# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:27:44 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 6-{2-[3-(biphenyl-4-yl)propanoyl]-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)CCc3ccc(cc3)c4ccccc4
#
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
 F27  F27  '6-{2-[3-(biphenyl-4-yl)propanoyl]-1,3-oxazol-5-yl}pyridine-2-carboxylic acid'  ligand  47  30  .  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_F27
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
 F27  C12   C  CH2    0  -0.565   -0.9312   1.0565  -0.2265
 F27  C13   C  C      0   0.320    0.4395   1.6671  -0.2458
 F27  O14   O  O      0  -0.378    0.6584   2.8520  -0.3467
 F27  C15   C  CR5    0   0.426    1.5665   0.7214  -0.1260
 F27  N16   N  N      0  -0.397    1.5259  -0.5664  -0.0259
 F27  C17   C  CR15   0  -0.203    2.8297  -0.9578   0.0611
 F27  C18   C  CR5    0   0.335    3.6222   0.1502   0.0102
 F27  O19   O  O      0  -0.406    2.8105   1.2157  -0.1105
 F27  C20   C  C      0   0.116    5.0625   0.3409   0.0667
 F27  N21   N  N      0  -0.424    5.7660  -0.7849   0.1552
 F27  C22   C  C      0   0.038    7.0881  -0.7164   0.2163
 F27  C23   C  C1     0  -0.305    7.7601   0.5065   0.1934
 F27  C24   C  C1     0  -0.152    7.0270   1.6762   0.0988
 F27  C25   C  C1     0  -0.306    5.6447   1.6048   0.0325
 F27  C26   C  C      0   0.383    7.8729  -2.0297   0.3103
 F27  O27   O  O      0  -0.586    9.1089  -1.9084   0.4058
 F27  O28   O  OC    -1  -0.582    7.2115  -3.0776   0.2790
 F27  C29   C  CH2    0  -0.511   -2.0573   2.0852  -0.2632
 F27  C30   C  CR6    0   0.113   -3.3964   1.4069  -0.1854
 F27  C31   C  CR16   0  -0.293   -4.0654   1.0007  -1.3369
 F27  C32   C  CR16   0  -0.295   -5.2811   0.3385  -1.2634
 F27  C33   C  CR6    0   0.073   -5.8714   0.0561  -0.0308
 F27  C34   C  CR16   0  -0.295   -5.2013   0.4663   1.1227
 F27  C35   C  CR16   0  -0.292   -3.9863   1.1283   1.0447
 F27  C36   C  CR6    0   0.091   -7.1648  -0.6516   0.0536
 F27  C37   C  CR16   0  -0.313   -8.1686  -0.4292  -0.8913
 F27  C38   C  CR16   0  -0.240   -9.3835  -1.0939  -0.8084
 F27  C39   C  CR16   0  -0.267   -9.6198  -1.9948   0.2219
 F27  C40   C  CR16   0  -0.240   -8.6295  -2.2253   1.1679
 F27  C41   C  CR16   0  -0.314   -7.4145  -1.5615   1.0833
 F27  H12   H  HCH2   0   0.292   -1.0103   0.3677  -1.0743
 F27  H12A  H  HCH2   0   0.288   -1.0138   0.4228   0.6618
 F27  H17   H  HCR5   0   0.283    3.1246  -1.9893   0.1555
 F27  H23   H  H      0   0.264    8.8384   0.5307   0.2460
 F27  H24   H  H      0   0.273    7.5227   2.6378   0.0764
 F27  H25   H  H      0   0.275    5.0463   2.5023  -0.0427
 F27  H29   H  HCH2   0   0.257   -1.9464   2.7814   0.5704
 F27  H29A  H  HCH2   0   0.257   -1.9912   2.6750  -1.1795
 F27  H31   H  HCR6   0   0.249   -3.6295   1.2007  -2.3087
 F27  H32   H  HCR6   0   0.252   -5.7653   0.0249  -2.1800
 F27  H34   H  HCR6   0   0.252   -5.6417   0.2879   2.0959
 F27  H35   H  HCR6   0   0.249   -3.4957   1.4415   1.9589
 F27  H37   H  HCR6   0   0.253   -8.0084   0.2859  -1.6887
 F27  H38   H  HCR6   0   0.257  -10.1511  -0.9000  -1.5465
 F27  H39   H  HCR6   0   0.257  -10.5677  -2.5130   0.2866
 F27  H40   H  HCR6   0   0.257   -8.7989  -2.9298   1.9720
 F27  H41   H  HCR6   0   0.254   -6.6452  -1.7684   1.8171

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
 F27  C12  C29   single    1.526  0.020  1.526
 F27  C12  C13   single    1.501  0.020  1.501
 F27  C12  H12   single    0.970  0.020  1.090
 F27  C12  H12A  single    0.970  0.020  1.090
 F27  C13  C15   single    1.476  0.020  1.476
 F27  C13  O14   double    1.209  0.020  1.209
 F27  C15  O19   aromatic  1.339  0.020  1.339
 F27  N16  C15   aromatic  1.292  0.020  1.292
 F27  N16  C17   aromatic  1.364  0.020  1.364
 F27  C17  C18   aromatic  1.363  0.020  1.363
 F27  C17  H17   single    0.930  0.020  1.080
 F27  C18  C20   single    1.454  0.020  1.454
 F27  O19  C18   aromatic  1.345  0.020  1.345
 F27  C20  N21   aromatic  1.330  0.020  1.330
 F27  C20  C25   aromatic  1.392  0.020  1.392
 F27  N21  C22   aromatic  1.325  0.020  1.325
 F27  C22  C26   single    1.533  0.020  1.533
 F27  C22  C23   aromatic  1.395  0.020  1.395
 F27  C23  H23   single    0.930  0.020  1.080
 F27  C24  C23   aromatic  1.384  0.020  1.384
 F27  C24  H24   single    0.930  0.020  1.080
 F27  C25  C24   aromatic  1.386  0.020  1.386
 F27  C25  H25   single    0.930  0.020  1.080
 F27  C26  O28   deloc     1.240  0.020  1.240
 F27  O27  C26   deloc     1.246  0.020  1.246
 F27  C29  C30   single    1.503  0.020  1.503
 F27  C29  H29   single    0.970  0.020  1.090
 F27  C29  H29A  single    0.970  0.020  1.090
 F27  C30  C35   aromatic  1.392  0.020  1.392
 F27  C31  C30   aromatic  1.392  0.020  1.392
 F27  C31  C32   aromatic  1.386  0.020  1.386
 F27  C31  H31   single    0.930  0.020  1.080
 F27  C32  C33   aromatic  1.395  0.020  1.395
 F27  C32  H32   single    0.930  0.020  1.080
 F27  C33  C34   aromatic  1.396  0.020  1.396
 F27  C33  C36   single    1.477  0.020  1.477
 F27  C34  H34   single    0.930  0.020  1.080
 F27  C35  C34   aromatic  1.386  0.020  1.386
 F27  C35  H35   single    0.930  0.020  1.080
 F27  C36  C41   aromatic  1.397  0.020  1.397
 F27  C37  C36   aromatic  1.396  0.020  1.396
 F27  C37  C38   aromatic  1.387  0.020  1.387
 F27  C37  H37   single    0.930  0.020  1.080
 F27  C38  C39   aromatic  1.389  0.020  1.389
 F27  C38  H38   single    0.930  0.020  1.080
 F27  C39  C40   aromatic  1.389  0.020  1.389
 F27  C39  H39   single    0.930  0.020  1.080
 F27  C40  H40   single    0.930  0.020  1.080
 F27  C41  C40   aromatic  1.387  0.020  1.387
 F27  C41  H41   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
 F27  H12A  C12  H12  105.00  3.000
 F27  H12A  C12  C29  110.75  3.000
 F27  H12   C12  C29  110.62  3.000
 F27  H12A  C12  C13  108.36  3.000
 F27  H12   C12  C13  108.18  3.000
 F27  C29   C12  C13  113.55  3.000
 F27  C15   C13  O14  119.76  3.000
 F27  O14   C13  C12  124.41  3.000
 F27  C15   C13  C12  115.83  3.000
 F27  O19   C15  N16  113.35  3.000
 F27  N16   C15  C13  128.37  3.000
 F27  O19   C15  C13  118.28  3.000
 F27  C17   N16  C15  105.12  3.000
 F27  H17   C17  C18  128.51  3.000
 F27  H17   C17  N16  122.83  3.000
 F27  C18   C17  N16  108.67  3.000
 F27  C20   C18  O19  119.83  3.000
 F27  O19   C18  C17  107.24  3.000
 F27  C20   C18  C17  132.92  3.000
 F27  C18   O19  C15  105.62  3.000
 F27  C25   C20  N21  123.29  3.000
 F27  C25   C20  C18  122.17  3.000
 F27  N21   C20  C18  114.55  3.000
 F27  C22   N21  C20  119.13  3.000
 F27  C26   C22  C23  120.35  3.000
 F27  C23   C22  N21  121.66  3.000
 F27  C26   C22  N21  117.99  3.000
 F27  H23   C23  C24  120.89  3.000
 F27  C24   C23  C22  119.13  3.000
 F27  H23   C23  C22  119.98  3.000
 F27  H24   C24  C25  120.12  3.000
 F27  C25   C24  C23  119.23  3.000
 F27  H24   C24  C23  120.66  3.000
 F27  H25   C25  C24  120.83  3.000
 F27  H25   C25  C20  121.60  3.000
 F27  C24   C25  C20  117.56  3.000
 F27  O28   C26  O27  127.86  3.000
 F27  O27   C26  C22  115.42  3.000
 F27  O28   C26  C22  116.71  3.000
 F27  H29A  C29  H29  106.87  3.000
 F27  H29A  C29  C30  109.95  3.000
 F27  H29   C29  C30  109.80  3.000
 F27  H29A  C29  C12  109.86  3.000
 F27  H29   C29  C12  109.68  3.000
 F27  C30   C29  C12  110.61  3.000
 F27  C35   C30  C31  117.95  3.000
 F27  C31   C30  C29  121.13  3.000
 F27  C35   C30  C29  120.89  3.000
 F27  H31   C31  C32  119.24  3.000
 F27  H31   C31  C30  119.64  3.000
 F27  C32   C31  C30  121.12  3.000
 F27  H32   C32  C33  119.99  3.000
 F27  H32   C32  C31  119.05  3.000
 F27  C33   C32  C31  120.96  3.000
 F27  C36   C33  C34  120.94  3.000
 F27  C36   C33  C32  121.20  3.000
 F27  C34   C33  C32  117.87  3.000
 F27  H34   C34  C35  119.06  3.000
 F27  C35   C34  C33  120.99  3.000
 F27  H34   C34  C33  119.94  3.000
 F27  H35   C35  C34  119.17  3.000
 F27  H35   C35  C30  119.71  3.000
 F27  C34   C35  C30  121.11  3.000
 F27  C41   C36  C37  118.31  3.000
 F27  C37   C36  C33  120.97  3.000
 F27  C41   C36  C33  120.73  3.000
 F27  H37   C37  C38  119.34  3.000
 F27  H37   C37  C36  119.80  3.000
 F27  C38   C37  C36  120.84  3.000
 F27  H38   C38  C39  120.09  3.000
 F27  H38   C38  C37  119.63  3.000
 F27  C39   C38  C37  120.27  3.000
 F27  H39   C39  C40  120.29  3.000
 F27  H39   C39  C38  120.26  3.000
 F27  C40   C39  C38  119.45  3.000
 F27  H40   C40  C41  119.60  3.000
 F27  C41   C40  C39  120.24  3.000
 F27  H40   C40  C39  120.16  3.000
 F27  H41   C41  C40  119.30  3.000
 F27  H41   C41  C36  119.80  3.000
 F27  C40   C41  C36  120.89  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
 F27  CONST_01  C17  C18  O19  C15     0.00   0.0  0
 F27  CONST_02  C20  C18  O19  C15   180.00   0.0  0
 F27  CONST_03  C18  C17  N16  C15     0.00   0.0  0
 F27  CONST_04  C18  O19  C15  N16     0.00   0.0  0
 F27  CONST_05  C20  C18  C17  N16   180.00   0.0  0
 F27  CONST_06  O19  C18  C17  N16     0.00   0.0  0
 F27  CONST_07  O19  C15  N16  C17     0.00   0.0  0
 F27  CONST_08  N21  C20  C18  C17     0.00   0.0  0
 F27  CONST_09  C25  C20  C18  C17   180.00   0.0  0
 F27  CONST_10  C22  N21  C20  C18   180.00   0.0  0
 F27  CONST_11  C24  C25  C20  C18   180.00   0.0  0
 F27  CONST_12  N21  C20  C18  O19   180.00   0.0  0
 F27  CONST_13  C25  C20  C18  O19     0.00   0.0  0
 F27  CONST_14  C23  C22  N21  C20     0.00   0.0  0
 F27  CONST_15  C23  C24  C25  C20     0.00   0.0  0
 F27  CONST_16  C24  C25  C20  N21     0.00   0.0  0
 F27  CONST_17  C24  C23  C22  N21     0.00   0.0  0
 F27  CONST_18  C25  C20  N21  C22     0.00   0.0  0
 F27  CONST_19  C25  C24  C23  C22     0.00   0.0  0
 F27  CONST_20  C33  C34  C35  C30     0.00   0.0  0
 F27  CONST_21  C33  C32  C31  C30     0.00   0.0  0
 F27  CONST_22  C34  C35  C30  C31     0.00   0.0  0
 F27  CONST_23  C34  C33  C32  C31     0.00   0.0  0
 F27  CONST_24  C36  C33  C32  C31   180.00   0.0  0
 F27  CONST_25  C35  C30  C31  C32     0.00   0.0  0
 F27  CONST_26  C35  C34  C33  C32     0.00   0.0  0
 F27  CONST_29  C40  C41  C36  C33   180.00   0.0  0
 F27  CONST_30  C38  C37  C36  C33   180.00   0.0  0
 F27  CONST_33  C36  C33  C34  C35   180.00   0.0  0
 F27  CONST_34  C39  C40  C41  C36     0.00   0.0  0
 F27  CONST_35  C39  C38  C37  C36     0.00   0.0  0
 F27  CONST_36  C40  C41  C36  C37     0.00   0.0  0
 F27  CONST_37  C40  C39  C38  C37     0.00   0.0  0
 F27  CONST_38  C41  C36  C37  C38     0.00   0.0  0
 F27  CONST_39  C41  C40  C39  C38     0.00   0.0  0
 F27  CONST_40  C18  O19  C15  C13   180.00   0.0  0
 F27  CONST_41  C17  N16  C15  C13   180.00   0.0  0
 F27  CONST_42  C26  C22  N21  C20   180.00   0.0  0
 F27  CONST_43  C26  C22  C23  C24   180.00   0.0  0
 F27  CONST_44  C34  C35  C30  C29   180.00   0.0  0
 F27  CONST_45  C32  C31  C30  C29   180.00   0.0  0
 F27  CONST_46  H17  C17  N16  C15   180.00   0.0  0
 F27  CONST_47  H25  C25  C20  C18     0.00   0.0  0
 F27  CONST_48  H24  C24  C25  C20   180.00   0.0  0
 F27  CONST_49  H23  C23  C22  N21   180.00   0.0  0
 F27  CONST_50  H34  C34  C35  C30   180.00   0.0  0
 F27  CONST_51  H32  C32  C31  C30   180.00   0.0  0
 F27  CONST_52  H35  C35  C30  C31   180.00   0.0  0
 F27  CONST_53  H31  C31  C32  C33   180.00   0.0  0
 F27  CONST_54  H41  C41  C36  C33     0.00   0.0  0
 F27  CONST_55  H37  C37  C36  C33     0.00   0.0  0
 F27  CONST_56  H40  C40  C41  C36   180.00   0.0  0
 F27  CONST_57  H38  C38  C37  C36   180.00   0.0  0
 F27  CONST_58  H39  C39  C38  C37   180.00   0.0  0
 F27  Var_01    C35  C30  C29  C12    88.28  30.0  2
 F27  Var_02    O19  C15  C13  C12  -178.67  30.0  2
 F27  Var_03    O28  C26  C22  N21     2.27  30.0  2
 F27  Var_04    C30  C29  C12  C13  -177.71  30.0  3
 F27  Var_05    C29  C12  C13  C15   176.29  30.0  1

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
 F27  plan-1  C13  0.020
 F27  plan-1  C15  0.020
 F27  plan-1  N16  0.020
 F27  plan-1  C17  0.020
 F27  plan-1  C18  0.020
 F27  plan-1  O19  0.020
 F27  plan-1  C20  0.020
 F27  plan-1  H17  0.020
 F27  plan-2  C18  0.020
 F27  plan-2  C20  0.020
 F27  plan-2  N21  0.020
 F27  plan-2  C22  0.020
 F27  plan-2  C23  0.020
 F27  plan-2  C24  0.020
 F27  plan-2  C25  0.020
 F27  plan-2  C26  0.020
 F27  plan-2  H23  0.020
 F27  plan-2  H24  0.020
 F27  plan-2  H25  0.020
 F27  plan-3  C29  0.020
 F27  plan-3  C30  0.020
 F27  plan-3  C31  0.020
 F27  plan-3  C32  0.020
 F27  plan-3  C33  0.020
 F27  plan-3  C34  0.020
 F27  plan-3  C35  0.020
 F27  plan-3  C36  0.020
 F27  plan-3  H31  0.020
 F27  plan-3  H32  0.020
 F27  plan-3  H34  0.020
 F27  plan-3  H35  0.020
 F27  plan-4  C33  0.020
 F27  plan-4  C36  0.020
 F27  plan-4  C37  0.020
 F27  plan-4  C38  0.020
 F27  plan-4  C39  0.020
 F27  plan-4  C40  0.020
 F27  plan-4  C41  0.020
 F27  plan-4  H37  0.020
 F27  plan-4  H38  0.020
 F27  plan-4  H39  0.020
 F27  plan-4  H40  0.020
 F27  plan-4  H41  0.020
 F27  plan-5  C12  0.020
 F27  plan-5  C13  0.020
 F27  plan-5  O14  0.020
 F27  plan-5  C15  0.020
 F27  plan-6  C22  0.020
 F27  plan-6  C26  0.020
 F27  plan-6  O27  0.020
 F27  plan-6  O28  0.020

