# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 05:05:27 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3,5-dimethyl-4-phenyl-1,2-oxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(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
 A9P  A9P  3,5-dimethyl-4-phenyl-1,2-oxazole  ligand  24  13  .  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_A9P
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
 A9P  C5    C  CH3   0  -0.747   1.2888   2.5247  -0.2763
 A9P  C4    C  CR5   0   0.219   1.6016   1.0801  -0.1290
 A9P  N     N  N     0  -0.122   2.8356   0.6756  -0.1079
 A9P  O     O  O     0  -0.252   2.7965  -0.6832   0.0128
 A9P  C6    C  CR5   0  -0.190   0.7015  -0.0233  -0.0261
 A9P  C3    C  CR5   0   0.281   1.5295  -1.0996   0.0575
 A9P  C2    C  CH3   0  -0.727   1.2916  -2.5539   0.1952
 A9P  C7    C  CR6   0  -0.072  -0.7633  -0.0029  -0.0173
 A9P  C12   C  CR16  0  -0.207  -1.4927  -0.8613  -0.8418
 A9P  C11   C  CR16  0  -0.282  -2.8800  -0.8610  -0.8140
 A9P  C10   C  CR16  0  -0.233  -3.5610   0.0054   0.0306
 A9P  C9    C  CR16  0  -0.271  -2.8454   0.8711   0.8479
 A9P  C8    C  CR16  0  -0.251  -1.4584   0.8655   0.8260
 A9P  H51C  H  HCH3  0   0.245   0.5185   2.6781  -1.0318
 A9P  H52C  H  HCH3  0   0.278   0.9157   2.9464   0.6575
 A9P  H53C  H  HCH3  0   0.243   2.1764   3.0839  -0.5655
 A9P  H21C  H  HCH3  0   0.265   1.9257  -2.9821   0.9715
 A9P  H22C  H  HCH3  0   0.246   0.2534  -2.7438   0.4574
 A9P  H23C  H  HCH3  0   0.270   1.5056  -3.0802  -0.7366
 A9P  H12   H  HCR6  0   0.265  -0.9722  -1.5254  -1.5213
 A9P  H8    H  HCR6  0   0.278  -0.9122   1.5292   1.4851
 A9P  H11   H  HCR6  0   0.254  -3.4297  -1.5343  -1.4588
 A9P  H10   H  HCR6  0   0.264  -4.6431   0.0068   0.0519
 A9P  H9    H  HCR6  0   0.245  -3.3688   1.5470   1.5116

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
 A9P  C5   C4    single    1.485  0.020  1.485
 A9P  C4   N     aromatic  1.299  0.020  1.299
 A9P  C4   C6    aromatic  1.428  0.020  1.428
 A9P  N    O     aromatic  1.365  0.020  1.365
 A9P  O    C3    aromatic  1.334  0.020  1.334
 A9P  C6   C3    aromatic  1.361  0.020  1.361
 A9P  C6   C7    single    1.465  0.020  1.465
 A9P  C3   C2    single    1.480  0.020  1.480
 A9P  C7   C12   aromatic  1.396  0.020  1.396
 A9P  C7   C8    aromatic  1.396  0.020  1.396
 A9P  C12  C11   aromatic  1.388  0.020  1.388
 A9P  C11  C10   aromatic  1.388  0.020  1.388
 A9P  C10  C9    aromatic  1.389  0.020  1.389
 A9P  C9   C8    aromatic  1.387  0.020  1.387
 A9P  C5   H51C  single    0.970  0.020  1.090
 A9P  C5   H52C  single    0.970  0.020  1.090
 A9P  C5   H53C  single    0.970  0.020  1.090
 A9P  C2   H21C  single    0.970  0.020  1.090
 A9P  C2   H22C  single    0.970  0.020  1.090
 A9P  C2   H23C  single    0.970  0.020  1.090
 A9P  C12  H12   single    0.930  0.020  1.080
 A9P  C8   H8    single    0.930  0.020  1.080
 A9P  C11  H11   single    0.930  0.020  1.080
 A9P  C10  H10   single    0.930  0.020  1.080
 A9P  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
 A9P  H53C  C5   H52C  107.94  3.000
 A9P  H53C  C5   H51C  108.66  3.000
 A9P  H52C  C5   H51C  107.30  3.000
 A9P  H53C  C5   C4    110.75  3.000
 A9P  H52C  C5   C4    111.30  3.000
 A9P  H51C  C5   C4    110.76  3.000
 A9P  C6    C4   N     110.93  3.000
 A9P  C6    C4   C5    128.75  3.000
 A9P  N     C4   C5    120.30  3.000
 A9P  O     N    C4    106.51  3.000
 A9P  C3    O    N     109.93  3.000
 A9P  C7    C6   C3    128.25  3.000
 A9P  C7    C6   C4    128.32  3.000
 A9P  C3    C6   C4    103.42  3.000
 A9P  C2    C3   C6    133.25  3.000
 A9P  C2    C3   O     117.54  3.000
 A9P  C6    C3   O     109.20  3.000
 A9P  H23C  C2   H22C  107.99  3.000
 A9P  H23C  C2   H21C  107.73  3.000
 A9P  H22C  C2   H21C  108.36  3.000
 A9P  H23C  C2   C3    111.28  3.000
 A9P  H22C  C2   C3    110.33  3.000
 A9P  H21C  C2   C3    111.03  3.000
 A9P  C8    C7   C12   118.63  3.000
 A9P  C8    C7   C6    120.68  3.000
 A9P  C12   C7   C6    120.68  3.000
 A9P  H12   C12  C11   119.54  3.000
 A9P  H12   C12  C7    119.76  3.000
 A9P  C11   C12  C7    120.69  3.000
 A9P  H11   C11  C10   120.10  3.000
 A9P  H11   C11  C12   119.72  3.000
 A9P  C10   C11  C12   120.18  3.000
 A9P  H10   C10  C9    120.18  3.000
 A9P  H10   C10  C11   120.21  3.000
 A9P  C9    C10  C11   119.61  3.000
 A9P  H9    C9   C8    119.72  3.000
 A9P  H9    C9   C10   120.06  3.000
 A9P  C8    C9   C10   120.22  3.000
 A9P  H8    C8   C9    119.48  3.000
 A9P  H8    C8   C7    119.85  3.000
 A9P  C9    C8   C7    120.66  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
 A9P  CONST_01  C3    O    N    C4     0.00   0.0  0
 A9P  CONST_02  O     C3   C6   C4     0.00   0.0  0
 A9P  CONST_05  C3    C6   C4   N      0.00   0.0  0
 A9P  CONST_06  C7    C6   C4   N    180.00   0.0  0
 A9P  CONST_07  C6    C3   O    N      0.00   0.0  0
 A9P  CONST_08  C6    C4   N    O      0.00   0.0  0
 A9P  CONST_09  C7    C6   C3   O    180.00   0.0  0
 A9P  CONST_10  C11   C12  C7   C6   180.00   0.0  0
 A9P  CONST_11  C9    C8   C7   C6   180.00   0.0  0
 A9P  CONST_14  C10   C11  C12  C7     0.00   0.0  0
 A9P  CONST_15  C10   C9   C8   C7     0.00   0.0  0
 A9P  CONST_16  C9    C8   C7   C12    0.00   0.0  0
 A9P  CONST_17  C9    C10  C11  C12    0.00   0.0  0
 A9P  CONST_18  C8    C7   C12  C11    0.00   0.0  0
 A9P  CONST_19  C8    C9   C10  C11    0.00   0.0  0
 A9P  CONST_20  O     N    C4   C5   180.00   0.0  0
 A9P  CONST_21  C3    C6   C4   C5   180.00   0.0  0
 A9P  CONST_22  C7    C6   C4   C5     0.00   0.0  0
 A9P  CONST_23  C2    C3   C6   C4   180.00   0.0  0
 A9P  CONST_24  C2    C3   O    N    180.00   0.0  0
 A9P  CONST_25  C7    C6   C3   C2     0.00   0.0  0
 A9P  CONST_26  H12   C12  C7   C6     0.00   0.0  0
 A9P  CONST_27  H8    C8   C7   C6     0.00   0.0  0
 A9P  CONST_28  H11   C11  C12  C7   180.00   0.0  0
 A9P  CONST_29  H9    C9   C8   C7   180.00   0.0  0
 A9P  CONST_30  H10   C10  C11  C12  180.00   0.0  0
 A9P  Var_01    H51C  C5   C4   N    132.73  30.0  2
 A9P  Var_02    H21C  C2   C3   O     46.30  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
 A9P  plan-1  C5   0.020
 A9P  plan-1  C4   0.020
 A9P  plan-1  N    0.020
 A9P  plan-1  O    0.020
 A9P  plan-1  C6   0.020
 A9P  plan-1  C3   0.020
 A9P  plan-1  C2   0.020
 A9P  plan-1  C7   0.020
 A9P  plan-2  C6   0.020
 A9P  plan-2  C7   0.020
 A9P  plan-2  C12  0.020
 A9P  plan-2  C11  0.020
 A9P  plan-2  C10  0.020
 A9P  plan-2  C9   0.020
 A9P  plan-2  C8   0.020
 A9P  plan-2  H12  0.020
 A9P  plan-2  H8   0.020
 A9P  plan-2  H11  0.020
 A9P  plan-2  H10  0.020
 A9P  plan-2  H9   0.020

