# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 02:13:42 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-cyclopentyl-N'-1,3-thiazol-2-ylethanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NC1CCCC1)C(=O)Nc2sccn2
#
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
 CT0  CT0  N-cyclopentyl-N'-1,3-thiazol-2-ylethanediamide  ligand  29  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CT0
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
 CT0  O     O  O     0  -0.411  -0.3822   1.6773   0.1437
 CT0  C1    C  C     0   0.440  -0.3662   0.4812  -0.0337
 CT0  N2    N  NH1   0  -0.701  -1.4406  -0.3380  -0.1295
 CT0  C3    C  CR5   0   0.294  -2.7655   0.0258  -0.0482
 CT0  N     N  N     0  -0.393  -3.2171   1.2293   0.0514
 CT0  S     S  S2    0   0.222  -3.9790  -1.2155  -0.0782
 CT0  C5    C  CR15  0  -0.507  -5.1786   0.0093   0.0520
 CT0  C4    C  CR15  0  -0.005  -4.5830   1.2238   0.1098
 CT0  O2    O  O     0  -0.476   0.9192  -1.5267  -0.3316
 CT0  C6    C  C     0   0.456   0.9439  -0.3142  -0.1780
 CT0  N7    N  NH1   0  -0.629   2.0257   0.4494  -0.1253
 CT0  C8    C  CR15  0  -0.067   3.3764  -0.0607  -0.2018
 CT0  C9    C  CH2   0  -0.462   4.3592   0.9821  -0.7335
 CT0  C10   C  CH2   0  -0.436   3.9833  -0.4682   1.1410
 CT0  C11   C  CH2   0  -0.459   5.4689  -0.5903   0.8096
 CT0  C12   C  CH2   0  -0.446   5.7403   0.4972  -0.2562
 CT0  HN2   H  HNH1  0   0.435  -1.2200  -1.3177  -0.2607
 CT0  H5    H  HCR5  0   0.313  -6.2288  -0.2313   0.0775
 CT0  H4    H  HCR5  0   0.278  -5.1126   2.1615   0.1959
 CT0  HN7   H  HNH1  0   0.409   1.8950   1.4366   0.0448
 CT0  H8    H  HCR5  0   0.255   3.3702  -0.9287  -0.8657
 CT0  H91   H  HCH2  0   0.250   4.2949   1.0975  -1.8155
 CT0  H92   H  HCH2  0   0.234   4.1245   1.9547  -0.2913
 CT0  H101  H  HCH2  0   0.226   3.8103   0.3275   1.8718
 CT0  H102  H  HCH2  0   0.243   3.5493  -1.3870   1.5374
 CT0  H111  H  HCH2  0   0.230   5.6732  -1.5804   0.3970
 CT0  H112  H  HCH2  0   0.238   6.1025  -0.4797   1.6895
 CT0  H121  H  HCH2  0   0.235   6.3246   0.0916  -1.0824
 CT0  H122  H  HCH2  0   0.235   6.3157   1.3252   0.1578

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
 CT0  O    C1    double    1.209  0.020  1.209
 CT0  C1   N2    single    1.355  0.020  1.355
 CT0  C1   C6    single    1.539  0.020  1.539
 CT0  N2   C3    single    1.376  0.020  1.376
 CT0  N2   HN2   single    0.860  0.020  1.020
 CT0  C3   N     aromatic  1.289  0.020  1.289
 CT0  C3   S     aromatic  1.736  0.020  1.736
 CT0  N    C4    aromatic  1.367  0.020  1.367
 CT0  S    C5    aromatic  1.719  0.020  1.719
 CT0  C5   C4    aromatic  1.354  0.020  1.354
 CT0  C5   H5    single    0.930  0.020  1.080
 CT0  C4   H4    single    0.930  0.020  1.080
 CT0  O2   C6    double    1.222  0.020  1.222
 CT0  C6   N7    single    1.325  0.020  1.325
 CT0  N7   C8    single    1.446  0.020  1.446
 CT0  N7   HN7   single    0.860  0.020  1.020
 CT0  C8   C9    single    1.528  0.020  1.528
 CT0  C8   C10   single    1.529  0.020  1.529
 CT0  C8   H8    single    0.970  0.020  1.090
 CT0  C9   C12   single    1.540  0.020  1.540
 CT0  C9   H91   single    0.970  0.020  1.090
 CT0  C9   H92   single    0.970  0.020  1.090
 CT0  C10  C11   single    1.527  0.020  1.527
 CT0  C10  H101  single    0.970  0.020  1.090
 CT0  C10  H102  single    0.970  0.020  1.090
 CT0  C11  C12   single    1.547  0.020  1.547
 CT0  C11  H111  single    0.970  0.020  1.090
 CT0  C11  H112  single    0.970  0.020  1.090
 CT0  C12  H121  single    0.970  0.020  1.090
 CT0  C12  H122  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
 CT0  C6    C1   N2    110.85  3.000
 CT0  C6    C1   O     122.42  3.000
 CT0  N2    C1   O     126.73  3.000
 CT0  HN2   N2   C3    118.24  3.000
 CT0  HN2   N2   C1    114.92  3.000
 CT0  C3    N2   C1    126.84  3.000
 CT0  S     C3   N     115.08  3.000
 CT0  S     C3   N2    118.87  3.000
 CT0  N     C3   N2    126.05  3.000
 CT0  C4    N    C3    110.46  3.000
 CT0  C5    S    C3     88.68  3.000
 CT0  H5    C5   C4    128.90  3.000
 CT0  H5    C5   S     121.51  3.000
 CT0  C4    C5   S     109.59  3.000
 CT0  H4    C4   C5    124.50  3.000
 CT0  H4    C4   N     119.32  3.000
 CT0  C5    C4   N     116.19  3.000
 CT0  N7    C6   O2    126.37  3.000
 CT0  N7    C6   C1    113.16  3.000
 CT0  O2    C6   C1    120.47  3.000
 CT0  HN7   N7   C8    118.33  3.000
 CT0  HN7   N7   C6    117.65  3.000
 CT0  C8    N7   C6    123.86  3.000
 CT0  H8    C8   C10   108.91  3.000
 CT0  H8    C8   C9    109.53  3.000
 CT0  C10   C8   C9    103.42  3.000
 CT0  H8    C8   N7    107.88  3.000
 CT0  C10   C8   N7    114.73  3.000
 CT0  C9    C8   N7    112.23  3.000
 CT0  H92   C9   H91   107.12  3.000
 CT0  H92   C9   C12   110.32  3.000
 CT0  H91   C9   C12   113.20  3.000
 CT0  H92   C9   C8    109.15  3.000
 CT0  H91   C9   C8    112.31  3.000
 CT0  C12   C9   C8    104.72  3.000
 CT0  H102  C10  H101  107.88  3.000
 CT0  H102  C10  C11   113.49  3.000
 CT0  H101  C10  C11   110.91  3.000
 CT0  H102  C10  C8    112.69  3.000
 CT0  H101  C10  C8    109.27  3.000
 CT0  C11   C10  C8    102.53  3.000
 CT0  H112  C11  H111  106.76  3.000
 CT0  H112  C11  C12   112.52  3.000
 CT0  H111  C11  C12   110.14  3.000
 CT0  H112  C11  C10   112.47  3.000
 CT0  H111  C11  C10   109.66  3.000
 CT0  C12   C11  C10   105.31  3.000
 CT0  H122  C12  H121  106.71  3.000
 CT0  H122  C12  C11   111.41  3.000
 CT0  H121  C12  C11   110.78  3.000
 CT0  H122  C12  C9    110.61  3.000
 CT0  H121  C12  C9    111.29  3.000
 CT0  C11   C12  C9    106.12  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
 CT0  CONST_01  C5   C4   N    C3    0.00   0.0  0
 CT0  CONST_02  C4   C5   S    C3    0.00   0.0  0
 CT0  CONST_03  C5   S    C3   N     0.00   0.0  0
 CT0  CONST_04  S    C5   C4   N     0.00   0.0  0
 CT0  CONST_05  C4   N    C3   S     0.00   0.0  0
 CT0  CONST_06  C4   N    C3   N2  180.00   0.0  0
 CT0  CONST_07  C5   S    C3   N2  180.00   0.0  0
 CT0  CONST_08  H4   C4   N    C3  180.00   0.0  0
 CT0  CONST_09  H5   C5   S    C3  180.00   0.0  0
 CT0  CONST_10  N    C3   N2   C1    0.00   0.0  0
 CT0  CONST_11  S    C3   N2   C1  180.00   0.0  0
 CT0  CONST_12  HN2  N2   C3   N   180.00   0.0  0
 CT0  CONST_13  C3   N2   C1   O     0.00   0.0  0
 CT0  CONST_14  C8   N7   C6   C1  180.00   0.0  0
 CT0  CONST_15  C6   C1   N2   C3  180.00   0.0  0
 CT0  CONST_16  C8   N7   C6   O2    0.00   0.0  0
 CT0  CONST_17  N7   C6   C1   O     0.00   0.0  0
 CT0  CONST_18  N7   C6   C1   N2  180.00   0.0  0
 CT0  CONST_19  HN7  N7   C6   C1    0.00   0.0  0
 CT0  Var_01    C11  C12  C9   C8  -13.68  30.0  1
 CT0  Var_02    C12  C11  C10  C8   34.03  30.0  1
 CT0  Var_03    C10  C11  C12  C9  -12.68  30.0  1

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
 CT0  chir_01  C8  N7  C9  C10  negativ

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
 CT0  plan-1  N2   0.020
 CT0  plan-1  C3   0.020
 CT0  plan-1  N    0.020
 CT0  plan-1  S    0.020
 CT0  plan-1  C5   0.020
 CT0  plan-1  C4   0.020
 CT0  plan-1  H5   0.020
 CT0  plan-1  H4   0.020
 CT0  plan-2  O    0.020
 CT0  plan-2  C1   0.020
 CT0  plan-2  N2   0.020
 CT0  plan-2  C3   0.020
 CT0  plan-2  O2   0.020
 CT0  plan-2  C6   0.020
 CT0  plan-2  N7   0.020
 CT0  plan-2  C8   0.020
 CT0  plan-2  HN2  0.020
 CT0  plan-2  HN7  0.020

