# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 04:12:52 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2oc(Cl)cc2)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
 P6A  P6A  3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole  ligand  28  18  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P6A
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
 P6A  C1    C   CH3   0  -0.760   4.1146  -1.0560   0.2135
 P6A  C10   C   CR16  0  -0.264   1.3824   3.6478   0.0096
 P6A  C11   C   CR16  0  -0.241   2.2056   3.0000  -0.9007
 P6A  C12   C   CR16  0  -0.311   2.2542   1.6126  -0.9307
 P6A  C13   C   CR5   0   0.342  -0.9073  -1.3660  -0.2861
 P6A  C14   C   CR15  0  -0.342  -1.9806  -2.1430   0.0112
 P6A  C15   C   CR15  0  -0.280  -3.1349  -1.3980  -0.3606
 P6A  C16   C   CR5   0   0.257  -2.6571  -0.2309  -0.8517
 P6A  C2    C   CR5   0   0.413   2.6797  -1.3788   0.0563
 P6A  C3    C   CR5   0  -0.158   1.5648  -0.6074  -0.0600
 P6A  C4    C   CR5   0   0.176   0.5180  -1.5720  -0.1530
 P6A  C7    C   CR6   0   0.034   1.4867   0.8575  -0.0455
 P6A  C8    C   CR16  0  -0.297   0.6655   1.5173   0.8689
 P6A  C9    C   CR16  0  -0.239   0.6116   2.9021   0.8937
 P6A  N5    N   N     0  -0.176   0.9865  -2.7889  -0.1028
 P6A  O17   O   O     0  -0.399  -1.3223  -0.1915  -0.8188
 P6A  O6    O   O     0  -0.333   2.3304  -2.6671   0.0373
 P6A  CL    CL  CL    0  -0.086  -3.4375   1.1337  -1.4749
 P6A  H13   H   HCH3  0   0.276   4.5618  -1.6453   1.0139
 P6A  H12   H   HCH3  0   0.276   4.6689  -1.2618  -0.7034
 P6A  H11   H   HCH3  0   0.266   4.2381  -0.0022   0.4521
 P6A  H101  H   HCR6  0   0.258   1.3406   4.7291   0.0316
 P6A  H111  H   HCR6  0   0.259   2.8068   3.5735  -1.5940
 P6A  H121  H   HCR6  0   0.254   2.8836   1.1127  -1.6569
 P6A  H141  H   HCR5  0   0.279  -1.9570  -3.1245   0.4563
 P6A  H151  H   HCR5  0   0.290  -4.1681  -1.6871  -0.2693
 P6A  H81   H   HCR6  0   0.250   0.0768   0.9445   1.5749
 P6A  H91   H   HCR6  0   0.258  -0.0275   3.4017   1.6101

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
 P6A  C1   C2    single    1.479  0.020  1.479
 P6A  O6   C2    aromatic  1.335  0.020  1.335
 P6A  O6   N5    aromatic  1.357  0.020  1.357
 P6A  C2   C3    aromatic  1.361  0.020  1.361
 P6A  N5   C4    aromatic  1.305  0.020  1.305
 P6A  C3   C4    aromatic  1.426  0.020  1.426
 P6A  C3   C7    single    1.467  0.020  1.467
 P6A  C12  C7    aromatic  1.394  0.020  1.394
 P6A  C12  C11   aromatic  1.389  0.020  1.389
 P6A  C4   C13   single    1.446  0.020  1.446
 P6A  C7   C8    aromatic  1.395  0.020  1.395
 P6A  C11  C10   aromatic  1.388  0.020  1.388
 P6A  C13  O17   aromatic  1.355  0.020  1.355
 P6A  C13  C14   aromatic  1.358  0.020  1.358
 P6A  O17  C16   aromatic  1.336  0.020  1.336
 P6A  C8   C9    aromatic  1.386  0.020  1.386
 P6A  C10  C9    aromatic  1.390  0.020  1.390
 P6A  C14  C15   aromatic  1.423  0.020  1.423
 P6A  C16  CL    single    1.691  0.020  1.691
 P6A  C16  C15   aromatic  1.353  0.020  1.353
 P6A  C1   H13   single    0.970  0.020  1.090
 P6A  C1   H12   single    0.970  0.020  1.090
 P6A  C1   H11   single    0.970  0.020  1.090
 P6A  C10  H101  single    0.930  0.020  1.080
 P6A  C11  H111  single    0.930  0.020  1.080
 P6A  C12  H121  single    0.930  0.020  1.080
 P6A  C14  H141  single    0.930  0.020  1.080
 P6A  C15  H151  single    0.930  0.020  1.080
 P6A  C8   H81   single    0.930  0.020  1.080
 P6A  C9   H91   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
 P6A  H11   C1   H12  108.02  3.000
 P6A  H11   C1   H13  108.43  3.000
 P6A  H12   C1   H13  107.86  3.000
 P6A  H11   C1   C2   110.18  3.000
 P6A  H12   C1   C2   111.25  3.000
 P6A  H13   C1   C2   110.99  3.000
 P6A  H101  C10  C9   120.11  3.000
 P6A  H101  C10  C11  120.17  3.000
 P6A  C9    C10  C11  119.72  3.000
 P6A  H111  C11  C12  119.75  3.000
 P6A  H111  C11  C10  120.16  3.000
 P6A  C12   C11  C10  120.09  3.000
 P6A  H121  C12  C7   119.71  3.000
 P6A  H121  C12  C11  119.73  3.000
 P6A  C7    C12  C11  120.55  3.000
 P6A  O17   C13  C4   117.49  3.000
 P6A  O17   C13  C14  109.88  3.000
 P6A  C4    C13  C14  132.63  3.000
 P6A  H141  C14  C15  127.03  3.000
 P6A  H141  C14  C13  126.45  3.000
 P6A  C15   C14  C13  106.52  3.000
 P6A  H151  C15  C16  126.95  3.000
 P6A  H151  C15  C14  127.99  3.000
 P6A  C16   C15  C14  105.06  3.000
 P6A  CL    C16  O17  116.51  3.000
 P6A  CL    C16  C15  131.81  3.000
 P6A  O17   C16  C15  111.68  3.000
 P6A  O6    C2   C3   109.36  3.000
 P6A  C3    C2   C1   132.86  3.000
 P6A  O6    C2   C1   117.77  3.000
 P6A  C7    C3   C4   129.55  3.000
 P6A  C7    C3   C2   127.51  3.000
 P6A  C4    C3   C2   102.92  3.000
 P6A  N5    C4   C3   111.38  3.000
 P6A  C3    C4   C13  129.27  3.000
 P6A  N5    C4   C13  119.35  3.000
 P6A  C8    C7   C3   120.67  3.000
 P6A  C8    C7   C12  118.96  3.000
 P6A  C3    C7   C12  120.35  3.000
 P6A  H81   C8   C9   119.71  3.000
 P6A  H81   C8   C7   119.81  3.000
 P6A  C9    C8   C7   120.47  3.000
 P6A  H91   C9   C8   119.73  3.000
 P6A  H91   C9   C10  120.06  3.000
 P6A  C8    C9   C10  120.21  3.000
 P6A  O6    N5   C4   106.01  3.000
 P6A  C16   O17  C13  106.87  3.000
 P6A  N5    O6   C2   110.32  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
 P6A  CONST_01  C7    C12  C11  C10    0.00   0.0  0
 P6A  CONST_02  C7    C8   C9   C10    0.00   0.0  0
 P6A  CONST_03  C3    C7   C12  C11  180.00   0.0  0
 P6A  CONST_04  C8    C7   C12  C11    0.00   0.0  0
 P6A  CONST_05  C8    C9   C10  C11    0.00   0.0  0
 P6A  CONST_08  C9    C8   C7   C12    0.00   0.0  0
 P6A  CONST_09  C9    C10  C11  C12    0.00   0.0  0
 P6A  CONST_10  O6    N5   C4   C13  180.00   0.0  0
 P6A  CONST_11  C2    C3   C4   C13  180.00   0.0  0
 P6A  CONST_12  C7    C3   C4   C13    0.00   0.0  0
 P6A  CONST_13  C15   C16  O17  C13    0.00   0.0  0
 P6A  CONST_14  C16   C15  C14  C13    0.00   0.0  0
 P6A  CONST_17  C16   O17  C13  C14    0.00   0.0  0
 P6A  CONST_18  O17   C16  C15  C14    0.00   0.0  0
 P6A  CONST_19  C4    C13  C14  C15  180.00   0.0  0
 P6A  CONST_20  O17   C13  C14  C15    0.00   0.0  0
 P6A  CONST_21  C4    C13  O17  C16  180.00   0.0  0
 P6A  CONST_22  C4    N5   O6   C2     0.00   0.0  0
 P6A  CONST_23  N5    C4   C3   C2     0.00   0.0  0
 P6A  CONST_25  N5    O6   C2   C3     0.00   0.0  0
 P6A  CONST_26  O6    N5   C4   C3     0.00   0.0  0
 P6A  CONST_28  C9    C8   C7   C3   180.00   0.0  0
 P6A  CONST_29  O6    C2   C3   C4     0.00   0.0  0
 P6A  CONST_31  O6    C2   C3   C7   180.00   0.0  0
 P6A  CONST_32  N5    C4   C3   C7   180.00   0.0  0
 P6A  CONST_34  N5    O6   C2   C1   180.00   0.0  0
 P6A  CONST_35  C4    C3   C2   C1   180.00   0.0  0
 P6A  CONST_36  C7    C3   C2   C1     0.00   0.0  0
 P6A  CONST_37  CL    C16  O17  C13  180.00   0.0  0
 P6A  CONST_38  CL    C16  C15  C14  180.00   0.0  0
 P6A  CONST_39  H121  C12  C11  C10  180.00   0.0  0
 P6A  CONST_40  H81   C8   C9   C10  180.00   0.0  0
 P6A  CONST_41  H91   C9   C10  C11  180.00   0.0  0
 P6A  CONST_42  H101  C10  C11  C12  180.00   0.0  0
 P6A  CONST_43  H151  C15  C14  C13  180.00   0.0  0
 P6A  CONST_44  H141  C14  C15  C16  180.00   0.0  0
 P6A  CONST_45  H111  C11  C12  C7   180.00   0.0  0
 P6A  Var_01    H13   C1   C2   C3   132.45  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
 P6A  plan-1  C13   0.020
 P6A  plan-1  C14   0.020
 P6A  plan-1  C15   0.020
 P6A  plan-1  C16   0.020
 P6A  plan-1  C4    0.020
 P6A  plan-1  O17   0.020
 P6A  plan-1  CL    0.020
 P6A  plan-1  H141  0.020
 P6A  plan-1  H151  0.020
 P6A  plan-2  C1    0.020
 P6A  plan-2  C13   0.020
 P6A  plan-2  C2    0.020
 P6A  plan-2  C3    0.020
 P6A  plan-2  C4    0.020
 P6A  plan-2  C7    0.020
 P6A  plan-2  N5    0.020
 P6A  plan-2  O6    0.020
 P6A  plan-3  C10   0.020
 P6A  plan-3  C11   0.020
 P6A  plan-3  C12   0.020
 P6A  plan-3  C3    0.020
 P6A  plan-3  C7    0.020
 P6A  plan-3  C8    0.020
 P6A  plan-3  C9    0.020
 P6A  plan-3  H101  0.020
 P6A  plan-3  H111  0.020
 P6A  plan-3  H121  0.020
 P6A  plan-3  H81   0.020
 P6A  plan-3  H91   0.020

