.274  -4.9878   2.6590  -0.0987
 338  H30  H  HOH1  0   0.477   6.8704  -0.1292  -0.0929
 338  H31  H  HOH1  0   0.481  -6.2730   0.7658  -0.0460

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
 338  C1   C2   aromatic  1.394  0.020  1.394
 338  C1   C6   aromatic  1.406  0.020  1.406
 338  C1   O30  single    1.347  0.020  1.347
 338  C2   C3   aromatic  1.378  0.020  1.378
 338  C2   H2   single    0.930  0.020  1.080
 338  C3   C4   aromatic  1.389  0.020  1.389
 338  C3   O10  aromatic  1.351  0.020  1.351
 338  C4   C5   aromatic  1.389  0.020  1.389
 338  C4   N12  aromatic  1.381  0.020  1.381
 338  C5   C6   aromatic  1.384  0.020  1.384
 338  C5   H5   single    0.930  0.020  1.080
 338  C6   H6   single    0.930  0.020  1.080
 338  O10  C11  aromatic  1.363  0.020  1.363
 338  C11  N12  aromatic  1.288  0.020  1.288
 338  C11  C13  single    1.460  0.020  1.460
 338  C13  C15  aromatic  1.433  0.020  1.433
 338  C13  C19  aromatic  1.380  0.020  1.380
 338  C15  C16  aromatic  1.425  0.020  1.425
 338  C15  C23  aromatic  1.415  0.020  1.415
 338  C16  C17  aromatic  1.412  0.020  1.412
 338  C16  C26  aromatic  1.425  0.020  1.425
 338  C17  C18  aromatic  1.367  0.020  1.367
 338  C17  H17  single    0.930  0.020  1.080
 338  C18  C19  aromatic  1.400  0.020  1.400
 338  C18  H18  single    0.930  0.020  1.080
 338  C19  H19  single    0.930  0.020  1.080
 338  C23  C24  aromatic  1.369  0.020  1.369
 338  C23  H23  single    0.930  0.020  1.080
 338  C24  C25  aromatic  1.403  0.020  1.403
 338  C24  H24  single    0.930  0.020  1.080
 338  C25  C26  aromatic  1.371  0.020  1.371
 338  C25  H25  single    0.930  0.020  1.080
 338  C26  O31  single    1.344  0.020  1.344
 338  O30  H30  single    0.850  0.020  0.980
 338  O31  H31  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
 338  O30  C1   C6   121.61  3.000
 338  O30  C1   C2   117.05  3.000
 338  C6   C1   C2   121.34  3.000
 338  H2   C2   C3   123.01  3.000
 338  H2   C2   C1   121.63  3.000
 338  C3   C2   C1   115.36  3.000
 338  O10  C3   C4   107.14  3.000
 338  O10  C3   C2   128.30  3.000
 338  C4   C3   C2   124.56  3.000
 338  N12  C4   C5   132.14  3.000
 338  N12  C4   C3   108.37  3.000
 338  C5   C4   C3   119.49  3.000
 338  H5   C5   C6   120.80  3.000
 338  H5   C5   C4   121.52  3.000
 338  C6   C5   C4   117.68  3.000
 338  H6   C6   C5   119.32  3.000
 338  H6   C6   C1   119.11  3.000
 338  C5   C6   C1   121.58  3.000
 338  C11  O10  C3   105.33  3.000
 338  C13  C11  N12  129.79  3.000
 338  C13  C11  O10  116.26  3.000
 338  N12  C11  O10  113.92  3.000
 338  C11  N12  C4   105.23  3.000
 338  C19  C13  C15  119.89  3.000
 338  C19  C13  C11  117.81  3.000
 338  C15  C13  C11  122.30  3.000
 338  C23  C15  C16  118.59  3.000
 338  C23  C15  C13  123.62  3.000
 338  C16  C15  C13  117.78  3.000
 338  C26  C16  C17  120.39  3.000
 338  C26  C16  C15  119.29  3.000
 338  C17  C16  C15  120.32  3.000
 338  H17  C17  C18  119.61  3.000
 338  H17  C17  C16  119.94  3.000
 338  C18  C17  C16  120.45  3.000
 338  H18  C18  C19  119.40  3.000
 338  H18  C18  C17  120.47  3.000
 338  C19  C18  C17  120.13  3.000
 338  H19  C19  C18  118.17  3.000
 338  H19  C19  C13  120.39  3.000
 338  C18  C19  C13  121.43  3.000
 338  H23  C23  C24  119.71  3.000
 338  H23  C23  C15  120.01  3.000
 338  C24  C23  C15  120.28  3.000
 338  H24  C24  C25  118.75  3.000
 338  H24  C24  C23  119.53  3.000
 338  C25  C24  C23  121.72  3.000
 338  H25  C25  C26  120.43  3.000
 338  H25  C25  C24  120.00  3.000
 338  C26  C25  C24  119.57  3.000
 338  O31  C26  C25  122.96  3.000
 338  O31  C26  C16  116.49  3.000
 338  C25  C26  C16  120.55  3.000
 338  H30  O30  C1   110.56  3.000
 338  H31  O31  C26  110.32  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
 338  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 338  CONST_02  O10  C3   C2   C1   180.00  0.0  0
 338  CONST_03  C4   C5   C6   C1     0.00  0.0  0
 338  CONST_04  C5   C6   C1   C2     0.00  0.0  0
 338  CONST_05  C5   C4   C3   C2     0.00  0.0  0
 338  CONST_06  N12  C4   C3   C2   180.00  0.0  0
 338  CONST_07  C11  O10  C3   C2   180.00  0.0  0
 338  CONST_08  C6   C1   C2   C3     0.00  0.0  0
 338  CONST_09  C6   C5   C4   C3     0.00  0.0  0
 338  CONST_10  C11  N12  C4   C3     0.00  0.0  0
 338  CONST_11  N12  C11  O10  C3     0.00  0.0  0
 338  CONST_12  C13  C11  O10  C3   180.00  0.0  0
 338  CONST_13  C11  O10  C3   C4     0.00  0.0  0
 338  CONST_14  O10  C11  N12  C4     0.00  0.0  0
 338  CONST_15  C13  C11  N12  C4   180.00  0.0  0
 338  CONST_16  O10  C3   C4   C5   180.00  0.0  0
 338  CONST_17  C11  N12  C4   C5   180.00  0.0  0
 338  CONST_18  N12  C4   C5   C6   180.00  0.0  0
 338  CONST_19  N12  C4   C3   O10    0.00  0.0  0
 338  CONST_22  C16  C15  C13  C11  180.00  0.0  0
 338  CONST_23  C23  C15  C13  C11    0.00  0.0  0
 338  CONST_24  C18  C19  C13  C11  180.00  0.0  0
 338  CONST_27  C17  C16  C15  C13    0.00  0.0  0
 338  CONST_28  C26  C16  C15  C13  180.00  0.0  0
 338  CONST_29  C24  C23  C15  C13  180.00  0.0  0
 338  CONST_30  C17  C18  C19  C13    0.00  0.0  0
 338  CONST_31  C18  C19  C13  C15    0.00  0.0  0
 338  CONST_32  C18  C17  C16  C15    0.00  0.0  0
 338  CONST_33  C25  C26  C16  C15    0.00  0.0  0
 338  CONST_34  C25  C24  C23  C15    0.00  0.0  0
 338  CONST_35  C19  C13  C15  C16    0.00  0.0  0
 338  CONST_36  C24  C23  C15  C16    0.00  0.0  0
 338  CONST_37  C19  C18  C17  C16    0.00  0.0  0
 338  CONST_38  C24  C25  C26  C16    0.00  0.0  0
 338  CONST_39  C23  C15  C16  C17  180.00  0.0  0
 338  CONST_40  C25  C26  C16  C17  180.00  0.0  0
 338  CONST_41  C26  C16  C17  C18  180.00  0.0  0
 338  CONST_42  C23  C15  C13  C19  180.00  0.0  0
 338  CONST_43  C26  C16  C15  C23    0.00  0.0  0
 338  CONST_44  C26  C25  C24  C23    0.00  0.0  0
 338  CONST_45  O30  C1   C2   C3   180.00  0.0  0
 338  CONST_46  O30  C1   C6   C5   180.00  0.0  0
 338  CONST_47  O31  C26  C16  C15  180.00  0.0  0
 338  CONST_48  O31  C26  C16  C17    0.00  0.0  0
 338  CONST_49  O31  C26  C25  C24  180.00  0.0  0
 338  CONST_50  H5   C5   C6   C1   180.00  0.0  0
 338  CONST_51  H6   C6   C1   C2   180.00  0.0  0
 338  CONST_52  H2   C2   C3   C4   180.00  0.0  0
 338  CONST_53  H19  C19  C13  C11    0.00  0.0  0
 338  CONST_54  H23  C23  C15  C13    0.00  0.0  0
 338  CONST_55  H18  C18  C19  C13  180.00  0.0  0
 338  CONST_56  H17  C17  C16  C15  180.00  0.0  0
 338  CONST_57  H24  C24  C23  C15  180.00  0.0  0
 338  CONST_58  H25  C25  C26  C16  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
 338  plan-1  C1   0.020
 338  plan-1  C2   0.020
 338  plan-1  C3   0.020
 338  plan-1  C4   0.020
 338  plan-1  C5   0.020
 338  plan-1  C6   0.020
 338  plan-1  O10  0.020
 338  plan-1  C11  0.020
 338  plan-1  N12  0.020
 338  plan-1  C13  0.020
 338  plan-1  O30  0.020
 338  plan-1  H2   0.020
 338  plan-1  H5   0.020
 338  plan-1  H6   0.020
 338  plan-2  C11  0.020
 338  plan-2  C13  0.020
 338  plan-2  C15  0.020
 338  plan-2  C16  0.020
 338  plan-2  C17  0.020
 338  plan-2  C18  0.020
 338  plan-2  C19  0.020
 338  plan-2  C23  0.020
 338  plan-2  C24  0.020
 338  plan-2  C25  0.020
 338  plan-2  C26  0.020
 338  plan-2  O31  0.020
 338  plan-2  H17  0.020
 338  plan-2  H18  0.020
 338  plan-2  H19  0.020
 338  plan-2  H23  0.020
 338  plan-2  H24  0.020
 338  plan-2  H25  0.020

