# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 05:42:12 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (3S)-3-({[1-(2-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1[C@H](CC(O)=O)NC(=O)C2=CC(=O)N(N2)c3ccccc3F
#
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
 S61  S61  '(3S)-3-({[1-(2-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid'  ligand  45  28  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S61
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
 S61  C26   C  CH3    0  -0.756   4.7528   0.7749   2.1866
 S61  C25   C  CR6    0   0.060   4.4442   1.4359   0.8724
 S61  C24   C  CR16   0  -0.298   5.0139   2.6717   0.5721
 S61  C23   C  CR16   0  -0.258   4.7455   3.3244  -0.6226
 S61  C22   C  CR16   0  -0.260   3.8920   2.7372  -1.5447
 S61  C21   C  CR16   0  -0.300   3.3193   1.5064  -1.2583
 S61  C20   C  CR6    0   0.125   3.5813   0.8475  -0.0608
 S61  C16   C  CH1    0  -0.139   2.9921  -0.5249   0.1924
 S61  C17   C  CH2    0  -0.611   3.8369  -1.6088  -0.4656
 S61  C18   C  C      0   0.418   3.4613  -3.0518  -0.0669
 S61  O27   O  O      0  -0.596   2.9086  -3.2113   1.0373
 S61  O19   O  OC    -1  -0.615   3.7833  -3.9400  -0.8795
 S61  N15   N  NH1    0  -0.656   1.6313  -0.6266  -0.3018
 S61  C14   C  C      0   0.531   0.6067  -0.0368   0.3133
 S61  O28   O  O      0  -0.473   0.7015   0.6317   1.3314
 S61  C10   C  CR5    0   0.387  -0.7236  -0.2260  -0.3292
 S61  N9    N  NR15   0  -0.484  -1.7977   0.3129   0.2907
 S61  C11   C  CR15   0  -0.631  -1.1036  -0.8432  -1.4788
 S61  C12   C  CR5    0   0.563  -2.5217  -0.6253  -1.6383
 S61  O13   O  O      0  -0.505  -3.3187  -1.0128  -2.4814
 S61  N7    N  NR5    0  -0.439  -2.8657   0.1604  -0.5497
 S61  C5    C  CR6    0   0.129  -4.1744   0.4280  -0.1117
 S61  C4    C  CR16   0  -0.266  -4.9340   1.4098  -0.7327
 S61  C3    C  CR16   0  -0.270  -6.2357   1.6489  -0.3194
 S61  C2    C  CR16   0  -0.231  -6.7752   0.9124   0.7267
 S61  C1    C  CR16   0  -0.417  -6.0274  -0.0729   1.3577
 S61  C6    C  CR6    0   0.558  -4.7406  -0.3095   0.9205
 S61  F8    F  F      0  -0.295  -4.0138  -1.2727   1.4928
 S61  H261  H  HCH3   0   0.249   3.8533   0.6627   2.7956
 S61  H262  H  HCH3   0   0.244   5.1806  -0.2215   2.0610
 S61  H263  H  HCH3   0   0.253   5.4643   1.3667   2.7607
 S61  H24   H  HCR6   0   0.244   5.6788   3.1337   1.2925
 S61  H23   H  HCR6   0   0.250   5.1986   4.2855  -0.8289
 S61  H22   H  HCR6   0   0.250   3.6718   3.2312  -2.4824
 S61  H21   H  HCR6   0   0.239   2.6512   1.0536  -1.9814
 S61  H16   H  HCH1   0   0.259   2.9654  -0.7215   1.2644
 S61  H171  H  HCH2   0   0.233   3.8107  -1.4914  -1.5537
 S61  H172  H  HCH2   0   0.262   4.8818  -1.4464  -0.1809
 S61  H15   H  HNH1   0   0.412   1.4666  -1.1735  -1.1320
 S61  H9    H  HNR5   0   0.427  -1.7378   1.1758   0.8172
 S61  H11   H  HCR5   0   0.288  -0.4952  -1.4199  -2.1562
 S61  H4    H  HCR6   0   0.285  -4.4939   1.9842  -1.5370
 S61  H3    H  HCR6   0   0.272  -6.8246   2.4125  -0.8080
 S61  H2    H  HCR6   0   0.278  -7.7877   1.1004   1.0571
 S61  H1    H  HCR6   0   0.290  -6.4409  -0.6582   2.1683

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
 S61  C26  C25   single    1.503  0.020  1.503
 S61  C25  C24   aromatic  1.394  0.020  1.394
 S61  C25  C20   aromatic  1.401  0.020  1.401
 S61  C24  C23   aromatic  1.388  0.020  1.388
 S61  C23  C22   aromatic  1.387  0.020  1.387
 S61  C22  C21   aromatic  1.387  0.020  1.387
 S61  C21  C20   aromatic  1.392  0.020  1.392
 S61  C20  C16   single    1.515  0.020  1.515
 S61  C16  C17   single    1.524  0.020  1.524
 S61  C16  N15   single    1.451  0.020  1.451
 S61  C17  C18   single    1.544  0.020  1.544
 S61  C18  O27   deloc     1.245  0.020  1.245
 S61  C18  O19   deloc     1.246  0.020  1.246
 S61  N15  C14   single    1.333  0.020  1.333
 S61  C14  O28   double    1.222  0.020  1.222
 S61  C14  C10   single    1.489  0.020  1.489
 S61  C10  N9    single    1.352  0.020  1.352
 S61  C10  C11   double    1.359  0.020  1.359
 S61  N9   N7    single    1.367  0.020  1.367
 S61  C11  C12   single    1.444  0.020  1.444
 S61  C12  O13   double    1.223  0.020  1.223
 S61  C12  N7    single    1.386  0.020  1.386
 S61  N7   C5    single    1.406  0.020  1.406
 S61  C5   C4    aromatic  1.388  0.020  1.388
 S61  C5   C6    aromatic  1.389  0.020  1.389
 S61  C4   C3    aromatic  1.387  0.020  1.387
 S61  C3   C2    aromatic  1.388  0.020  1.388
 S61  C2   C1    aromatic  1.389  0.020  1.389
 S61  C1   C6    aromatic  1.380  0.020  1.380
 S61  C6   F8    single    1.335  0.020  1.335
 S61  C26  H261  single    0.970  0.020  1.090
 S61  C26  H262  single    0.970  0.020  1.090
 S61  C26  H263  single    0.970  0.020  1.090
 S61  C24  H24   single    0.930  0.020  1.080
 S61  C23  H23   single    0.930  0.020  1.080
 S61  C22  H22   single    0.930  0.020  1.080
 S61  C21  H21   single    0.930  0.020  1.080
 S61  C16  H16   single    0.970  0.020  1.090
 S61  C17  H171  single    0.970  0.020  1.090
 S61  C17  H172  single    0.970  0.020  1.090
 S61  N15  H15   single    0.860  0.020  1.020
 S61  N9   H9    single    0.890  0.020  1.040
 S61  C11  H11   single    0.930  0.020  1.080
 S61  C4   H4    single    0.930  0.020  1.080
 S61  C3   H3    single    0.930  0.020  1.080
 S61  C2   H2    single    0.930  0.020  1.080
 S61  C1   H1    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
 S61  H263  C26  H262  107.49  3.000
 S61  H263  C26  H261  107.46  3.000
 S61  H262  C26  H261  107.05  3.000
 S61  H263  C26  C25   110.86  3.000
 S61  H262  C26  C25   112.41  3.000
 S61  H261  C26  C25   111.33  3.000
 S61  C20   C25  C24   118.74  3.000
 S61  C20   C25  C26   121.62  3.000
 S61  C24   C25  C26   119.63  3.000
 S61  H24   C24  C23   119.37  3.000
 S61  H24   C24  C25   119.05  3.000
 S61  C23   C24  C25   121.58  3.000
 S61  H23   C23  C22   120.45  3.000
 S61  H23   C23  C24   120.05  3.000
 S61  C22   C23  C24   119.49  3.000
 S61  H22   C22  C21   119.99  3.000
 S61  H22   C22  C23   120.52  3.000
 S61  C21   C22  C23   119.50  3.000
 S61  H21   C21  C20   119.50  3.000
 S61  H21   C21  C22   119.17  3.000
 S61  C20   C21  C22   121.33  3.000
 S61  C16   C20  C21   119.97  3.000
 S61  C16   C20  C25   120.59  3.000
 S61  C21   C20  C25   119.36  3.000
 S61  H16   C16  N15   107.41  3.000
 S61  H16   C16  C17   108.06  3.000
 S61  N15   C16  C17   108.84  3.000
 S61  H16   C16  C20   109.72  3.000
 S61  N15   C16  C20   111.79  3.000
 S61  C17   C16  C20   110.90  3.000
 S61  H172  C17  H171  105.38  3.000
 S61  H172  C17  C18   107.68  3.000
 S61  H171  C17  C18   110.56  3.000
 S61  H172  C17  C16   108.14  3.000
 S61  H171  C17  C16   109.86  3.000
 S61  C18   C17  C16   114.75  3.000
 S61  O19   C18  O27   127.00  3.000
 S61  O19   C18  C17   115.79  3.000
 S61  O27   C18  C17   117.18  3.000
 S61  H15   N15  C14   119.65  3.000
 S61  H15   N15  C16   118.16  3.000
 S61  C14   N15  C16   122.18  3.000
 S61  C10   C14  O28   119.88  3.000
 S61  C10   C14  N15   115.56  3.000
 S61  O28   C14  N15   124.56  3.000
 S61  C11   C10  N9    110.29  3.000
 S61  C11   C10  C14   132.25  3.000
 S61  N9    C10  C14   117.46  3.000
 S61  H9    N9   N7    117.44  3.000
 S61  H9    N9   C10   122.07  3.000
 S61  N7    N9   C10   107.10  3.000
 S61  H11   C11  C12   124.46  3.000
 S61  H11   C11  C10   128.09  3.000
 S61  C12   C11  C10   107.43  3.000
 S61  N7    C12  O13   124.01  3.000
 S61  N7    C12  C11   104.04  3.000
 S61  O13   C12  C11   131.94  3.000
 S61  C5    N7   C12   125.71  3.000
 S61  C5    N7   N9    120.95  3.000
 S61  C12   N7   N9    110.62  3.000
 S61  C6    C5   C4    119.01  3.000
 S61  C6    C5   N7    120.65  3.000
 S61  C4    C5   N7    120.32  3.000
 S61  H4    C4   C3    120.79  3.000
 S61  H4    C4   C5    119.05  3.000
 S61  C3    C4   C5    120.16  3.000
 S61  H3    C3   C2    120.24  3.000
 S61  H3    C3   C4    119.90  3.000
 S61  C2    C3   C4    119.86  3.000
 S61  H2    C2   C1    119.26  3.000
 S61  H2    C2   C3    120.11  3.000
 S61  C1    C2   C3    120.63  3.000
 S61  H1    C1   C6    120.08  3.000
 S61  H1    C1   C2    121.23  3.000
 S61  C6    C1   C2    118.69  3.000
 S61  F8    C6   C1    119.71  3.000
 S61  F8    C6   C5    118.65  3.000
 S61  C1    C6   C5    121.64  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
 S61  CONST_01  C22   C23  C24  C25    0.00   0.0  0
 S61  CONST_02  C22   C21  C20  C25    0.00   0.0  0
 S61  CONST_03  C21   C20  C25  C24    0.00   0.0  0
 S61  CONST_04  C21   C22  C23  C24    0.00   0.0  0
 S61  CONST_05  C20   C25  C24  C23    0.00   0.0  0
 S61  CONST_06  C20   C21  C22  C23    0.00   0.0  0
 S61  CONST_07  C2    C3   C4   C5     0.00   0.0  0
 S61  CONST_08  C2    C1   C6   C5     0.00   0.0  0
 S61  CONST_09  C1    C6   C5   C4     0.00   0.0  0
 S61  CONST_10  C1    C2   C3   C4     0.00   0.0  0
 S61  CONST_11  C6    C5   C4   C3     0.00   0.0  0
 S61  CONST_12  C6    C1   C2   C3     0.00   0.0  0
 S61  CONST_13  C3    C4   C5   N7   180.00   0.0  0
 S61  CONST_14  C1    C6   C5   N7   180.00   0.0  0
 S61  CONST_15  C11   C12  N7   N9     0.00   0.0  0
 S61  CONST_16  C5    N7   C12  C11  180.00   0.0  0
 S61  CONST_17  C23   C24  C25  C26  180.00   0.0  0
 S61  CONST_18  C21   C20  C25  C26  180.00   0.0  0
 S61  CONST_19  C16   C20  C25  C24  180.00   0.0  0
 S61  CONST_20  C16   C20  C21  C22  180.00   0.0  0
 S61  CONST_21  F8    C6   C5   N7     0.00   0.0  0
 S61  CONST_22  F8    C6   C5   C4   180.00   0.0  0
 S61  CONST_23  F8    C6   C1   C2   180.00   0.0  0
 S61  CONST_24  O13   C12  N7   N9   180.00   0.0  0
 S61  CONST_25  C5    N7   C12  O13    0.00   0.0  0
 S61  CONST_26  H23   C23  C24  C25  180.00   0.0  0
 S61  CONST_27  H21   C21  C20  C25  180.00   0.0  0
 S61  CONST_28  H22   C22  C23  C24  180.00   0.0  0
 S61  CONST_29  H24   C24  C23  C22  180.00   0.0  0
 S61  CONST_30  H4    C4   C5   N7     0.00   0.0  0
 S61  CONST_31  H3    C3   C4   C5   180.00   0.0  0
 S61  CONST_32  H1    C1   C6   C5   180.00   0.0  0
 S61  CONST_33  H2    C2   C3   C4   180.00   0.0  0
 S61  CONST_34  C10   C14  N15  C16  180.00   0.0  0
 S61  CONST_35  H15   N15  C14  C10    0.00   0.0  0
 S61  CONST_36  O28   C14  N15  C16    0.00   0.0  0
 S61  Var_01    C4    C5   N7   N9   119.44  30.0  2
 S61  Var_02    N9    C10  C14  N15  177.52  30.0  2
 S61  Var_03    H261  C26  C25  C24  117.05  30.0  2
 S61  Var_04    O27   C18  C17  C16  -25.48  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 S61  chir_01  C16  C20  C17  N15  positiv

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
 S61  plan-1  C14  0.020
 S61  plan-1  C10  0.020
 S61  plan-1  N9   0.020
 S61  plan-1  C11  0.020
 S61  plan-1  C12  0.020
 S61  plan-1  O13  0.020
 S61  plan-1  N7   0.020
 S61  plan-1  C5   0.020
 S61  plan-1  H9   0.020
 S61  plan-1  H11  0.020
 S61  plan-2  C26  0.020
 S61  plan-2  C25  0.020
 S61  plan-2  C24  0.020
 S61  plan-2  C23  0.020
 S61  plan-2  C22  0.020
 S61  plan-2  C21  0.020
 S61  plan-2  C20  0.020
 S61  plan-2  C16  0.020
 S61  plan-2  H24  0.020
 S61  plan-2  H23  0.020
 S61  plan-2  H22  0.020
 S61  plan-2  H21  0.020
 S61  plan-3  N7   0.020
 S61  plan-3  C5   0.020
 S61  plan-3  C4   0.020
 S61  plan-3  C3   0.020
 S61  plan-3  C2   0.020
 S61  plan-3  C1   0.020
 S61  plan-3  C6   0.020
 S61  plan-3  F8   0.020
 S61  plan-3  H4   0.020
 S61  plan-3  H3   0.020
 S61  plan-3  H2   0.020
 S61  plan-3  H1   0.020
 S61  plan-4  C16  0.020
 S61  plan-4  N15  0.020
 S61  plan-4  C14  0.020
 S61  plan-4  O28  0.020
 S61  plan-4  C10  0.020
 S61  plan-4  H15  0.020
 S61  plan-5  C17  0.020
 S61  plan-5  C18  0.020
 S61  plan-5  O27  0.020
 S61  plan-5  O19  0.020

