# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:29:27 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 2-{[3-fluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=C(CCC1)C(=O)Nc2ccc(cc2F)c3cccc(OC(F)(F)F)c3
#
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
 3FT  3FT  '2-{[3-fluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid'  ligand  43  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3FT
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
 3FT  C1    C  CR16   0  -0.239  35.5896  47.4652  40.6194
 3FT  C2    C  CR16   0  -0.311  35.0971  48.2532  41.6499
 3FT  C3    C  CR6    0   0.337  35.5416  47.9981  42.9366
 3FT  O4    O  O2     0  -0.525  35.1130  48.8221  43.9732
 3FT  C5    C  CT     0   1.073  34.0224  48.4515  44.6542
 3FT  F6    F  F      0  -0.299  34.1740  47.2805  45.2763
 3FT  F7    F  F      0  -0.277  33.7835  49.3792  45.5676
 3FT  F8    F  F      0  -0.299  32.9427  48.3377  43.8784
 3FT  C9    C  CR16   0  -0.370  36.4515  46.9958  43.2142
 3FT  C10   C  CR6    0   0.101  36.9405  46.2004  42.1773
 3FT  C11   C  CR6    0   0.091  37.9005  45.1192  42.4628
 3FT  C12   C  CR16   0  -0.307  36.4960  46.4485  40.8779
 3FT  C13   C  CR16   0  -0.472  38.9268  44.8177  41.5679
 3FT  C14   C  CR6    0   0.488  39.8140  43.8091  41.8596
 3FT  F15   F  F      0  -0.311  40.8059  43.5628  40.9879
 3FT  C16   C  CR6    0   0.194  39.7469  43.0353  43.0217
 3FT  N17   N  NH1    0  -0.788  40.6819  42.0235  43.1927
 3FT  C18   C  CR16   0  -0.290  38.7071  43.3419  43.9046
 3FT  C19   C  CR16   0  -0.314  37.8121  44.3627  43.6286
 3FT  C20   C  C      0   0.494  41.0437  41.4662  44.3706
 3FT  C21   C  CR5    0  -0.064  42.0813  40.4000  44.3268
 3FT  O22   O  O      0  -0.480  40.5927  41.8084  45.4578
 3FT  C23   C  CR5    0  -0.092  42.5528  39.6306  43.3257
 3FT  C24   C  CH2    0  -0.468  43.5244  38.6096  43.8611
 3FT  C25   C  CH2    0  -0.465  43.8807  39.1385  45.2503
 3FT  C26   C  CH2    0  -0.462  42.6740  39.9870  45.6539
 3FT  C27   C  C      0   0.410  42.2089  39.5813  41.8551
 3FT  O28   O  O      0  -0.590  41.7748  40.6268  41.3038
 3FT  O29   O  OC    -1  -0.555  42.4069  38.4984  41.2911
 3FT  H1    H  HCR6   0   0.272  35.2546  47.6412  39.6062
 3FT  H2    H  HCR6   0   0.282  34.3992  49.0560  41.4531
 3FT  H9    H  HCR6   0   0.279  36.8068  46.8566  44.2274
 3FT  H12   H  HCR6   0   0.264  36.8468  45.8318  40.0602
 3FT  H13   H  HCR6   0   0.277  39.0618  45.3848  40.6555
 3FT  H17   H  HNH1   0   0.451  41.1509  41.6134  42.3444
 3FT  H18   H  HCR6   0   0.281  38.5850  42.7728  44.8110
 3FT  H19   H  HCR6   0   0.257  37.0120  44.5462  44.3342
 3FT  H241  H  HCH2   0   0.241  44.3939  38.4821  43.2146
 3FT  H242  H  HCH2   0   0.241  43.0334  37.6319  43.9123
 3FT  H251  H  HCH2   0   0.232  44.7670  39.7732  45.1841
 3FT  H252  H  HCH2   0   0.233  44.1004  38.3462  45.9657
 3FT  H261  H  HCH2   0   0.239  41.9444  39.4028  46.2247
 3FT  H262  H  HCH2   0   0.240  42.9463  40.8385  46.2791

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
 3FT  C1   C2    aromatic  1.388  0.020  1.388
 3FT  C1   C12   aromatic  1.386  0.020  1.386
 3FT  C1   H1    single    0.930  0.020  1.080
 3FT  C2   C3    aromatic  1.385  0.020  1.385
 3FT  C2   H2    single    0.930  0.020  1.080
 3FT  C3   O4    single    1.392  0.020  1.392
 3FT  C3   C9    aromatic  1.382  0.020  1.382
 3FT  O4   C5    single    1.338  0.020  1.338
 3FT  C5   F6    single    1.335  0.020  1.335
 3FT  C5   F7    single    1.324  0.020  1.324
 3FT  C5   F8    single    1.334  0.020  1.334
 3FT  C9   C10   aromatic  1.395  0.020  1.395
 3FT  C9   H9    single    0.930  0.020  1.080
 3FT  C10  C11   single    1.474  0.020  1.474
 3FT  C10  C12   aromatic  1.396  0.020  1.396
 3FT  C11  C13   aromatic  1.395  0.020  1.395
 3FT  C11  C19   aromatic  1.393  0.020  1.393
 3FT  C12  H12   single    0.930  0.020  1.080
 3FT  C13  C14   aromatic  1.375  0.020  1.375
 3FT  C13  H13   single    0.930  0.020  1.080
 3FT  C14  F15   single    1.343  0.020  1.343
 3FT  C14  C16   aromatic  1.398  0.020  1.398
 3FT  C16  N17   single    1.388  0.020  1.388
 3FT  C16  C18   aromatic  1.398  0.020  1.398
 3FT  N17  C20   single    1.352  0.020  1.352
 3FT  N17  H17   single    0.860  0.020  1.020
 3FT  C18  C19   aromatic  1.385  0.020  1.385
 3FT  C18  H18   single    0.930  0.020  1.080
 3FT  C19  H19   single    0.930  0.020  1.080
 3FT  C20  C21   single    1.488  0.020  1.488
 3FT  C20  O22   double    1.226  0.020  1.226
 3FT  C21  C23   double    1.348  0.020  1.348
 3FT  C21  C26   single    1.511  0.020  1.511
 3FT  C23  C24   single    1.508  0.020  1.508
 3FT  C23  C27   single    1.511  0.020  1.511
 3FT  C24  C25   single    1.529  0.020  1.529
 3FT  C24  H241  single    0.970  0.020  1.090
 3FT  C24  H242  single    0.970  0.020  1.090
 3FT  C25  C26   single    1.529  0.020  1.529
 3FT  C25  H251  single    0.970  0.020  1.090
 3FT  C25  H252  single    0.970  0.020  1.090
 3FT  C26  H261  single    0.970  0.020  1.090
 3FT  C26  H262  single    0.970  0.020  1.090
 3FT  C27  O28   deloc     1.259  0.020  1.259
 3FT  C27  O29   deloc     1.237  0.020  1.237

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
 3FT  H1    C1   C12   119.77  3.000
 3FT  H1    C1   C2    119.56  3.000
 3FT  C12   C1   C2    120.67  3.000
 3FT  H2    C2   C3    120.85  3.000
 3FT  H2    C2   C1    121.01  3.000
 3FT  C3    C2   C1    118.13  3.000
 3FT  C9    C3   O4    118.85  3.000
 3FT  C9    C3   C2    122.11  3.000
 3FT  O4    C3   C2    118.95  3.000
 3FT  C5    O4   C3    117.78  3.000
 3FT  F8    C5   F7    108.36  3.000
 3FT  F8    C5   F6    106.74  3.000
 3FT  F7    C5   F6    108.29  3.000
 3FT  F8    C5   O4    112.78  3.000
 3FT  F7    C5   O4    107.71  3.000
 3FT  F6    C5   O4    112.81  3.000
 3FT  H9    C9   C10   120.48  3.000
 3FT  H9    C9   C3    119.82  3.000
 3FT  C10   C9   C3    119.66  3.000
 3FT  C12   C10  C11   121.21  3.000
 3FT  C12   C10  C9    118.62  3.000
 3FT  C11   C10  C9    120.16  3.000
 3FT  C19   C11  C13   117.80  3.000
 3FT  C19   C11  C10   121.29  3.000
 3FT  C13   C11  C10   120.91  3.000
 3FT  H12   C12  C10   119.92  3.000
 3FT  H12   C12  C1    119.26  3.000
 3FT  C10   C12  C1    120.81  3.000
 3FT  H13   C13  C14   118.86  3.000
 3FT  H13   C13  C11   121.28  3.000
 3FT  C14   C13  C11   119.83  3.000
 3FT  C16   C14  F15   118.26  3.000
 3FT  C16   C14  C13   123.48  3.000
 3FT  F15   C14  C13   118.26  3.000
 3FT  C18   C16  N17   125.65  3.000
 3FT  C18   C16  C14   116.06  3.000
 3FT  N17   C16  C14   118.27  3.000
 3FT  H17   N17  C20   114.97  3.000
 3FT  H17   N17  C16   119.00  3.000
 3FT  C20   N17  C16   126.00  3.000
 3FT  H18   C18  C19   118.93  3.000
 3FT  H18   C18  C16   119.99  3.000
 3FT  C19   C18  C16   121.07  3.000
 3FT  H19   C19  C18   118.20  3.000
 3FT  H19   C19  C11   120.03  3.000
 3FT  C18   C19  C11   121.75  3.000
 3FT  O22   C20  C21   118.86  3.000
 3FT  O22   C20  N17   123.99  3.000
 3FT  C21   C20  N17   117.13  3.000
 3FT  C26   C21  C23   111.05  3.000
 3FT  C26   C21  C20   116.32  3.000
 3FT  C23   C21  C20   132.43  3.000
 3FT  C27   C23  C24   118.04  3.000
 3FT  C27   C23  C21   131.44  3.000
 3FT  C24   C23  C21   110.38  3.000
 3FT  H242  C24  H241  106.30  3.000
 3FT  H242  C24  C25   111.77  3.000
 3FT  H241  C24  C25   113.15  3.000
 3FT  H242  C24  C23   109.40  3.000
 3FT  H241  C24  C23   112.48  3.000
 3FT  C25   C24  C23   103.80  3.000
 3FT  H252  C25  H251  107.38  3.000
 3FT  H252  C25  C26   112.90  3.000
 3FT  H251  C25  C26   109.51  3.000
 3FT  H252  C25  C24   113.08  3.000
 3FT  H251  C25  C24   109.59  3.000
 3FT  C26   C25  C24   104.35  3.000
 3FT  H262  C26  H261  106.49  3.000
 3FT  H262  C26  C25   112.79  3.000
 3FT  H261  C26  C25   111.55  3.000
 3FT  H262  C26  C21   112.83  3.000
 3FT  H261  C26  C21   110.01  3.000
 3FT  C25   C26  C21   103.26  3.000
 3FT  O29   C27  O28   125.62  3.000
 3FT  O29   C27  C23   115.84  3.000
 3FT  O28   C27  C23   118.52  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
 3FT  CONST_01  C9   C3   C2   C1     0.00   0.0  0
 3FT  CONST_02  C9   C10  C12  C1     0.00   0.0  0
 3FT  CONST_03  C11  C10  C12  C1   180.00   0.0  0
 3FT  CONST_04  C10  C12  C1   C2     0.00   0.0  0
 3FT  CONST_05  C10  C9   C3   C2     0.00   0.0  0
 3FT  CONST_06  C12  C1   C2   C3     0.00   0.0  0
 3FT  CONST_07  C11  C10  C9   C3   180.00   0.0  0
 3FT  CONST_08  C12  C10  C9   C3     0.00   0.0  0
 3FT  CONST_11  C14  C13  C11  C10  180.00   0.0  0
 3FT  CONST_12  C18  C19  C11  C10  180.00   0.0  0
 3FT  CONST_13  C16  C14  C13  C11    0.00   0.0  0
 3FT  CONST_14  C16  C18  C19  C11    0.00   0.0  0
 3FT  CONST_17  C18  C19  C11  C13    0.00   0.0  0
 3FT  CONST_18  C18  C16  C14  C13    0.00   0.0  0
 3FT  CONST_19  C19  C11  C13  C14    0.00   0.0  0
 3FT  CONST_20  C19  C18  C16  C14    0.00   0.0  0
 3FT  CONST_21  O4   C3   C2   C1   180.00   0.0  0
 3FT  CONST_22  C10  C9   C3   O4   180.00   0.0  0
 3FT  CONST_23  F15  C14  C13  C11  180.00   0.0  0
 3FT  CONST_24  N17  C16  C14  C13  180.00   0.0  0
 3FT  CONST_25  C18  C16  C14  F15  180.00   0.0  0
 3FT  CONST_26  C19  C18  C16  N17  180.00   0.0  0
 3FT  CONST_27  H12  C12  C1   C2   180.00   0.0  0
 3FT  CONST_28  H9   C9   C3   C2   180.00   0.0  0
 3FT  CONST_29  H1   C1   C2   C3   180.00   0.0  0
 3FT  CONST_30  H2   C2   C3   C9   180.00   0.0  0
 3FT  CONST_31  H13  C13  C11  C10    0.00   0.0  0
 3FT  CONST_32  H19  C19  C11  C10    0.00   0.0  0
 3FT  CONST_33  H18  C18  C19  C11  180.00   0.0  0
 3FT  CONST_34  C21  C20  N17  C16  180.00   0.0  0
 3FT  CONST_38  O22  C20  N17  C16    0.00   0.0  0
 3FT  Var_01    C25  C24  C23  C21  -16.21  30.0  1
 3FT  Var_02    C24  C25  C26  C21  -25.38  30.0  1
 3FT  Var_03    C25  C26  C21  C23   16.47  30.0  1
 3FT  Var_04    C26  C25  C24  C23   25.44  30.0  1
 3FT  Var_05    C26  C21  C23  C24   -0.19  30.0  1
 3FT  Var_06    C9   C3   O4   C5   -90.64  30.0  2
 3FT  Var_07    C23  C21  C20  N17  -17.68  30.0  2
 3FT  Var_08    O28  C27  C23  C21   27.27  30.0  2
 3FT  Var_09    F6   C5   O4   C3    61.59  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
 3FT  plan-1  C1   0.020
 3FT  plan-1  C2   0.020
 3FT  plan-1  C3   0.020
 3FT  plan-1  O4   0.020
 3FT  plan-1  C9   0.020
 3FT  plan-1  C10  0.020
 3FT  plan-1  C11  0.020
 3FT  plan-1  C12  0.020
 3FT  plan-1  H1   0.020
 3FT  plan-1  H2   0.020
 3FT  plan-1  H9   0.020
 3FT  plan-1  H12  0.020
 3FT  plan-2  C10  0.020
 3FT  plan-2  C11  0.020
 3FT  plan-2  C13  0.020
 3FT  plan-2  C14  0.020
 3FT  plan-2  F15  0.020
 3FT  plan-2  C16  0.020
 3FT  plan-2  N17  0.020
 3FT  plan-2  C18  0.020
 3FT  plan-2  C19  0.020
 3FT  plan-2  H13  0.020
 3FT  plan-2  H18  0.020
 3FT  plan-2  H19  0.020
 3FT  plan-3  C16  0.020
 3FT  plan-3  N17  0.020
 3FT  plan-3  C20  0.020
 3FT  plan-3  C21  0.020
 3FT  plan-3  O22  0.020
 3FT  plan-3  H17  0.020
 3FT  plan-4  C23  0.020
 3FT  plan-4  C27  0.020
 3FT  plan-4  O28  0.020
 3FT  plan-4  O29  0.020

