# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 11:02:27 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCN([C@@H](CC2CCCCC2)C(=O)Nc3sccn3)C(=O)C1
#
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
 1FY  1FY  (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide  ligand  53  27  .  2021-08-03  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1FY
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
 1FY  O18  O  O     0  -0.429   1.9765  -1.6275  -1.0672
 1FY  C17  C  C     0   0.571   1.9585  -0.5100  -0.6079
 1FY  N19  N  NH1   0  -0.722   3.0115   0.0575   0.0540
 1FY  C20  C  CR5   0   0.292   4.2271  -0.5305   0.3215
 1FY  N21  N  N     0  -0.395   4.6471  -1.6673  -0.1184
 1FY  C22  C  CR15  0  -0.008   5.9066  -1.9273   0.3487
 1FY  C23  C  CR15  0  -0.509   6.4561  -0.9846   1.1487
 1FY  S24  S  S2    0   0.204   5.3476   0.3160   1.3480
 1FY  C9   C  CH1   0  -0.229   0.7398   0.4040  -0.8211
 1FY  N8   N  NT    0  -0.459  -0.4564  -0.3872  -0.5896
 1FY  C7   C  CH2   0  -0.266  -1.4255  -0.5049  -1.6673
 1FY  C6   C  CH2   0  -0.350  -2.3590  -1.6686  -1.4401
 1FY  N5   N  N     0  -0.589  -2.8949  -1.5389  -0.0922
 1FY  S2   S  S     0   1.351  -4.3929  -2.1750   0.2235
 1FY  O4   O  OS    0  -0.657  -5.2831  -1.7116  -0.8273
 1FY  C1   C  CH3   0  -0.805  -4.2262  -3.9395   0.0791
 1FY  O3   O  OS    0  -0.661  -4.6971  -1.8524   1.6081
 1FY  C27  C  CH2   0  -0.398  -1.8721  -1.7210   0.9228
 1FY  C25  C  C     0   0.549  -0.5996  -0.9589   0.6157
 1FY  O26  O  O     0  -0.492   0.2706  -0.8980   1.4728
 1FY  C10  C  CH2   0  -0.477   0.7552   1.7585  -0.1079
 1FY  C11  C  CH1   0  -0.221  -0.4599   2.6546  -0.3907
 1FY  C12  C  CH2   0  -0.424  -1.6297   2.3999   0.5645
 1FY  C13  C  CH2   0  -0.429  -2.8009   3.3426   0.3031
 1FY  C14  C  CH2   0  -0.430  -2.3720   4.8023   0.3851
 1FY  C15  C  CH2   0  -0.432  -1.2118   5.0757  -0.5650
 1FY  C16  C  CH2   0  -0.423  -0.0469   4.1269  -0.3052
 1FY  H1   H  HNH1  0   0.442   2.8615   0.9673   0.4602
 1FY  H2   H  HCR5  0   0.275   6.3951  -2.8480   0.0643
 1FY  H3   H  HCR5  0   0.310   7.4243  -0.9768   1.6219
 1FY  H4   H  HCH1  0   0.311   0.7564   0.6182  -1.8945
 1FY  H5   H  HCH2  0   0.256  -2.0069   0.4161  -1.7590
 1FY  H6   H  HCH2  0   0.278  -0.8890  -0.6540  -2.6048
 1FY  H7   H  HCH2  0   0.296  -3.1578  -1.6196  -2.1765
 1FY  H8   H  HCH2  0   0.262  -1.8336  -2.6224  -1.5676
 1FY  H9   H  HCH3  0   0.294  -3.4810  -4.2969   0.7869
 1FY  H10  H  HCH3  0   0.316  -5.1920  -4.3866   0.3095
 1FY  H11  H  HCH3  0   0.297  -3.9340  -4.1961  -0.9369
 1FY  H12  H  HCH2  0   0.311  -2.2295  -1.3609   1.8861
 1FY  H13  H  HCH2  0   0.284  -1.5833  -2.7736   1.0470
 1FY  H14  H  HCH2  0   0.252   0.8727   1.6365   0.9723
 1FY  H15  H  HCH2  0   0.251   1.6425   2.2883  -0.4699
 1FY  H16  H  HCH1  0   0.218  -0.8031   2.4702  -1.4183
 1FY  H17  H  HCH2  0   0.225  -1.9795   1.3687   0.4959
 1FY  H18  H  HCH2  0   0.213  -1.2737   2.5382   1.5925
 1FY  H19  H  HCH2  0   0.209  -3.2087   3.1403  -0.6937
 1FY  H20  H  HCH2  0   0.227  -3.6048   3.1390   1.0146
 1FY  H21  H  HCH2  0   0.226  -3.2139   5.4614   0.1589
 1FY  H22  H  HCH2  0   0.208  -2.0615   5.0309   1.4106
 1FY  H23  H  HCH2  0   0.209  -1.5547   4.9542  -1.5986
 1FY  H24  H  HCH2  0   0.227  -0.8753   6.1110  -0.4695
 1FY  H25  H  HCH2  0   0.211   0.3608   4.3213   0.6944
 1FY  H26  H  HCH2  0   0.229   0.7614   4.3226  -1.0151

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
 1FY  C13  C14  single    1.524  0.020  1.524
 1FY  C13  C12  single    1.526  0.020  1.526
 1FY  C14  C15  single    1.524  0.020  1.524
 1FY  C12  C11  single    1.532  0.020  1.532
 1FY  C15  C16  single    1.525  0.020  1.525
 1FY  O3   S2   double    1.454  0.020  1.454
 1FY  C11  C16  single    1.531  0.020  1.531
 1FY  C11  C10  single    1.536  0.020  1.536
 1FY  O4   S2   double    1.453  0.020  1.453
 1FY  C6   N5   single    1.456  0.020  1.456
 1FY  C6   C7   single    1.509  0.020  1.509
 1FY  S2   N5   single    1.658  0.020  1.658
 1FY  S2   C1   single    1.778  0.020  1.778
 1FY  N5   C27  single    1.452  0.020  1.452
 1FY  C10  C9   single    1.531  0.020  1.531
 1FY  C27  C25  single    1.515  0.020  1.515
 1FY  C7   N8   single    1.454  0.020  1.454
 1FY  N8   C25  single    1.342  0.020  1.342
 1FY  N8   C9   single    1.453  0.020  1.453
 1FY  C25  O26  double    1.223  0.020  1.223
 1FY  C9   C17  single    1.538  0.020  1.538
 1FY  C17  O18  double    1.208  0.020  1.208
 1FY  C17  N19  single    1.367  0.020  1.367
 1FY  N19  C20  single    1.377  0.020  1.377
 1FY  C20  S24  aromatic  1.740  0.020  1.740
 1FY  C20  N21  aromatic  1.289  0.020  1.289
 1FY  S24  C23  aromatic  1.720  0.020  1.720
 1FY  N21  C22  aromatic  1.368  0.020  1.368
 1FY  C22  C23  aromatic  1.353  0.020  1.353
 1FY  N19  H1   single    0.860  0.020  1.020
 1FY  C22  H2   single    0.930  0.020  1.080
 1FY  C23  H3   single    0.930  0.020  1.080
 1FY  C9   H4   single    0.970  0.020  1.090
 1FY  C7   H5   single    0.970  0.020  1.090
 1FY  C7   H6   single    0.970  0.020  1.090
 1FY  C6   H7   single    0.970  0.020  1.090
 1FY  C6   H8   single    0.970  0.020  1.090
 1FY  C1   H9   single    0.970  0.020  1.090
 1FY  C1   H10  single    0.970  0.020  1.090
 1FY  C1   H11  single    0.970  0.020  1.090
 1FY  C27  H12  single    0.970  0.020  1.090
 1FY  C27  H13  single    0.970  0.020  1.090
 1FY  C10  H14  single    0.970  0.020  1.090
 1FY  C10  H15  single    0.970  0.020  1.090
 1FY  C11  H16  single    0.970  0.020  1.090
 1FY  C12  H17  single    0.970  0.020  1.090
 1FY  C12  H18  single    0.970  0.020  1.090
 1FY  C13  H19  single    0.970  0.020  1.090
 1FY  C13  H20  single    0.970  0.020  1.090
 1FY  C14  H21  single    0.970  0.020  1.090
 1FY  C14  H22  single    0.970  0.020  1.090
 1FY  C15  H23  single    0.970  0.020  1.090
 1FY  C15  H24  single    0.970  0.020  1.090
 1FY  C16  H25  single    0.970  0.020  1.090
 1FY  C16  H26  single    0.970  0.020  1.090

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
 1FY  C9   C17  N19  115.51  3.000
 1FY  N19  C17  O18  123.81  3.000
 1FY  C9   C17  O18  120.58  3.000
 1FY  H1   N19  C20  116.03  3.000
 1FY  H1   N19  C17  117.09  3.000
 1FY  C20  N19  C17  126.65  3.000
 1FY  S24  C20  N21  114.87  3.000
 1FY  N21  C20  N19  126.73  3.000
 1FY  S24  C20  N19  118.40  3.000
 1FY  C22  N21  C20  110.54  3.000
 1FY  H2   C22  C23  124.45  3.000
 1FY  H2   C22  N21  119.23  3.000
 1FY  C23  C22  N21  116.32  3.000
 1FY  H3   C23  S24  121.50  3.000
 1FY  H3   C23  C22  129.02  3.000
 1FY  S24  C23  C22  109.48  3.000
 1FY  C23  S24  C20   88.78  3.000
 1FY  H4   C9   C10  106.47  3.000
 1FY  H4   C9   N8   105.98  3.000
 1FY  C10  C9   N8   114.58  3.000
 1FY  H4   C9   C17  103.89  3.000
 1FY  N8   C9   C17  107.86  3.000
 1FY  C10  C9   C17  116.95  3.000
 1FY  C25  N8   C7   124.07  3.000
 1FY  C25  N8   C9   117.58  3.000
 1FY  C7   N8   C9   118.35  3.000
 1FY  H6   C7   H5   107.74  3.000
 1FY  H6   C7   C6   109.17  3.000
 1FY  H5   C7   C6   109.48  3.000
 1FY  H6   C7   N8   108.68  3.000
 1FY  H5   C7   N8   110.39  3.000
 1FY  C6   C7   N8   111.29  3.000
 1FY  H8   C6   H7   108.20  3.000
 1FY  H8   C6   N5   111.19  3.000
 1FY  H7   C6   N5   110.63  3.000
 1FY  H8   C6   C7   110.92  3.000
 1FY  H7   C6   C7   108.52  3.000
 1FY  N5   C6   C7   107.36  3.000
 1FY  C27  N5   S2   117.07  3.000
 1FY  C27  N5   C6   112.12  3.000
 1FY  S2   N5   C6   118.34  3.000
 1FY  O3   S2   C1   108.49  3.000
 1FY  C1   S2   O4   108.37  3.000
 1FY  O3   S2   O4   119.33  3.000
 1FY  C1   S2   N5   106.29  3.000
 1FY  O4   S2   N5   107.07  3.000
 1FY  O3   S2   N5   106.58  3.000
 1FY  H11  C1   H10  109.81  3.000
 1FY  H11  C1   H9   110.25  3.000
 1FY  H10  C1   H9   109.57  3.000
 1FY  H11  C1   S2   109.57  3.000
 1FY  H10  C1   S2   107.88  3.000
 1FY  H9   C1   S2   109.71  3.000
 1FY  H13  C27  H12  107.65  3.000
 1FY  H13  C27  C25  106.51  3.000
 1FY  H12  C27  C25  106.78  3.000
 1FY  H13  C27  N5   112.60  3.000
 1FY  H12  C27  N5   110.22  3.000
 1FY  C25  C27  N5   112.76  3.000
 1FY  O26  C25  C27  118.73  3.000
 1FY  O26  C25  N8   122.17  3.000
 1FY  C27  C25  N8   119.09  3.000
 1FY  H15  C10  H14  107.07  3.000
 1FY  H15  C10  C11  107.33  3.000
 1FY  H14  C10  C11  109.39  3.000
 1FY  H15  C10  C9   106.39  3.000
 1FY  H14  C10  C9   111.26  3.000
 1FY  C11  C10  C9   114.99  3.000
 1FY  H16  C11  C16  107.32  3.000
 1FY  H16  C11  C12  108.47  3.000
 1FY  C16  C11  C12  109.33  3.000
 1FY  H16  C11  C10  108.74  3.000
 1FY  C16  C11  C10  109.71  3.000
 1FY  C12  C11  C10  113.10  3.000
 1FY  H18  C12  H17  106.39  3.000
 1FY  H18  C12  C13  109.38  3.000
 1FY  H17  C12  C13  109.09  3.000
 1FY  H18  C12  C11  108.40  3.000
 1FY  H17  C12  C11  111.27  3.000
 1FY  C13  C12  C11  112.13  3.000
 1FY  H20  C13  H19  106.51  3.000
 1FY  H20  C13  C14  110.52  3.000
 1FY  H19  C13  C14  109.30  3.000
 1FY  H20  C13  C12  109.75  3.000
 1FY  H19  C13  C12  109.11  3.000
 1FY  C14  C13  C12  111.51  3.000
 1FY  H22  C14  H21  106.63  3.000
 1FY  H22  C14  C15  109.28  3.000
 1FY  H21  C14  C15  110.44  3.000
 1FY  H22  C14  C13  109.27  3.000
 1FY  H21  C14  C13  110.47  3.000
 1FY  C15  C14  C13  110.64  3.000
 1FY  H24  C15  H23  106.49  3.000
 1FY  H24  C15  C16  109.84  3.000
 1FY  H23  C15  C16  109.31  3.000
 1FY  H24  C15  C14  110.48  3.000
 1FY  H23  C15  C14  109.26  3.000
 1FY  C16  C15  C14  111.33  3.000
 1FY  H26  C16  H25  106.56  3.000
 1FY  H26  C16  C15  110.05  3.000
 1FY  H25  C16  C15  109.21  3.000
 1FY  H26  C16  C11  109.59  3.000
 1FY  H25  C16  C11  108.75  3.000
 1FY  C15  C16  C11  112.50  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
 1FY  CONST_01  C22  C23  S24  C20     0.00   0.0  0
 1FY  CONST_02  C23  C22  N21  C20     0.00   0.0  0
 1FY  CONST_03  C23  S24  C20  N21     0.00   0.0  0
 1FY  CONST_04  S24  C23  C22  N21     0.00   0.0  0
 1FY  CONST_05  S24  C20  N21  C22     0.00   0.0  0
 1FY  CONST_06  C27  C25  N8   C7      0.00   0.0  0
 1FY  CONST_07  C23  S24  C20  N19   180.00   0.0  0
 1FY  CONST_08  C22  N21  C20  N19   180.00   0.0  0
 1FY  CONST_09  C27  C25  N8   C9    180.00   0.0  0
 1FY  CONST_10  O26  C25  N8   C7    180.00   0.0  0
 1FY  CONST_11  H3   C23  S24  C20   180.00   0.0  0
 1FY  CONST_12  H2   C22  N21  C20   180.00   0.0  0
 1FY  CONST_13  S24  C20  N19  C17   180.00   0.0  0
 1FY  CONST_14  N21  C20  N19  C17     0.00   0.0  0
 1FY  CONST_15  O26  C25  N8   C9      0.00   0.0  0
 1FY  CONST_16  H1   N19  C20  N21   180.00   0.0  0
 1FY  CONST_17  C20  N19  C17  O18     0.00   0.0  0
 1FY  CONST_18  C9   C17  N19  C20   180.00   0.0  0
 1FY  Var_01    N5   C6   C7   N8     51.29  30.0  1
 1FY  Var_02    N5   C27  C25  N8     -9.77  30.0  1
 1FY  Var_03    C27  N5   C6   C7    -66.96  30.0  1
 1FY  Var_04    C25  C27  N5   C6     45.61  30.0  1
 1FY  Var_05    C25  N8   C7   C6    -18.18  30.0  1
 1FY  Var_06    C14  C13  C12  C11   -56.25  30.0  1
 1FY  Var_07    C14  C15  C16  C11    55.93  30.0  1
 1FY  Var_08    C15  C14  C13  C12    55.28  30.0  1
 1FY  Var_09    C16  C15  C14  C13   -54.98  30.0  1
 1FY  Var_10    O3   S2   N5   C6   -177.50  30.0  3
 1FY  Var_11    H9   C1   S2   N5     59.13  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
 1FY  chir_01  C9   C10  N8   C17  positiv
 1FY  chir_02  C11  C10  C16  C12  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
 1FY  plan-1  N19  0.020
 1FY  plan-1  C20  0.020
 1FY  plan-1  N21  0.020
 1FY  plan-1  C22  0.020
 1FY  plan-1  C23  0.020
 1FY  plan-1  S24  0.020
 1FY  plan-1  H2   0.020
 1FY  plan-1  H3   0.020
 1FY  plan-2  O18  0.020
 1FY  plan-2  C17  0.020
 1FY  plan-2  N19  0.020
 1FY  plan-2  C20  0.020
 1FY  plan-2  C9   0.020
 1FY  plan-2  H1   0.020
 1FY  plan-3  C9   0.020
 1FY  plan-3  N8   0.020
 1FY  plan-3  C7   0.020
 1FY  plan-3  C27  0.020
 1FY  plan-3  C25  0.020
 1FY  plan-3  O26  0.020

