# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:42:55 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: [3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2noc(CC(O)=O)c2c3ccc(OC)cc3
#
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
 63X  63X  '[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetic acid'  ligand  41  25  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_63X
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
 63X  C15  C  CR6    0   0.372  -1.1420  -3.3921  -0.2086
 63X  C14  C  CR16   0  -0.331  -1.6556  -2.7200  -1.3192
 63X  C20  C  CH3    0  -0.438   6.1873  -0.7523  -0.1076
 63X  C6   C  CR6    0   0.011   1.6084   1.3329  -0.1001
 63X  C9   C  CR6    0   0.380   4.3017   0.6379   0.2644
 63X  C3   C  CR5    0   0.480  -1.9600   1.7589  -0.6021
 63X  C10  C  CR16   0  -0.331   3.7733   1.7758   0.8806
 63X  C7   C  CR16   0  -0.277   2.1444   0.2029  -0.7082
 63X  C8   C  CR16   0  -0.371   3.4758  -0.1489  -0.5360
 63X  C5   C  CR5    0  -0.195  -0.9383   0.8741  -0.4428
 63X  C12  C  CR6    0  -0.004  -1.0136  -0.5883  -0.3659
 63X  C11  C  CR16   0  -0.272   2.4486   2.1154   0.6966
 63X  C16  C  CR16   0  -0.368  -0.5633  -2.6554   0.8230
 63X  O1   O  O      0  -0.344  -1.4712   3.0000  -0.5791
 63X  N2   N  N      0  -0.189  -0.1230   2.9722  -0.3944
 63X  C4   C  CR5    0   0.246   0.2082   1.7132  -0.3071
 63X  C13  C  CR16   0  -0.296  -1.5843  -1.3415  -1.3937
 63X  C17  C  CR16   0  -0.284  -0.5086  -1.2710   0.7355
 63X  O18  O  O2     0  -0.467   5.5996   0.3828   0.4983
 63X  O19  O  O2     0  -0.470  -1.2461  -4.7341  -0.2202
 63X  C21  C  CH3    0  -0.436  -0.7212  -5.4615   0.8726
 63X  C23  C  C      0   0.437  -4.2240   1.9915   0.5222
 63X  O24  O  OC    -1  -0.610  -5.4590   1.9932   0.3789
 63X  O25  O  O      0  -0.588  -3.5724   2.2436   1.5479
 63X  H1   H  HCR6   0   0.263  -2.1020  -3.2856  -2.1277
 63X  H2   H  HCH3   0   0.261   7.2285  -0.7646   0.2044
 63X  H3   H  HCH3   0   0.231   5.7104  -1.6804   0.2174
 63X  H4   H  HCH3   0   0.230   6.1473  -0.6986  -1.1984
 63X  H5   H  HCR6   0   0.266   4.4101   2.3860   1.5086
 63X  H6   H  HCR6   0   0.263   1.5251  -0.4175  -1.3422
 63X  H7   H  HCR6   0   0.282   3.8461  -1.0338  -1.0348
 63X  H8   H  HCR6   0   0.256   2.0572   2.9960   1.1893
 63X  H9   H  HCR6   0   0.279  -0.1533  -3.1357   1.7006
 63X  H10  H  HCH2   0   0.268  -3.7795   2.1885  -1.5997
 63X  H11  H  HCH2   0   0.269  -3.6391   0.5586  -0.9919
 63X  H12  H  HCR6   0   0.254  -1.9694  -0.8432  -2.2747
 63X  H13  H  HCR6   0   0.252  -0.0601  -0.7174   1.5510
 63X  H14  H  HCH3   0   0.260  -0.9065  -6.5119   0.6625
 63X  H15  H  HCH3   0   0.228   0.3555  -5.3097   0.9845
 63X  H16  H  HCH3   0   0.228  -1.2141  -5.2001   1.8125
 63X  C22  C  CH2    0  -0.742  -3.4194   1.6010  -0.7507

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
 63X  O1   N2   aromatic  1.361  0.020  1.361
 63X  O1   C3   aromatic  1.334  0.020  1.334
 63X  N2   C4   aromatic  1.305  0.020  1.305
 63X  O25  C23  deloc     1.241  0.020  1.241
 63X  C3   C22  single    1.475  0.020  1.475
 63X  C3   C5   aromatic  1.361  0.020  1.361
 63X  C22  C23  single    1.556  0.020  1.556
 63X  C23  O24  deloc     1.243  0.020  1.243
 63X  C4   C6   single    1.466  0.020  1.466
 63X  C4   C5   aromatic  1.427  0.020  1.427
 63X  C7   C8   aromatic  1.388  0.020  1.388
 63X  C7   C6   aromatic  1.391  0.020  1.391
 63X  C8   C9   aromatic  1.393  0.020  1.393
 63X  C6   C11  aromatic  1.397  0.020  1.397
 63X  C5   C12  single    1.466  0.020  1.466
 63X  C9   O18  single    1.343  0.020  1.343
 63X  C9   C10  aromatic  1.398  0.020  1.398
 63X  C11  C10  aromatic  1.380  0.020  1.380
 63X  O18  C20  single    1.415  0.020  1.415
 63X  C12  C13  aromatic  1.396  0.020  1.396
 63X  C12  C17  aromatic  1.391  0.020  1.391
 63X  C13  C14  aromatic  1.382  0.020  1.382
 63X  C17  C16  aromatic  1.388  0.020  1.388
 63X  C14  C15  aromatic  1.396  0.020  1.396
 63X  C16  C15  aromatic  1.393  0.020  1.393
 63X  C15  O19  single    1.346  0.020  1.346
 63X  O19  C21  single    1.414  0.020  1.414
 63X  C14  H1   single    0.930  0.020  1.080
 63X  C20  H2   single    0.970  0.020  1.090
 63X  C20  H3   single    0.970  0.020  1.090
 63X  C20  H4   single    0.970  0.020  1.090
 63X  C10  H5   single    0.930  0.020  1.080
 63X  C7   H6   single    0.930  0.020  1.080
 63X  C8   H7   single    0.930  0.020  1.080
 63X  C11  H8   single    0.930  0.020  1.080
 63X  C16  H9   single    0.930  0.020  1.080
 63X  C22  H10  single    0.970  0.020  1.090
 63X  C22  H11  single    0.970  0.020  1.090
 63X  C13  H12  single    0.930  0.020  1.080
 63X  C17  H13  single    0.930  0.020  1.080
 63X  C21  H14  single    0.970  0.020  1.090
 63X  C21  H15  single    0.970  0.020  1.090
 63X  C21  H16  single    0.970  0.020  1.090

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
 63X  O19  C15  C16  124.44  3.000
 63X  O19  C15  C14  116.40  3.000
 63X  C16  C15  C14  119.16  3.000
 63X  H1   C14  C13  120.12  3.000
 63X  H1   C14  C15  119.61  3.000
 63X  C13  C14  C15  120.26  3.000
 63X  H4   C20  H3   108.82  3.000
 63X  H4   C20  H2   108.80  3.000
 63X  H3   C20  H2   108.85  3.000
 63X  H4   C20  O18  111.89  3.000
 63X  H3   C20  O18  111.88  3.000
 63X  H2   C20  O18  106.50  3.000
 63X  C4   C6   C11  120.64  3.000
 63X  C11  C6   C7   118.20  3.000
 63X  C4   C6   C7   121.15  3.000
 63X  O18  C9   C8   124.44  3.000
 63X  O18  C9   C10  116.30  3.000
 63X  C8   C9   C10  119.26  3.000
 63X  O1   C3   C22  117.63  3.000
 63X  C22  C3   C5   133.22  3.000
 63X  O1   C3   C5   109.13  3.000
 63X  H5   C10  C11  120.21  3.000
 63X  H5   C10  C9   119.48  3.000
 63X  C11  C10  C9   120.30  3.000
 63X  H6   C7   C8   118.46  3.000
 63X  H6   C7   C6   120.11  3.000
 63X  C8   C7   C6   121.43  3.000
 63X  H7   C8   C7   118.60  3.000
 63X  H7   C8   C9   121.61  3.000
 63X  C7   C8   C9   119.79  3.000
 63X  C4   C5   C12  128.51  3.000
 63X  C12  C5   C3   128.02  3.000
 63X  C4   C5   C3   103.41  3.000
 63X  C17  C12  C13  117.81  3.000
 63X  C17  C12  C5   120.82  3.000
 63X  C13  C12  C5   121.36  3.000
 63X  H8   C11  C10  119.13  3.000
 63X  H8   C11  C6   119.85  3.000
 63X  C10  C11  C6   121.02  3.000
 63X  H9   C16  C17  118.64  3.000
 63X  H9   C16  C15  121.57  3.000
 63X  C17  C16  C15  119.80  3.000
 63X  N2   O1   C3   110.26  3.000
 63X  C4   N2   O1   106.28  3.000
 63X  N2   C4   C5   110.91  3.000
 63X  C5   C4   C6   128.93  3.000
 63X  N2   C4   C6   120.16  3.000
 63X  H12  C13  C12  119.73  3.000
 63X  H12  C13  C14  118.97  3.000
 63X  C12  C13  C14  121.29  3.000
 63X  H13  C17  C16  118.60  3.000
 63X  H13  C17  C12  119.72  3.000
 63X  C16  C17  C12  121.68  3.000
 63X  C9   O18  C20  118.64  3.000
 63X  C21  O19  C15  118.53  3.000
 63X  H16  C21  H15  108.84  3.000
 63X  H16  C21  H14  108.69  3.000
 63X  H15  C21  H14  108.78  3.000
 63X  H16  C21  O19  111.97  3.000
 63X  H15  C21  O19  111.92  3.000
 63X  H14  C21  O19  106.53  3.000
 63X  O25  C23  O24  128.06  3.000
 63X  O24  C23  C22  114.82  3.000
 63X  O25  C23  C22  117.11  3.000
 63X  H11  C22  H10  105.96  3.000
 63X  H11  C22  C23  108.43  3.000
 63X  H10  C22  C23  109.28  3.000
 63X  H11  C22  C3   108.86  3.000
 63X  H10  C22  C3   110.27  3.000
 63X  C23  C22  C3   113.73  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
 63X  CONST_01  C12  C13  C14  C15     0.00   0.0  0
 63X  CONST_02  C12  C17  C16  C15     0.00   0.0  0
 63X  CONST_03  C5   C12  C13  C14   180.00   0.0  0
 63X  CONST_04  C17  C12  C13  C14     0.00   0.0  0
 63X  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 63X  CONST_06  O1   N2   C4   C6    180.00   0.0  0
 63X  CONST_07  C3   C5   C4   C6    180.00   0.0  0
 63X  CONST_08  C12  C5   C4   C6      0.00   0.0  0
 63X  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 63X  CONST_10  C9   C10  C11  C6      0.00   0.0  0
 63X  CONST_11  C4   N2   O1   C3      0.00   0.0  0
 63X  CONST_12  N2   C4   C5   C3      0.00   0.0  0
 63X  CONST_15  C7   C8   C9   C10     0.00   0.0  0
 63X  CONST_16  C4   C6   C11  C10   180.00   0.0  0
 63X  CONST_17  C7   C6   C11  C10     0.00   0.0  0
 63X  CONST_20  C4   C6   C7   C8    180.00   0.0  0
 63X  CONST_21  C11  C6   C7   C8      0.00   0.0  0
 63X  CONST_22  C11  C10  C9   C8      0.00   0.0  0
 63X  CONST_23  N2   O1   C3   C5      0.00   0.0  0
 63X  CONST_24  O1   N2   C4   C5      0.00   0.0  0
 63X  CONST_26  C16  C17  C12  C5    180.00   0.0  0
 63X  CONST_27  O1   C3   C5   C12   180.00   0.0  0
 63X  CONST_28  N2   C4   C5   C12   180.00   0.0  0
 63X  CONST_30  C13  C12  C17  C16     0.00   0.0  0
 63X  CONST_31  C13  C14  C15  C16     0.00   0.0  0
 63X  CONST_32  C4   C5   C3   O1      0.00   0.0  0
 63X  CONST_35  O18  C9   C8   C7    180.00   0.0  0
 63X  CONST_36  C22  C3   C5   C12     0.00   0.0  0
 63X  CONST_37  O18  C9   C10  C11   180.00   0.0  0
 63X  CONST_38  N2   O1   C3   C22   180.00   0.0  0
 63X  CONST_39  C4   C5   C3   C22   180.00   0.0  0
 63X  CONST_40  O19  C15  C14  C13   180.00   0.0  0
 63X  CONST_41  O19  C15  C16  C17   180.00   0.0  0
 63X  CONST_42  H12  C13  C14  C15   180.00   0.0  0
 63X  CONST_43  H13  C17  C16  C15   180.00   0.0  0
 63X  CONST_44  H9   C16  C15  C14   180.00   0.0  0
 63X  CONST_45  H7   C8   C7   C6    180.00   0.0  0
 63X  CONST_46  H5   C10  C11  C6    180.00   0.0  0
 63X  CONST_47  H6   C7   C8   C9    180.00   0.0  0
 63X  CONST_48  H8   C11  C10  C9    180.00   0.0  0
 63X  CONST_49  H1   C14  C13  C12   180.00   0.0  0
 63X  Var_01    C8   C9   O18  C20     0.44  30.0  2
 63X  Var_02    C23  C22  C3   C5    105.67  30.0  2
 63X  Var_03    O25  C23  C22  C3     -7.66  30.0  3
 63X  Var_04    H14  C21  O19  C15  -179.88  30.0  3
 63X  Var_05    H2   C20  O18  C9    179.57  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
 63X  plan-1  C6   0.020
 63X  plan-1  C3   0.020
 63X  plan-1  C5   0.020
 63X  plan-1  C12  0.020
 63X  plan-1  O1   0.020
 63X  plan-1  N2   0.020
 63X  plan-1  C4   0.020
 63X  plan-1  C22  0.020
 63X  plan-2  C6   0.020
 63X  plan-2  C9   0.020
 63X  plan-2  C10  0.020
 63X  plan-2  C7   0.020
 63X  plan-2  C8   0.020
 63X  plan-2  C11  0.020
 63X  plan-2  C4   0.020
 63X  plan-2  O18  0.020
 63X  plan-2  H5   0.020
 63X  plan-2  H6   0.020
 63X  plan-2  H7   0.020
 63X  plan-2  H8   0.020
 63X  plan-3  C15  0.020
 63X  plan-3  C14  0.020
 63X  plan-3  C5   0.020
 63X  plan-3  C12  0.020
 63X  plan-3  C16  0.020
 63X  plan-3  C13  0.020
 63X  plan-3  C17  0.020
 63X  plan-3  O19  0.020
 63X  plan-3  H1   0.020
 63X  plan-3  H9   0.020
 63X  plan-3  H12  0.020
 63X  plan-3  H13  0.020
 63X  plan-4  C23  0.020
 63X  plan-4  O24  0.020
 63X  plan-4  O25  0.020
 63X  plan-4  C22  0.020

