# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:01:31 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (5-phenyl-1,2-oxazol-3-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cc(on1)c2ccccc2
#
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
 0NX  0NX  (5-phenyl-1,2-oxazol-3-yl)methanol  ligand  22  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0NX
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
 0NX  O13  O  OH1   0  -0.662   3.8784   1.5324  -0.0131
 0NX  C12  C  CH2   0  -0.204   3.7857   0.1329   0.0124
 0NX  C9   C  CR5   0   0.212   2.3359  -0.2334   0.0269
 0NX  C8   C  CR15  0  -0.529   1.2216   0.6373   0.0033
 0NX  N10  N  N     0  -0.176   1.9601  -1.4797   0.0603
 0NX  O11  O  O     0  -0.350   0.5984  -1.4652   0.0592
 0NX  C7   C  CR5   0   0.490   0.1551  -0.2064   0.0249
 0NX  C3   C  CR6   0  -0.001  -1.2843   0.0138   0.0157
 0NX  C2   C  CR16  0  -0.280  -2.1861  -1.0521  -0.0084
 0NX  C4   C  CR16  0  -0.311  -1.7755   1.3207   0.0294
 0NX  C5   C  CR16  0  -0.234  -3.1395   1.5587   0.0176
 0NX  C6   C  CR16  0  -0.255  -4.0325   0.4942  -0.0066
 0NX  C1   C  CR16  0  -0.239  -3.5509  -0.8079  -0.0194
 0NX  H1   H  HOH1  0   0.468   4.8097   1.7707   0.0029
 0NX  H2   H  HCH2  0   0.236   4.2584  -0.3294  -0.8627
 0NX  H3   H  HCH2  0   0.237   4.2700  -0.2983   0.8967
 0NX  H4   H  HCR5  0   0.282   1.2222   1.7126  -0.0286
 0NX  H5   H  HCR6  0   0.262  -1.8334  -2.0748  -0.0202
 0NX  H6   H  HCR6  0   0.259  -1.0900   2.1581   0.0508
 0NX  H7   H  HCR6  0   0.265  -3.5057   2.5767   0.0282
 0NX  H8   H  HCR6  0   0.265  -5.0987   0.6786  -0.0150
 0NX  H9   H  HCR6  0   0.266  -4.2411  -1.6407  -0.0394

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
 0NX  C5   C4   aromatic  1.385  0.020  1.385
 0NX  C5   C6   aromatic  1.390  0.020  1.390
 0NX  C4   C3   aromatic  1.396  0.020  1.396
 0NX  C6   C1   aromatic  1.388  0.020  1.388
 0NX  C3   C7   single    1.456  0.020  1.456
 0NX  C3   C2   aromatic  1.396  0.020  1.396
 0NX  C8   C7   aromatic  1.360  0.020  1.360
 0NX  C8   C9   aromatic  1.414  0.020  1.414
 0NX  C1   C2   aromatic  1.387  0.020  1.387
 0NX  C7   O11  aromatic  1.335  0.020  1.335
 0NX  O13  C12  single    1.403  0.020  1.403
 0NX  C12  C9   single    1.495  0.020  1.495
 0NX  C9   N10  aromatic  1.302  0.020  1.302
 0NX  O11  N10  aromatic  1.362  0.020  1.362
 0NX  O13  H1   single    0.850  0.020  0.980
 0NX  C12  H2   single    0.970  0.020  1.090
 0NX  C12  H3   single    0.970  0.020  1.090
 0NX  C8   H4   single    0.930  0.020  1.080
 0NX  C2   H5   single    0.930  0.020  1.080
 0NX  C4   H6   single    0.930  0.020  1.080
 0NX  C5   H7   single    0.930  0.020  1.080
 0NX  C6   H8   single    0.930  0.020  1.080
 0NX  C1   H9   single    0.930  0.020  1.080

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
 0NX  H1   O13  C12  108.12  3.000
 0NX  H3   C12  H2   106.70  3.000
 0NX  H3   C12  C9   108.91  3.000
 0NX  H2   C12  C9   108.80  3.000
 0NX  H3   C12  O13  112.20  3.000
 0NX  H2   C12  O13  112.18  3.000
 0NX  C9   C12  O13  107.98  3.000
 0NX  N10  C9   C8   111.24  3.000
 0NX  N10  C9   C12  120.96  3.000
 0NX  C8   C9   C12  127.79  3.000
 0NX  H4   C8   C7   128.39  3.000
 0NX  H4   C8   C9   127.99  3.000
 0NX  C7   C8   C9   103.62  3.000
 0NX  O11  N10  C9   106.16  3.000
 0NX  C7   O11  N10  110.01  3.000
 0NX  C3   C7   O11  118.10  3.000
 0NX  O11  C7   C8   108.97  3.000
 0NX  C3   C7   C8   132.93  3.000
 0NX  C4   C3   C2   119.17  3.000
 0NX  C2   C3   C7   121.54  3.000
 0NX  C4   C3   C7   119.29  3.000
 0NX  H5   C2   C1   119.17  3.000
 0NX  H5   C2   C3   120.74  3.000
 0NX  C1   C2   C3   120.09  3.000
 0NX  H6   C4   C5   119.41  3.000
 0NX  H6   C4   C3   120.10  3.000
 0NX  C5   C4   C3   120.48  3.000
 0NX  H7   C5   C6   120.23  3.000
 0NX  H7   C5   C4   119.67  3.000
 0NX  C6   C5   C4   120.10  3.000
 0NX  H8   C6   C1   120.10  3.000
 0NX  H8   C6   C5   120.19  3.000
 0NX  C1   C6   C5   119.72  3.000
 0NX  H9   C1   C6   120.06  3.000
 0NX  H9   C1   C2   119.51  3.000
 0NX  C6   C1   C2   120.43  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
 0NX  CONST_01  C3   C7   C8   C9   180.00   0.0  0
 0NX  CONST_02  O11  C7   C8   C9     0.00   0.0  0
 0NX  CONST_03  C7   O11  N10  C9     0.00   0.0  0
 0NX  CONST_04  C4   C3   C7   C8     0.00   0.0  0
 0NX  CONST_05  C2   C3   C7   C8   180.00   0.0  0
 0NX  CONST_06  N10  O11  C7   C8     0.00   0.0  0
 0NX  CONST_07  O11  N10  C9   C8     0.00   0.0  0
 0NX  CONST_08  C7   C8   C9   N10    0.00   0.0  0
 0NX  CONST_09  C3   C7   O11  N10  180.00   0.0  0
 0NX  CONST_10  C4   C3   C7   O11  180.00   0.0  0
 0NX  CONST_11  C2   C3   C7   O11    0.00   0.0  0
 0NX  CONST_12  C5   C4   C3   C7   180.00   0.0  0
 0NX  CONST_13  C1   C2   C3   C7   180.00   0.0  0
 0NX  CONST_14  C6   C5   C4   C3     0.00   0.0  0
 0NX  CONST_15  C6   C1   C2   C3     0.00   0.0  0
 0NX  CONST_16  C5   C4   C3   C2     0.00   0.0  0
 0NX  CONST_17  C5   C6   C1   C2     0.00   0.0  0
 0NX  CONST_18  C1   C6   C5   C4     0.00   0.0  0
 0NX  CONST_19  C1   C2   C3   C4     0.00   0.0  0
 0NX  CONST_20  C7   C8   C9   C12  180.00   0.0  0
 0NX  CONST_21  O11  N10  C9   C12  180.00   0.0  0
 0NX  CONST_22  H4   C8   C9   N10  180.00   0.0  0
 0NX  CONST_23  H6   C4   C3   C7     0.00   0.0  0
 0NX  CONST_24  H5   C2   C3   C7     0.00   0.0  0
 0NX  CONST_25  H7   C5   C4   C3   180.00   0.0  0
 0NX  CONST_26  H9   C1   C2   C3   180.00   0.0  0
 0NX  CONST_27  H8   C6   C1   C2   180.00   0.0  0
 0NX  Var_01    C8   C9   C12  O13    0.73  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
 0NX  plan-1  C12  0.020
 0NX  plan-1  C9   0.020
 0NX  plan-1  C8   0.020
 0NX  plan-1  N10  0.020
 0NX  plan-1  O11  0.020
 0NX  plan-1  C7   0.020
 0NX  plan-1  C3   0.020
 0NX  plan-1  H4   0.020
 0NX  plan-2  C7   0.020
 0NX  plan-2  C3   0.020
 0NX  plan-2  C2   0.020
 0NX  plan-2  C4   0.020
 0NX  plan-2  C5   0.020
 0NX  plan-2  C6   0.020
 0NX  plan-2  C1   0.020
 0NX  plan-2  H5   0.020
 0NX  plan-2  H6   0.020
 0NX  plan-2  H7   0.020
 0NX  plan-2  H8   0.020
 0NX  plan-2  H9   0.020

