# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 03:18:15 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 5-ethyl-3-methyl-4-phenyl-1,2-oxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1onc(C)c1c2ccccc2
#
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
 A9O  A9O  5-ethyl-3-methyl-4-phenyl-1,2-oxazole  ligand  27  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A9O
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
 A9O  C5    C  CH3   0  -0.748   0.8445   2.8228  -0.3032
 A9O  C4    C  CR5   0   0.248   1.2755   1.4072  -0.1578
 A9O  N     N  N     0  -0.181   2.5358   1.0885  -0.1371
 A9O  O     O  O     0  -0.350   2.5879  -0.2678   0.0141
 A9O  C6    C  CR5   0  -0.190   0.4541   0.2493  -0.0084
 A9O  C3    C  CR5   0   0.452   1.3527  -0.7672   0.0932
 A9O  C2    C  CH2   0  -0.543   1.2088  -2.2387   0.2314
 A9O  C1    C  CH3   0  -0.667   1.9235  -3.0225  -0.8683
 A9O  C7    C  CR6   0   0.044  -1.0090   0.1868   0.0509
 A9O  C12   C  CR16  0  -0.309  -1.7893   0.8144  -0.9210
 A9O  C11   C  CR16  0  -0.239  -3.1742   0.7585  -0.8611
 A9O  C10   C  CR16  0  -0.264  -3.8020   0.0689   0.1683
 A9O  C9    C  CR16  0  -0.240  -3.0353  -0.5603   1.1401
 A9O  C8    C  CR16  0  -0.322  -1.6502  -0.4969   1.0852
 A9O  H51C  H  HCH3  0   0.261   0.4657   3.0157  -1.3071
 A9O  H52C  H  HCH3  0   0.257   0.0435   3.0559   0.3974
 A9O  H53C  H  HCH3  0   0.265   1.6751   3.5021  -0.1220
 A9O  H21C  H  HCH2  0   0.269   1.5844  -2.5499   1.2102
 A9O  H22C  H  HCH2  0   0.261   0.1437  -2.4731   0.2237
 A9O  H11C  H  HCH3  0   0.235   3.0007  -2.8641  -0.8444
 A9O  H12C  H  HCH3  0   0.244   1.7423  -4.0886  -0.7384
 A9O  H13C  H  HCH3  0   0.234   1.5596  -2.7388  -1.8555
 A9O  H12   H  HCR6  0   0.250  -1.3114   1.3353  -1.7411
 A9O  H8    H  HCR6  0   0.257  -1.0615  -0.9689   1.8623
 A9O  H11   H  HCR6  0   0.259  -3.7633   1.2487  -1.6252
 A9O  H10   H  HCR6  0   0.258  -4.8824   0.0238   0.2141
 A9O  H9    H  HCR6  0   0.259  -3.5153  -1.0938   1.9501

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
 A9O  C5   C4    single    1.487  0.020  1.487
 A9O  C4   N     aromatic  1.300  0.020  1.300
 A9O  C4   C6    aromatic  1.427  0.020  1.427
 A9O  N    O     aromatic  1.366  0.020  1.366
 A9O  O    C3    aromatic  1.335  0.020  1.335
 A9O  C6   C3    aromatic  1.361  0.020  1.361
 A9O  C6   C7    single    1.466  0.020  1.466
 A9O  C3   C2    single    1.485  0.020  1.485
 A9O  C2   C1    single    1.528  0.020  1.528
 A9O  C7   C12   aromatic  1.396  0.020  1.396
 A9O  C7   C8    aromatic  1.396  0.020  1.396
 A9O  C12  C11   aromatic  1.387  0.020  1.387
 A9O  C11  C10   aromatic  1.389  0.020  1.389
 A9O  C10  C9    aromatic  1.388  0.020  1.388
 A9O  C9   C8    aromatic  1.388  0.020  1.388
 A9O  C5   H51C  single    0.970  0.020  1.090
 A9O  C5   H52C  single    0.970  0.020  1.090
 A9O  C5   H53C  single    0.970  0.020  1.090
 A9O  C2   H21C  single    0.970  0.020  1.090
 A9O  C2   H22C  single    0.970  0.020  1.090
 A9O  C1   H11C  single    0.970  0.020  1.090
 A9O  C1   H12C  single    0.970  0.020  1.090
 A9O  C1   H13C  single    0.970  0.020  1.090
 A9O  C12  H12   single    0.930  0.020  1.080
 A9O  C8   H8    single    0.930  0.020  1.080
 A9O  C11  H11   single    0.930  0.020  1.080
 A9O  C10  H10   single    0.930  0.020  1.080
 A9O  C9   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
 A9O  H53C  C5   H52C  108.70  3.000
 A9O  H53C  C5   H51C  107.95  3.000
 A9O  H52C  C5   H51C  107.39  3.000
 A9O  H53C  C5   C4    110.90  3.000
 A9O  H52C  C5   C4    110.73  3.000
 A9O  H51C  C5   C4    111.05  3.000
 A9O  C6    C4   N     110.93  3.000
 A9O  C6    C4   C5    128.00  3.000
 A9O  N     C4   C5    121.06  3.000
 A9O  O     N    C4    106.39  3.000
 A9O  C3    O    N     110.05  3.000
 A9O  C7    C6   C3    128.64  3.000
 A9O  C7    C6   C4    127.83  3.000
 A9O  C3    C6   C4    103.52  3.000
 A9O  C2    C3   C6    133.10  3.000
 A9O  C2    C3   O     117.77  3.000
 A9O  C6    C3   O     109.11  3.000
 A9O  H22C  C2   H21C  106.30  3.000
 A9O  H22C  C2   C1    109.96  3.000
 A9O  H21C  C2   C1    109.73  3.000
 A9O  H22C  C2   C3    107.88  3.000
 A9O  H21C  C2   C3    109.39  3.000
 A9O  C1    C2   C3    113.33  3.000
 A9O  H13C  C1   H12C  107.90  3.000
 A9O  H13C  C1   H11C  108.20  3.000
 A9O  H12C  C1   H11C  107.72  3.000
 A9O  H13C  C1   C2    111.24  3.000
 A9O  H12C  C1   C2    109.78  3.000
 A9O  H11C  C1   C2    111.85  3.000
 A9O  C8    C7   C12   118.65  3.000
 A9O  C8    C7   C6    120.63  3.000
 A9O  C12   C7   C6    120.72  3.000
 A9O  H12   C12  C11   119.52  3.000
 A9O  H12   C12  C7    119.80  3.000
 A9O  C11   C12  C7    120.66  3.000
 A9O  H11   C11  C10   120.14  3.000
 A9O  H11   C11  C12   119.64  3.000
 A9O  C10   C11  C12   120.21  3.000
 A9O  H10   C10  C9    120.18  3.000
 A9O  H10   C10  C11   120.21  3.000
 A9O  C9    C10  C11   119.61  3.000
 A9O  H9    C9   C8    119.66  3.000
 A9O  H9    C9   C10   120.16  3.000
 A9O  C8    C9   C10   120.18  3.000
 A9O  H8    C8   C9    119.62  3.000
 A9O  H8    C8   C7    119.69  3.000
 A9O  C9    C8   C7    120.68  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
 A9O  CONST_01  C3    O    N    C4     0.00   0.0  0
 A9O  CONST_02  O     C3   C6   C4     0.00   0.0  0
 A9O  CONST_05  C3    C6   C4   N      0.00   0.0  0
 A9O  CONST_06  C7    C6   C4   N    180.00   0.0  0
 A9O  CONST_07  C6    C3   O    N      0.00   0.0  0
 A9O  CONST_08  C6    C4   N    O      0.00   0.0  0
 A9O  CONST_09  C7    C6   C3   O    180.00   0.0  0
 A9O  CONST_10  C11   C12  C7   C6   180.00   0.0  0
 A9O  CONST_11  C9    C8   C7   C6   180.00   0.0  0
 A9O  CONST_14  C10   C11  C12  C7     0.00   0.0  0
 A9O  CONST_15  C10   C9   C8   C7     0.00   0.0  0
 A9O  CONST_16  C9    C8   C7   C12    0.00   0.0  0
 A9O  CONST_17  C9    C10  C11  C12    0.00   0.0  0
 A9O  CONST_18  C8    C7   C12  C11    0.00   0.0  0
 A9O  CONST_19  C8    C9   C10  C11    0.00   0.0  0
 A9O  CONST_20  O     N    C4   C5   180.00   0.0  0
 A9O  CONST_21  C3    C6   C4   C5   180.00   0.0  0
 A9O  CONST_22  C7    C6   C4   C5     0.00   0.0  0
 A9O  CONST_23  C2    C3   C6   C4   180.00   0.0  0
 A9O  CONST_24  C2    C3   O    N    180.00   0.0  0
 A9O  CONST_25  C7    C6   C3   C2     0.00   0.0  0
 A9O  CONST_26  H12   C12  C7   C6     0.00   0.0  0
 A9O  CONST_27  H8    C8   C7   C6     0.00   0.0  0
 A9O  CONST_28  H11   C11  C12  C7   180.00   0.0  0
 A9O  CONST_29  H9    C9   C8   C7   180.00   0.0  0
 A9O  CONST_30  H10   C10  C11  C12  180.00   0.0  0
 A9O  Var_01    C1    C2   C3   O    -54.81  30.0  2
 A9O  Var_02    H51C  C5   C4   N    105.20  30.0  2
 A9O  Var_03    H11C  C1   C2   C3    63.12  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
 A9O  plan-1  C5   0.020
 A9O  plan-1  C4   0.020
 A9O  plan-1  N    0.020
 A9O  plan-1  O    0.020
 A9O  plan-1  C6   0.020
 A9O  plan-1  C3   0.020
 A9O  plan-1  C2   0.020
 A9O  plan-1  C7   0.020
 A9O  plan-2  C6   0.020
 A9O  plan-2  C7   0.020
 A9O  plan-2  C12  0.020
 A9O  plan-2  C11  0.020
 A9O  plan-2  C10  0.020
 A9O  plan-2  C9   0.020
 A9O  plan-2  C8   0.020
 A9O  plan-2  H12  0.020
 A9O  plan-2  H8   0.020
 A9O  plan-2  H11  0.020
 A9O  plan-2  H10  0.020
 A9O  plan-2  H9   0.020

