# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 10:44:01 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-(5-methyl-4-phenylisoxazol-3-yl)benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccc(O)cc2O)c1c3ccccc3
#
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
 YJW  YJW  4-(5-methyl-4-phenylisoxazol-3-yl)benzene-1,3-diol  ligand  33  20  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YJW
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
 YJW  N2    N  N     0  -0.267  -0.1489   2.4521  -0.2774
 YJW  C3    C  CR5   0   0.374  -0.0476   1.1486  -0.2219
 YJW  C4    C  CR5   0  -0.184   1.3270   0.7712  -0.1064
 YJW  C5    C  CR5   0   0.423   1.9843   1.9621  -0.1079
 YJW  C6    C  CR6   0  -0.150  -1.2575   0.3315  -0.2626
 YJW  C7    C  CR6   0  -0.016   1.9338  -0.5578   0.0437
 YJW  C8    C  CH3   0  -0.756   3.4183   2.3122  -0.0142
 YJW  C12   C  CR16  0  -0.299   2.8838  -1.0090  -0.8704
 YJW  C13   C  CR16  0  -0.239   3.4739  -2.2567  -0.7165
 YJW  C14   C  CR16  0  -0.263   3.1164  -3.0689   0.3504
 YJW  C15   C  CR16  0  -0.237   2.1703  -2.6258   1.2670
 YJW  C16   C  CR16  0  -0.293   1.5855  -1.3778   1.1174
 YJW  C21   C  CR6   0   0.364  -2.5132   0.8778   0.0719
 YJW  C22   C  CR16  0  -0.479  -3.6475   0.0699   0.0743
 YJW  C23   C  CR6   0   0.379  -3.5624  -1.2679  -0.2844
 YJW  C24   C  CR16  0  -0.355  -2.3327  -1.8149  -0.6585
 YJW  C25   C  CR16  0  -0.295  -1.2124  -1.0135  -0.6409
 YJW  O29   O  OH1   0  -0.625  -4.6338  -2.0758  -0.3003
 YJW  O11   O  O     0  -0.326   1.1051   2.9607  -0.2008
 YJW  O30   O  OH1   0  -0.631  -2.6905   2.1606   0.4082
 YJW  H81C  H  HCH3  0   0.276   3.8054   2.6418  -0.9795
 YJW  H82C  H  HCH3  0   0.276   3.5832   3.1142   0.7050
 YJW  H83C  H  HCH3  0   0.267   3.9943   1.4440   0.2982
 YJW  H25   H  HCR6  0   0.270  -0.2692  -1.4459  -0.9431
 YJW  H12   H  HCR6  0   0.255   3.1576  -0.3849  -1.7125
 YJW  H16   H  HCR6  0   0.255   0.8538  -1.0365   1.8394
 YJW  H13   H  HCR6  0   0.260   4.2088  -2.5949  -1.4354
 YJW  H14   H  HCR6  0   0.260   3.5713  -4.0437   0.4682
 YJW  H15   H  HCR6  0   0.260   1.8892  -3.2531   2.1029
 YJW  H22   H  HCR6  0   0.280  -4.6008   0.5093   0.3468
 YJW  H30   H  HOH1  0   0.474  -1.8640   2.6629   0.2678
 YJW  H24   H  HCR6  0   0.265  -2.2645  -2.8514  -0.9606
 YJW  H29   H  HOH1  0   0.478  -5.4276  -1.5951  -0.0385

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
 YJW  N2   C3    aromatic  1.309  0.020  1.309
 YJW  N2   O11   aromatic  1.355  0.020  1.355
 YJW  C3   C4    aromatic  1.430  0.020  1.430
 YJW  C3   C6    single    1.461  0.020  1.461
 YJW  C4   C5    aromatic  1.360  0.020  1.360
 YJW  C4   C7    single    1.469  0.020  1.469
 YJW  C5   C8    single    1.479  0.020  1.479
 YJW  C5   O11   aromatic  1.334  0.020  1.334
 YJW  C6   C21   aromatic  1.410  0.020  1.410
 YJW  C6   C25   aromatic  1.398  0.020  1.398
 YJW  C7   C12   aromatic  1.394  0.020  1.394
 YJW  C7   C16   aromatic  1.395  0.020  1.395
 YJW  C12  C13   aromatic  1.389  0.020  1.389
 YJW  C13  C14   aromatic  1.388  0.020  1.388
 YJW  C14  C15   aromatic  1.390  0.020  1.390
 YJW  C15  C16   aromatic  1.386  0.020  1.386
 YJW  C21  C22   aromatic  1.393  0.020  1.393
 YJW  C21  O30   single    1.338  0.020  1.338
 YJW  C22  C23   aromatic  1.388  0.020  1.388
 YJW  C23  C24   aromatic  1.397  0.020  1.397
 YJW  C23  O29   single    1.342  0.020  1.342
 YJW  C24  C25   aromatic  1.378  0.020  1.378
 YJW  C8   H81C  single    0.970  0.020  1.090
 YJW  C8   H82C  single    0.970  0.020  1.090
 YJW  C8   H83C  single    0.970  0.020  1.090
 YJW  C25  H25   single    0.930  0.020  1.080
 YJW  C12  H12   single    0.930  0.020  1.080
 YJW  C16  H16   single    0.930  0.020  1.080
 YJW  C13  H13   single    0.930  0.020  1.080
 YJW  C14  H14   single    0.930  0.020  1.080
 YJW  C15  H15   single    0.930  0.020  1.080
 YJW  C22  H22   single    0.930  0.020  1.080
 YJW  O30  H30   single    0.850  0.020  0.980
 YJW  C24  H24   single    0.930  0.020  1.080
 YJW  O29  H29   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
 YJW  O11   N2   C3    107.44  3.000
 YJW  C6    C3   C4    130.60  3.000
 YJW  C6    C3   N2    119.47  3.000
 YJW  C4    C3   N2    109.92  3.000
 YJW  C7    C4   C5    126.35  3.000
 YJW  C7    C4   C3    130.11  3.000
 YJW  C5    C4   C3    103.49  3.000
 YJW  O11   C5   C8    117.79  3.000
 YJW  O11   C5   C4    109.70  3.000
 YJW  C8    C5   C4    132.50  3.000
 YJW  C25   C6   C21   117.76  3.000
 YJW  C25   C6   C3    121.27  3.000
 YJW  C21   C6   C3    120.97  3.000
 YJW  C16   C7   C12   118.99  3.000
 YJW  C16   C7   C4    120.49  3.000
 YJW  C12   C7   C4    120.51  3.000
 YJW  H83C  C8   H82C  108.52  3.000
 YJW  H83C  C8   H81C  107.90  3.000
 YJW  H82C  C8   H81C  107.93  3.000
 YJW  H83C  C8   C5    110.04  3.000
 YJW  H82C  C8   C5    111.26  3.000
 YJW  H81C  C8   C5    111.07  3.000
 YJW  H12   C12  C13   119.76  3.000
 YJW  H12   C12  C7    119.71  3.000
 YJW  C13   C12  C7    120.53  3.000
 YJW  H13   C13  C14   120.18  3.000
 YJW  H13   C13  C12   119.72  3.000
 YJW  C14   C13  C12   120.10  3.000
 YJW  H14   C14  C15   120.10  3.000
 YJW  H14   C14  C13   120.18  3.000
 YJW  C15   C14  C13   119.73  3.000
 YJW  H15   C15  C16   119.71  3.000
 YJW  H15   C15  C14   120.10  3.000
 YJW  C16   C15  C14   120.20  3.000
 YJW  H16   C16  C15   119.79  3.000
 YJW  H16   C16  C7    119.76  3.000
 YJW  C15   C16  C7    120.45  3.000
 YJW  O30   C21  C22   116.61  3.000
 YJW  O30   C21  C6    123.31  3.000
 YJW  C22   C21  C6    120.08  3.000
 YJW  H22   C22  C23   120.63  3.000
 YJW  H22   C22  C21   118.77  3.000
 YJW  C23   C22  C21   120.59  3.000
 YJW  O29   C23  C24   117.64  3.000
 YJW  O29   C23  C22   122.31  3.000
 YJW  C24   C23  C22   120.05  3.000
 YJW  H24   C24  C25   120.64  3.000
 YJW  H24   C24  C23   120.36  3.000
 YJW  C25   C24  C23   119.00  3.000
 YJW  H25   C25  C24   118.26  3.000
 YJW  H25   C25  C6    119.26  3.000
 YJW  C24   C25  C6    122.47  3.000
 YJW  H29   O29  C23   110.73  3.000
 YJW  C5    O11  N2    109.44  3.000
 YJW  H30   O30  C21   110.16  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
 YJW  CONST_01  C5    C4   C3   N2     0.00   0.0  0
 YJW  CONST_02  C7    C4   C3   N2   180.00   0.0  0
 YJW  CONST_05  C4    C5   O11  N2     0.00   0.0  0
 YJW  CONST_06  C5    O11  N2   C3     0.00   0.0  0
 YJW  CONST_07  O11   C5   C4   C3     0.00   0.0  0
 YJW  CONST_10  C22   C21  C6   C3   180.00   0.0  0
 YJW  CONST_11  C24   C25  C6   C3   180.00   0.0  0
 YJW  CONST_12  O11   N2   C3   C4     0.00   0.0  0
 YJW  CONST_15  C13   C12  C7   C4   180.00   0.0  0
 YJW  CONST_16  C15   C16  C7   C4   180.00   0.0  0
 YJW  CONST_17  C6    C3   C4   C5   180.00   0.0  0
 YJW  CONST_20  O11   N2   C3   C6   180.00   0.0  0
 YJW  CONST_21  C7    C4   C3   C6     0.00   0.0  0
 YJW  CONST_22  C23   C22  C21  C6     0.00   0.0  0
 YJW  CONST_23  C23   C24  C25  C6     0.00   0.0  0
 YJW  CONST_24  O11   C5   C4   C7   180.00   0.0  0
 YJW  CONST_25  C14   C13  C12  C7     0.00   0.0  0
 YJW  CONST_26  C14   C15  C16  C7     0.00   0.0  0
 YJW  CONST_27  C15   C16  C7   C12    0.00   0.0  0
 YJW  CONST_28  C15   C14  C13  C12    0.00   0.0  0
 YJW  CONST_29  C16   C7   C12  C13    0.00   0.0  0
 YJW  CONST_30  C16   C15  C14  C13    0.00   0.0  0
 YJW  CONST_31  C24   C25  C6   C21    0.00   0.0  0
 YJW  CONST_32  C24   C23  C22  C21    0.00   0.0  0
 YJW  CONST_33  C25   C6   C21  C22    0.00   0.0  0
 YJW  CONST_34  C25   C24  C23  C22    0.00   0.0  0
 YJW  CONST_35  C8    C5   O11  N2   180.00   0.0  0
 YJW  CONST_36  C8    C5   C4   C3   180.00   0.0  0
 YJW  CONST_37  O30   C21  C6   C3     0.00   0.0  0
 YJW  CONST_38  C8    C5   C4   C7     0.00   0.0  0
 YJW  CONST_39  O29   C23  C22  C21  180.00   0.0  0
 YJW  CONST_40  O30   C21  C22  C23  180.00   0.0  0
 YJW  CONST_41  O30   C21  C6   C25  180.00   0.0  0
 YJW  CONST_42  O29   C23  C24  C25  180.00   0.0  0
 YJW  CONST_43  H25   C25  C6   C3     0.00   0.0  0
 YJW  CONST_44  H12   C12  C7   C4     0.00   0.0  0
 YJW  CONST_45  H16   C16  C7   C4     0.00   0.0  0
 YJW  CONST_46  H22   C22  C21  C6   180.00   0.0  0
 YJW  CONST_47  H24   C24  C25  C6   180.00   0.0  0
 YJW  CONST_48  H13   C13  C12  C7   180.00   0.0  0
 YJW  CONST_49  H15   C15  C16  C7   180.00   0.0  0
 YJW  CONST_50  H14   C14  C13  C12  180.00   0.0  0
 YJW  Var_01    H81C  C8   C5   C4   106.38  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
 YJW  plan-1  N2   0.020
 YJW  plan-1  C3   0.020
 YJW  plan-1  C4   0.020
 YJW  plan-1  C5   0.020
 YJW  plan-1  C6   0.020
 YJW  plan-1  C7   0.020
 YJW  plan-1  C8   0.020
 YJW  plan-1  O11  0.020
 YJW  plan-2  C3   0.020
 YJW  plan-2  C6   0.020
 YJW  plan-2  C21  0.020
 YJW  plan-2  C22  0.020
 YJW  plan-2  C23  0.020
 YJW  plan-2  C24  0.020
 YJW  plan-2  C25  0.020
 YJW  plan-2  O29  0.020
 YJW  plan-2  O30  0.020
 YJW  plan-2  H25  0.020
 YJW  plan-2  H22  0.020
 YJW  plan-2  H24  0.020
 YJW  plan-3  C4   0.020
 YJW  plan-3  C7   0.020
 YJW  plan-3  C12  0.020
 YJW  plan-3  C13  0.020
 YJW  plan-3  C14  0.020
 YJW  plan-3  C15  0.020
 YJW  plan-3  C16  0.020
 YJW  plan-3  H12  0.020
 YJW  plan-3  H16  0.020
 YJW  plan-3  H13  0.020
 YJW  plan-3  H14  0.020
 YJW  plan-3  H15  0.020

