# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 05:59:24 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-(6-hydroxynaphthalen-2-yl)-1,2-benzisoxazol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1
#
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
 797  797  3-(6-hydroxynaphthalen-2-yl)-1,2-benzisoxazol-6-ol  ligand  32  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_797
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
 797  C1   C  CR6   0   0.057  -0.2852  -0.1699   0.2499
 797  C2   C  CR16  0  -0.336  -1.2890  -0.9408  -0.2833
 797  C3   C  CR66  0   0.127  -2.6271  -0.4982  -0.2736
 797  C4   C  CR66  0   0.145  -2.9445   0.7620   0.2963
 797  C5   C  CR16  0  -0.288  -1.8938   1.5361   0.8437
 797  C6   C  CR16  0  -0.290  -0.6056   1.0860   0.8207
 797  C10  C  CR16  0  -0.271  -3.6756  -1.2738  -0.8184
 797  C11  C  CR16  0  -0.352  -4.9656  -0.8285  -0.7970
 797  C12  C  CR6   0   0.380  -5.2766   0.4287  -0.2285
 797  C13  C  CR16  0  -0.396  -4.2809   1.2072   0.3068
 797  O17  O  OH1   0  -0.611  -6.5400   0.8924  -0.1957
 797  C18  C  CR5   0   0.221   1.1020  -0.6348   0.2500
 797  C19  C  CR56  0  -0.125   2.2985   0.1307   0.0652
 797  C20  C  CR56  0   0.445   3.3000  -0.8234   0.1558
 797  O21  O  O     0  -0.364   2.7535  -2.0264   0.3641
 797  N22  N  N     0  -0.155   1.3868  -1.8894   0.4254
 797  C23  C  CR16  0  -0.287   2.6419   1.4598  -0.1955
 797  C24  C  CR16  0  -0.319   3.9726   1.7779  -0.3244
 797  C25  C  CR6   0   0.384   4.9719   0.7889  -0.2028
 797  C26  C  CR16  0  -0.462   4.6518  -0.5387   0.0328
 797  O30  O  OH1   0  -0.606   6.2416   1.2086  -0.3366
 797  H2   H  HCR6  0   0.239  -1.0552  -1.8981  -0.7326
 797  H5   H  HCR6  0   0.237  -2.1217   2.4948   1.2920
 797  H6   H  HCR6  0   0.240   0.1726   1.6869   1.2728
 797  H10  H  HCR6  0   0.239  -3.4498  -2.2378  -1.2560
 797  H11  H  HCR6  0   0.243  -5.7514  -1.4460  -1.2168
 797  H13  H  HCR6  0   0.240  -4.5241   2.1699   0.7389
 797  H17  H  HOH1  0   0.449  -7.1456   0.2634  -0.5960
 797  H23  H  HCR6  0   0.246   1.8913   2.2301  -0.3044
 797  H24  H  HCR6  0   0.259   4.2727   2.7978  -0.5229
 797  H26  H  HCR6  0   0.260   5.4042  -1.3125   0.1148
 797  H30  H  HOH1  0   0.450   6.8555   0.4834  -0.1905

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
 797  C1   C2   aromatic  1.373  0.020  1.373
 797  C1   C6   aromatic  1.416  0.020  1.416
 797  C1   C18  single    1.463  0.020  1.463
 797  C2   C3   aromatic  1.409  0.020  1.409
 797  C2   H2   single    0.930  0.020  1.080
 797  C3   C4   aromatic  1.419  0.020  1.419
 797  C3   C10  aromatic  1.413  0.020  1.413
 797  C4   C5   aromatic  1.415  0.020  1.415
 797  C4   C13  aromatic  1.409  0.020  1.409
 797  C5   C6   aromatic  1.365  0.020  1.365
 797  C5   H5   single    0.930  0.020  1.080
 797  C6   H6   single    0.930  0.020  1.080
 797  C10  C11  aromatic  1.365  0.020  1.365
 797  C10  H10  single    0.930  0.020  1.080
 797  C11  C12  aromatic  1.414  0.020  1.414
 797  C11  H11  single    0.930  0.020  1.080
 797  C12  C13  aromatic  1.373  0.020  1.373
 797  C12  O17  single    1.346  0.020  1.346
 797  C13  H13  single    0.930  0.020  1.080
 797  O17  H17  single    0.850  0.020  0.980
 797  C18  C19  aromatic  1.432  0.020  1.432
 797  C18  N22  aromatic  1.298  0.020  1.298
 797  C19  C20  aromatic  1.386  0.020  1.386
 797  C19  C23  aromatic  1.397  0.020  1.397
 797  C20  O21  aromatic  1.338  0.020  1.338
 797  C20  C26  aromatic  1.387  0.020  1.387
 797  O21  N22  aromatic  1.375  0.020  1.375
 797  C23  C24  aromatic  1.374  0.020  1.374
 797  C23  H23  single    0.930  0.020  1.080
 797  C24  C25  aromatic  1.411  0.020  1.411
 797  C24  H24  single    0.930  0.020  1.080
 797  C25  C26  aromatic  1.386  0.020  1.386
 797  C25  O30  single    1.344  0.020  1.344
 797  C26  H26  single    0.930  0.020  1.080
 797  O30  H30  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
 797  C18  C1   C6   119.75  3.000
 797  C18  C1   C2   120.98  3.000
 797  C6   C1   C2   119.27  3.000
 797  H2   C2   C3   119.03  3.000
 797  H2   C2   C1   119.96  3.000
 797  C3   C2   C1   121.00  3.000
 797  C10  C3   C4   118.44  3.000
 797  C10  C3   C2   121.96  3.000
 797  C4   C3   C2   119.60  3.000
 797  C13  C4   C5   121.91  3.000
 797  C13  C4   C3   119.73  3.000
 797  C5   C4   C3   118.36  3.000
 797  H5   C5   C6   119.85  3.000
 797  H5   C5   C4   119.23  3.000
 797  C6   C5   C4   120.92  3.000
 797  H6   C6   C5   119.25  3.000
 797  H6   C6   C1   119.88  3.000
 797  C5   C6   C1   120.85  3.000
 797  H10  C10  C11  119.60  3.000
 797  H10  C10  C3   119.33  3.000
 797  C11  C10  C3   121.07  3.000
 797  H11  C11  C12  120.17  3.000
 797  H11  C11  C10  119.56  3.000
 797  C12  C11  C10  120.27  3.000
 797  O17  C12  C13  118.42  3.000
 797  O17  C12  C11  121.49  3.000
 797  C13  C12  C11  120.09  3.000
 797  H13  C13  C12  119.80  3.000
 797  H13  C13  C4   119.80  3.000
 797  C12  C13  C4   120.41  3.000
 797  H17  O17  C12  110.86  3.000
 797  N22  C18  C19  110.52  3.000
 797  N22  C18  C1   121.00  3.000
 797  C19  C18  C1   128.48  3.000
 797  C23  C19  C20  119.30  3.000
 797  C23  C19  C18  137.54  3.000
 797  C20  C19  C18  103.14  3.000
 797  C26  C20  O21  126.63  3.000
 797  C26  C20  C19  123.86  3.000
 797  O21  C20  C19  109.51  3.000
 797  N22  O21  C20  108.87  3.000
 797  O21  N22  C18  107.96  3.000
 797  H23  C23  C24  119.86  3.000
 797  H23  C23  C19  121.73  3.000
 797  C24  C23  C19  118.40  3.000
 797  H24  C24  C25  118.70  3.000
 797  H24  C24  C23  120.28  3.000
 797  C25  C24  C23  121.02  3.000
 797  O30  C25  C26  122.30  3.000
 797  O30  C25  C24  116.20  3.000
 797  C26  C25  C24  121.50  3.000
 797  H26  C26  C25  122.49  3.000
 797  H26  C26  C20  121.61  3.000
 797  C25  C26  C20  115.90  3.000
 797  H30  O30  C25  110.65  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
 797  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 797  CONST_02  C10  C3   C2   C1   180.00  0.0  0
 797  CONST_03  C4   C5   C6   C1     0.00  0.0  0
 797  CONST_04  C20  C19  C18  C1   180.00  0.0  0
 797  CONST_05  C23  C19  C18  C1     0.00  0.0  0
 797  CONST_06  O21  N22  C18  C1   180.00  0.0  0
 797  CONST_07  C5   C6   C1   C2     0.00  0.0  0
 797  CONST_10  C5   C4   C3   C2     0.00  0.0  0
 797  CONST_11  C13  C4   C3   C2   180.00  0.0  0
 797  CONST_12  C11  C10  C3   C2   180.00  0.0  0
 797  CONST_13  C6   C1   C2   C3     0.00  0.0  0
 797  CONST_14  C18  C1   C2   C3   180.00  0.0  0
 797  CONST_15  C6   C5   C4   C3     0.00  0.0  0
 797  CONST_16  C12  C13  C4   C3     0.00  0.0  0
 797  CONST_17  C12  C11  C10  C3     0.00  0.0  0
 797  CONST_18  C11  C10  C3   C4     0.00  0.0  0
 797  CONST_19  C11  C12  C13  C4     0.00  0.0  0
 797  CONST_20  C10  C3   C4   C5   180.00  0.0  0
 797  CONST_21  C12  C13  C4   C5   180.00  0.0  0
 797  CONST_22  C18  C1   C6   C5   180.00  0.0  0
 797  CONST_25  C13  C4   C5   C6   180.00  0.0  0
 797  CONST_26  C13  C4   C3   C10    0.00  0.0  0
 797  CONST_27  C13  C12  C11  C10    0.00  0.0  0
 797  CONST_28  O21  C20  C19  C18    0.00  0.0  0
 797  CONST_29  C26  C20  C19  C18  180.00  0.0  0
 797  CONST_30  C24  C23  C19  C18  180.00  0.0  0
 797  CONST_31  C20  O21  N22  C18    0.00  0.0  0
 797  CONST_32  O21  N22  C18  C19    0.00  0.0  0
 797  CONST_33  N22  O21  C20  C19    0.00  0.0  0
 797  CONST_34  C25  C26  C20  C19    0.00  0.0  0
 797  CONST_35  C25  C24  C23  C19    0.00  0.0  0
 797  CONST_36  N22  C18  C19  C20    0.00  0.0  0
 797  CONST_37  C24  C23  C19  C20    0.00  0.0  0
 797  CONST_38  C24  C25  C26  C20    0.00  0.0  0
 797  CONST_39  C23  C19  C20  O21  180.00  0.0  0
 797  CONST_40  C25  C26  C20  O21  180.00  0.0  0
 797  CONST_41  C23  C19  C18  N22  180.00  0.0  0
 797  CONST_42  C26  C20  O21  N22  180.00  0.0  0
 797  CONST_43  C26  C20  C19  C23    0.00  0.0  0
 797  CONST_44  C26  C25  C24  C23    0.00  0.0  0
 797  CONST_45  O17  C12  C13  C4   180.00  0.0  0
 797  CONST_46  O17  C12  C11  C10  180.00  0.0  0
 797  CONST_47  O30  C25  C26  C20  180.00  0.0  0
 797  CONST_48  O30  C25  C24  C23  180.00  0.0  0
 797  CONST_49  H5   C5   C6   C1   180.00  0.0  0
 797  CONST_50  H6   C6   C1   C2   180.00  0.0  0
 797  CONST_51  H10  C10  C3   C2     0.00  0.0  0
 797  CONST_52  H13  C13  C4   C3   180.00  0.0  0
 797  CONST_53  H11  C11  C10  C3   180.00  0.0  0
 797  CONST_54  H2   C2   C3   C4   180.00  0.0  0
 797  CONST_55  H23  C23  C19  C18    0.00  0.0  0
 797  CONST_56  H26  C26  C20  C19  180.00  0.0  0
 797  CONST_57  H24  C24  C23  C19  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
 797  plan-1  C1   0.020
 797  plan-1  C18  0.020
 797  plan-1  C19  0.020
 797  plan-1  C20  0.020
 797  plan-1  O21  0.020
 797  plan-1  N22  0.020
 797  plan-1  C23  0.020
 797  plan-1  C24  0.020
 797  plan-1  C25  0.020
 797  plan-1  C26  0.020
 797  plan-1  O30  0.020
 797  plan-1  H23  0.020
 797  plan-1  H24  0.020
 797  plan-1  H26  0.020
 797  plan-2  C1   0.020
 797  plan-2  C2   0.020
 797  plan-2  C3   0.020
 797  plan-2  C4   0.020
 797  plan-2  C5   0.020
 797  plan-2  C6   0.020
 797  plan-2  C10  0.020
 797  plan-2  C11  0.020
 797  plan-2  C12  0.020
 797  plan-2  C13  0.020
 797  plan-2  O17  0.020
 797  plan-2  C18  0.020
 797  plan-2  H2   0.020
 797  plan-2  H5   0.020
 797  plan-2  H6   0.020
 797  plan-2  H10  0.020
 797  plan-2  H11  0.020
 797  plan-2  H13  0.020

