# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:52:04 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(n1)c2oc(nc2)C(=O)CCCCCCc3ccccc3
#
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
 F2C  F2C  '6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid'  ligand  50  28  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F2C
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
 F2C  C1    C  CR16  0  -0.239  10.1046  -1.1298  -1.2082
 F2C  C2    C  CR16  0  -0.313   8.9738  -0.3241  -1.1938
 F2C  C3    C  CR6   0   0.139   8.4296   0.1274   0.0075
 F2C  C4    C  CR16  0  -0.316   9.0472  -0.2549   1.1967
 F2C  C5    C  CR16  0  -0.240  10.1782  -1.0609   1.1886
 F2C  C6    C  CR16  0  -0.276  10.7121  -1.5014  -0.0155
 F2C  C7    C  CH2   0  -0.506   7.1840   0.9680   0.0201
 F2C  C8    C  CH2   0  -0.411   5.9093   0.1222   0.0236
 F2C  C9    C  CH2   0  -0.418   4.6473   0.9750   0.0199
 F2C  C10   C  CH2   0  -0.418   3.3656   0.1521   0.0247
 F2C  C11   C  CH2   0  -0.420   2.1147   1.0226   0.0245
 F2C  C12   C  CH2   0  -0.569   0.8448   0.1877   0.0238
 F2C  C13   C  C     0   0.319  -0.4177   0.9963   0.0206
 F2C  O14   O  O     0  -0.374  -0.4604   2.2044   0.0244
 F2C  C15   C  CR5   0   0.431  -1.6808   0.2262   0.0139
 F2C  N16   N  N     0  -0.397  -1.8407  -1.0563   0.0112
 F2C  C17   C  CR15  0  -0.194  -3.1913  -1.2468   0.0043
 F2C  C18   C  CR5   0   0.334  -3.8014  -0.0291   0.0031
 F2C  O19   O  O     0  -0.405  -2.8339   0.9045   0.0093
 F2C  C20   C  CR6   0   0.130  -5.1952   0.3807  -0.0015
 F2C  N21   N  N     0  -0.422  -6.0705  -0.6165  -0.0187
 F2C  C22   C  CR6   0   0.094  -7.3604  -0.3250  -0.0245
 F2C  C23   C  CR16  0  -0.278  -7.8490   0.9761  -0.0122
 F2C  C24   C  CR16  0  -0.147  -6.9312   2.0142   0.0057
 F2C  C25   C  CR16  0  -0.287  -5.5790   1.7220   0.0106
 F2C  C26   C  C     0   0.518  -8.3318  -1.4627  -0.0459
 F2C  O27   O  O     0  -0.426  -9.5267  -1.2988  -0.0450
 F2C  O28   O  OH1   0  -0.577  -7.7424  -2.6416  -0.0658
 F2C  H1    H  HCR6  0   0.252  10.5148  -1.4628  -2.1531
 F2C  H2    H  HCR6  0   0.244   8.5105  -0.0364  -2.1308
 F2C  H4    H  HCR6  0   0.244   8.6405   0.0862   2.1419
 F2C  H5    H  HCR6  0   0.252  10.6464  -1.3392   2.1244
 F2C  H6    H  HCR6  0   0.252  11.5961  -2.1258  -0.0247
 F2C  H7    H  HCH2  0   0.236   7.1862   1.6172   0.9003
 F2C  H7A   H  HCH2  0   0.236   7.1737   1.6268  -0.8529
 F2C  H8    H  HCH2  0   0.220   5.9104  -0.5384  -0.8497
 F2C  H8A   H  HCH2  0   0.220   5.9109  -0.5309   0.9026
 F2C  H9    H  HCH2  0   0.213   4.6562   1.6386   0.8917
 F2C  H9A   H  HCH2  0   0.213   4.6552   1.6286  -0.8594
 F2C  H10   H  HCH2  0   0.215   3.3532  -0.5082  -0.8494
 F2C  H10A  H  HCH2  0   0.215   3.3555  -0.5036   0.9022
 F2C  H11   H  HCH2  0   0.228   2.1289   1.6770   0.9003
 F2C  H11A  H  HCH2  0   0.228   2.1295   1.6778  -0.8508
 F2C  H12   H  HCH2  0   0.279   0.8197  -0.4814  -0.8434
 F2C  H12A  H  HCH2  0   0.279   0.8173  -0.4795   0.8924
 F2C  H17   H  HCR5  0   0.286  -3.6423  -2.2252   0.0013
 F2C  H23   H  HCR6  0   0.287  -8.9116   1.1699  -0.0163
 F2C  H24   H  HCR6  0   0.289  -7.2656   3.0424   0.0161
 F2C  H25   H  HCR6  0   0.289  -4.8462   2.5162   0.0241
 F2C  HO28  H  HOH1  0   0.490  -8.4123  -3.3420  -0.0768

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
 F2C  C1   C6    aromatic  1.389  0.020  1.389
 F2C  C1   H1    single    0.930  0.020  1.080
 F2C  C2   C1    aromatic  1.389  0.020  1.389
 F2C  C2   C3    aromatic  1.394  0.020  1.394
 F2C  C2   H2    single    0.930  0.020  1.080
 F2C  C3   C4    aromatic  1.393  0.020  1.393
 F2C  C4   C5    aromatic  1.389  0.020  1.389
 F2C  C4   H4    single    0.930  0.020  1.080
 F2C  C5   H5    single    0.930  0.020  1.080
 F2C  C6   C5    aromatic  1.389  0.020  1.389
 F2C  C6   H6    single    0.930  0.020  1.080
 F2C  C7   C3    single    1.503  0.020  1.503
 F2C  C7   H7    single    0.970  0.020  1.090
 F2C  C7   H7A   single    0.970  0.020  1.090
 F2C  C8   C7    single    1.530  0.020  1.530
 F2C  C8   C9    single    1.523  0.020  1.523
 F2C  C8   H8    single    0.970  0.020  1.090
 F2C  C8   H8A   single    0.970  0.020  1.090
 F2C  C9   H9    single    0.970  0.020  1.090
 F2C  C9   H9A   single    0.970  0.020  1.090
 F2C  C10  C9    single    1.523  0.020  1.523
 F2C  C10  C11   single    1.524  0.020  1.524
 F2C  C10  H10   single    0.970  0.020  1.090
 F2C  C10  H10A  single    0.970  0.020  1.090
 F2C  C11  C12   single    1.520  0.020  1.520
 F2C  C11  H11   single    0.970  0.020  1.090
 F2C  C11  H11A  single    0.970  0.020  1.090
 F2C  C12  C13   single    1.499  0.020  1.499
 F2C  C12  H12   single    0.970  0.020  1.090
 F2C  C12  H12A  single    0.970  0.020  1.090
 F2C  C13  C15   single    1.479  0.020  1.479
 F2C  C13  O14   double    1.209  0.020  1.209
 F2C  C15  O19   aromatic  1.338  0.020  1.338
 F2C  N16  C15   aromatic  1.292  0.020  1.292
 F2C  N16  C17   aromatic  1.364  0.020  1.364
 F2C  C17  C18   aromatic  1.362  0.020  1.362
 F2C  C17  H17   single    0.930  0.020  1.080
 F2C  C18  C20   single    1.453  0.020  1.453
 F2C  O19  C18   aromatic  1.345  0.020  1.345
 F2C  C20  C25   aromatic  1.395  0.020  1.395
 F2C  C20  N21   aromatic  1.327  0.020  1.327
 F2C  N21  C22   aromatic  1.322  0.020  1.322
 F2C  C22  C23   aromatic  1.390  0.020  1.390
 F2C  C22  C26   single    1.496  0.020  1.496
 F2C  C23  H23   single    0.930  0.020  1.080
 F2C  C24  C23   aromatic  1.386  0.020  1.386
 F2C  C24  H24   single    0.930  0.020  1.080
 F2C  C25  C24   aromatic  1.383  0.020  1.383
 F2C  C25  H25   single    0.930  0.020  1.080
 F2C  C26  O28   single    1.318  0.020  1.318
 F2C  O27  C26   double    1.206  0.020  1.206
 F2C  O28  HO28  single    0.850  0.020  0.980

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
 F2C  H1    C1   C6   120.09  3.000
 F2C  H1    C1   C2   119.74  3.000
 F2C  C6    C1   C2   120.17  3.000
 F2C  H2    C2   C3   119.47  3.000
 F2C  H2    C2   C1   119.54  3.000
 F2C  C3    C2   C1   120.98  3.000
 F2C  C7    C3   C4   120.91  3.000
 F2C  C7    C3   C2   120.80  3.000
 F2C  C4    C3   C2   118.27  3.000
 F2C  H4    C4   C5   119.55  3.000
 F2C  H4    C4   C3   119.44  3.000
 F2C  C5    C4   C3   121.01  3.000
 F2C  H5    C5   C6   120.10  3.000
 F2C  C6    C5   C4   120.14  3.000
 F2C  H5    C5   C4   119.75  3.000
 F2C  H6    C6   C5   120.28  3.000
 F2C  H6    C6   C1   120.28  3.000
 F2C  C5    C6   C1   119.43  3.000
 F2C  H7A   C7   H7   106.55  3.000
 F2C  H7A   C7   C8   109.08  3.000
 F2C  H7    C7   C8   109.15  3.000
 F2C  C8    C7   C3   112.42  3.000
 F2C  H7A   C7   C3   109.76  3.000
 F2C  H7    C7   C3   109.70  3.000
 F2C  H8A   C8   H8   106.28  3.000
 F2C  H8A   C8   C9   109.70  3.000
 F2C  H8    C8   C9   109.67  3.000
 F2C  H8A   C8   C7   109.29  3.000
 F2C  H8    C8   C7   109.32  3.000
 F2C  C9    C8   C7   112.38  3.000
 F2C  H9A   C9   H9   106.09  3.000
 F2C  H9A   C9   C10  109.32  3.000
 F2C  H9    C9   C10  109.36  3.000
 F2C  C10   C9   C8   113.25  3.000
 F2C  H9A   C9   C8   109.27  3.000
 F2C  H9    C9   C8   109.30  3.000
 F2C  H10A  C10  H10  106.15  3.000
 F2C  H10A  C10  C11  109.54  3.000
 F2C  H10   C10  C11  109.57  3.000
 F2C  H10A  C10  C9   109.49  3.000
 F2C  H10   C10  C9   109.43  3.000
 F2C  C11   C10  C9   112.46  3.000
 F2C  H11A  C11  H11  106.41  3.000
 F2C  H11A  C11  C12  109.88  3.000
 F2C  H11   C11  C12  109.88  3.000
 F2C  H11A  C11  C10  109.34  3.000
 F2C  H11   C11  C10  109.33  3.000
 F2C  C12   C11  C10  111.84  3.000
 F2C  H12A  C12  H12  104.78  3.000
 F2C  H12A  C12  C13  107.99  3.000
 F2C  H12   C12  C13  107.96  3.000
 F2C  H12A  C12  C11  110.80  3.000
 F2C  H12   C12  C11  110.80  3.000
 F2C  C13   C12  C11  114.04  3.000
 F2C  C15   C13  O14  119.35  3.000
 F2C  O14   C13  C12  124.66  3.000
 F2C  C15   C13  C12  115.99  3.000
 F2C  O19   C15  N16  113.36  3.000
 F2C  N16   C15  C13  128.48  3.000
 F2C  O19   C15  C13  118.16  3.000
 F2C  C17   N16  C15  105.14  3.000
 F2C  H17   C17  C18  128.64  3.000
 F2C  H17   C17  N16  122.78  3.000
 F2C  C18   C17  N16  108.58  3.000
 F2C  C20   C18  O19  119.64  3.000
 F2C  O19   C18  C17  107.36  3.000
 F2C  C20   C18  C17  133.00  3.000
 F2C  C18   O19  C15  105.56  3.000
 F2C  C25   C20  N21  122.76  3.000
 F2C  N21   C20  C18  114.89  3.000
 F2C  C25   C20  C18  122.35  3.000
 F2C  C22   N21  C20  118.54  3.000
 F2C  C26   C22  C23  118.93  3.000
 F2C  C26   C22  N21  117.76  3.000
 F2C  C23   C22  N21  123.31  3.000
 F2C  H23   C23  C24  121.15  3.000
 F2C  C24   C23  C22  117.94  3.000
 F2C  H23   C23  C22  120.91  3.000
 F2C  H24   C24  C25  120.21  3.000
 F2C  C25   C24  C23  119.29  3.000
 F2C  H24   C24  C23  120.51  3.000
 F2C  H25   C25  C24  120.50  3.000
 F2C  H25   C25  C20  121.34  3.000
 F2C  C24   C25  C20  118.16  3.000
 F2C  O28   C26  O27  124.37  3.000
 F2C  O27   C26  C22  122.68  3.000
 F2C  O28   C26  C22  112.96  3.000
 F2C  HO28  O28  C26  109.72  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
 F2C  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 F2C  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 F2C  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 F2C  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 F2C  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 F2C  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 F2C  CONST_07  C17   C18  O19  C15     0.00   0.0  0
 F2C  CONST_08  C20   C18  O19  C15   180.00   0.0  0
 F2C  CONST_09  C18   C17  N16  C15     0.00   0.0  0
 F2C  CONST_10  C18   O19  C15  N16     0.00   0.0  0
 F2C  CONST_11  C20   C18  C17  N16   180.00   0.0  0
 F2C  CONST_12  O19   C18  C17  N16     0.00   0.0  0
 F2C  CONST_13  O19   C15  N16  C17     0.00   0.0  0
 F2C  CONST_14  C25   C20  C18  C17   180.00   0.0  0
 F2C  CONST_15  N21   C20  C18  C17     0.00   0.0  0
 F2C  CONST_16  C24   C25  C20  C18   180.00   0.0  0
 F2C  CONST_17  C22   N21  C20  C18   180.00   0.0  0
 F2C  CONST_18  C25   C20  C18  O19     0.00   0.0  0
 F2C  CONST_19  N21   C20  C18  O19   180.00   0.0  0
 F2C  CONST_20  C23   C24  C25  C20     0.00   0.0  0
 F2C  CONST_21  C23   C22  N21  C20     0.00   0.0  0
 F2C  CONST_22  C24   C25  C20  N21     0.00   0.0  0
 F2C  CONST_23  C24   C23  C22  N21     0.00   0.0  0
 F2C  CONST_24  C25   C20  N21  C22     0.00   0.0  0
 F2C  CONST_25  C25   C24  C23  C22     0.00   0.0  0
 F2C  CONST_26  C7    C3   C2   C1    180.00   0.0  0
 F2C  CONST_27  C7    C3   C4   C5    180.00   0.0  0
 F2C  CONST_28  C18   O19  C15  C13   180.00   0.0  0
 F2C  CONST_29  C17   N16  C15  C13   180.00   0.0  0
 F2C  CONST_30  C26   C22  N21  C20   180.00   0.0  0
 F2C  CONST_31  C26   C22  C23  C24   180.00   0.0  0
 F2C  CONST_32  H5    C5   C6   C1    180.00   0.0  0
 F2C  CONST_33  H6    C6   C1   C2    180.00   0.0  0
 F2C  CONST_34  H4    C4   C3   C2    180.00   0.0  0
 F2C  CONST_35  H1    C1   C2   C3    180.00   0.0  0
 F2C  CONST_36  H2    C2   C3   C4    180.00   0.0  0
 F2C  CONST_37  H17   C17  N16  C15   180.00   0.0  0
 F2C  CONST_38  H25   C25  C20  C18     0.00   0.0  0
 F2C  CONST_39  H24   C24  C25  C20   180.00   0.0  0
 F2C  CONST_40  H23   C23  C22  N21   180.00   0.0  0
 F2C  CONST_41  HO28  O28  C26  C22   180.00   0.0  0
 F2C  Var_01    C8    C7   C3   C2     86.60  30.0  2
 F2C  Var_02    O19   C15  C13  C12  -179.92  30.0  2
 F2C  Var_03    O28   C26  C22  N21    -0.44  30.0  2
 F2C  Var_04    C9    C8   C7   C3   -179.33  30.0  1
 F2C  Var_05    C15   C13  C12  C11   179.74  30.0  3
 F2C  Var_06    C10   C9   C8   C7   -179.94  30.0  3
 F2C  Var_07    C11   C10  C9   C8    179.85  30.0  1
 F2C  Var_08    C12   C11  C10  C9    179.77  30.0  3
 F2C  Var_09    C13   C12  C11  C10  -179.88  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
 F2C  plan-1  C13   0.020
 F2C  plan-1  C15   0.020
 F2C  plan-1  N16   0.020
 F2C  plan-1  C17   0.020
 F2C  plan-1  C18   0.020
 F2C  plan-1  O19   0.020
 F2C  plan-1  C20   0.020
 F2C  plan-1  H17   0.020
 F2C  plan-2  C1    0.020
 F2C  plan-2  C2    0.020
 F2C  plan-2  C3    0.020
 F2C  plan-2  C4    0.020
 F2C  plan-2  C5    0.020
 F2C  plan-2  C6    0.020
 F2C  plan-2  C7    0.020
 F2C  plan-2  H1    0.020
 F2C  plan-2  H2    0.020
 F2C  plan-2  H4    0.020
 F2C  plan-2  H5    0.020
 F2C  plan-2  H6    0.020
 F2C  plan-3  C18   0.020
 F2C  plan-3  C20   0.020
 F2C  plan-3  N21   0.020
 F2C  plan-3  C22   0.020
 F2C  plan-3  C23   0.020
 F2C  plan-3  C24   0.020
 F2C  plan-3  C25   0.020
 F2C  plan-3  C26   0.020
 F2C  plan-3  H23   0.020
 F2C  plan-3  H24   0.020
 F2C  plan-3  H25   0.020
 F2C  plan-4  C12   0.020
 F2C  plan-4  C13   0.020
 F2C  plan-4  O14   0.020
 F2C  plan-4  C15   0.020
 F2C  plan-5  C22   0.020
 F2C  plan-5  C26   0.020
 F2C  plan-5  O27   0.020
 F2C  plan-5  O28   0.020
 F2C  plan-5  HO28  0.020

