# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:55:22 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CC1CCCC1)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
 S0C  S0C  2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide  ligand  28  14  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S0C
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
 S0C  C7   C  CR15  0  -0.023   4.1630   0.1554   0.8995
 S0C  C6   C  CR15  0  -0.515   4.1940  -0.7639  -0.0932
 S0C  C4   C  CR5   0   0.295   2.1077   0.4020   0.1968
 S0C  C1   C  C     0   0.570  -0.1269   0.5357  -0.7317
 S0C  C14  C  CH2   0  -0.442  -4.0245  -1.1263   0.9241
 S0C  C13  C  CH2   0  -0.453  -4.8985  -0.1990   0.0510
 S0C  C11  C  CH2   0  -0.442  -2.5701  -0.6633   0.7073
 S0C  C12  C  CH2   0  -0.423  -3.9734   0.9401  -0.3760
 S0C  C10  C  CR15  0  -0.237  -2.6147   0.2577  -0.5163
 S0C  C9   C  CH2   0  -0.582  -1.4505   1.2381  -0.5953
 S0C  N8   N  N     0  -0.422   2.9770   0.8154   1.0619
 S0C  N3   N  NH1   0  -0.692   0.8324   0.9121   0.1583
 S0C  O2   O  O     0  -0.458   0.1006  -0.3172  -1.5712
 S0C  S5   S  S2    0   0.226   2.6647  -0.8262  -0.8867
 S0C  H1   H  HCR5  0   0.272   4.9927   0.3914   1.5503
 S0C  H2   H  HCR5  0   0.302   5.0127  -1.3962  -0.3972
 S0C  H3   H  HCH2  0   0.228  -4.2993  -1.0583   1.9774
 S0C  H4   H  HCH2  0   0.228  -4.1580  -2.1699   0.6370
 S0C  H5   H  HCH2  0   0.224  -5.2474  -0.7352  -0.8341
 S0C  H6   H  HCH2  0   0.231  -5.7863   0.1567   0.5749
 S0C  H7   H  HCH2  0   0.222  -2.2207  -0.0920   1.5730
 S0C  H8   H  HCH2  0   0.237  -1.8774  -1.4968   0.5795
 S0C  H9   H  HCH2  0   0.234  -4.2986   1.4347  -1.2932
 S0C  H10  H  HCH2  0   0.215  -3.9191   1.7046   0.4066
 S0C  H11  H  HCR5  0   0.236  -2.6253  -0.3529  -1.4258
 S0C  H12  H  HCH2  0   0.257  -1.4581   1.8875   0.2833
 S0C  H13  H  HCH2  0   0.288  -1.5661   1.8876  -1.4687
 S0C  H14  H  HNH1  0   0.427   0.6290   1.6222   0.8472

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
 S0C  C6   C7   aromatic  1.353  0.020  1.353
 S0C  C6   S5   aromatic  1.724  0.020  1.724
 S0C  C7   N8   aromatic  1.367  0.020  1.367
 S0C  N8   C4   aromatic  1.294  0.020  1.294
 S0C  S5   C4   aromatic  1.730  0.020  1.730
 S0C  C4   N3   single    1.374  0.020  1.374
 S0C  O2   C1   double    1.218  0.020  1.218
 S0C  N3   C1   single    1.362  0.020  1.362
 S0C  C1   C9   single    1.505  0.020  1.505
 S0C  C9   C10  single    1.524  0.020  1.524
 S0C  C10  C12  single    1.527  0.020  1.527
 S0C  C10  C11  single    1.532  0.020  1.532
 S0C  C12  C13  single    1.528  0.020  1.528
 S0C  C11  C14  single    1.542  0.020  1.542
 S0C  C13  C14  single    1.545  0.020  1.545
 S0C  C7   H1   single    0.930  0.020  1.080
 S0C  C6   H2   single    0.930  0.020  1.080
 S0C  C14  H3   single    0.970  0.020  1.090
 S0C  C14  H4   single    0.970  0.020  1.090
 S0C  C13  H5   single    0.970  0.020  1.090
 S0C  C13  H6   single    0.970  0.020  1.090
 S0C  C11  H7   single    0.970  0.020  1.090
 S0C  C11  H8   single    0.970  0.020  1.090
 S0C  C12  H9   single    0.970  0.020  1.090
 S0C  C12  H10  single    0.970  0.020  1.090
 S0C  C10  H11  single    0.970  0.020  1.090
 S0C  C9   H12  single    0.970  0.020  1.090
 S0C  C9   H13  single    0.970  0.020  1.090
 S0C  N3   H14  single    0.860  0.020  1.020

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
 S0C  H1   C7   N8   119.29  3.000
 S0C  H1   C7   C6   124.93  3.000
 S0C  N8   C7   C6   115.79  3.000
 S0C  H2   C6   S5   121.50  3.000
 S0C  H2   C6   C7   128.51  3.000
 S0C  S5   C6   C7   109.99  3.000
 S0C  S5   C4   N3   123.02  3.000
 S0C  N3   C4   N8   121.57  3.000
 S0C  S5   C4   N8   115.41  3.000
 S0C  O2   C1   N3   120.83  3.000
 S0C  N3   C1   C9   115.56  3.000
 S0C  O2   C1   C9   123.61  3.000
 S0C  H4   C14  H3   106.44  3.000
 S0C  H4   C14  C11  111.46  3.000
 S0C  H3   C14  C11  110.78  3.000
 S0C  H4   C14  C13  110.88  3.000
 S0C  H3   C14  C13  111.46  3.000
 S0C  C11  C14  C13  105.90  3.000
 S0C  H6   C13  H5   106.82  3.000
 S0C  H6   C13  C12  112.57  3.000
 S0C  H5   C13  C12  109.45  3.000
 S0C  H6   C13  C14  112.64  3.000
 S0C  H5   C13  C14  110.13  3.000
 S0C  C12  C13  C14  105.24  3.000
 S0C  H8   C11  H7   106.77  3.000
 S0C  H8   C11  C10  112.59  3.000
 S0C  H7   C11  C10  109.10  3.000
 S0C  H8   C11  C14  112.71  3.000
 S0C  H7   C11  C14  110.29  3.000
 S0C  C10  C11  C14  105.39  3.000
 S0C  H10  C12  H9   107.39  3.000
 S0C  H10  C12  C10  109.48  3.000
 S0C  H9   C12  C10  112.98  3.000
 S0C  H10  C12  C13  110.53  3.000
 S0C  H9   C12  C13  113.08  3.000
 S0C  C10  C12  C13  103.37  3.000
 S0C  H11  C10  C9   108.84  3.000
 S0C  H11  C10  C12  108.47  3.000
 S0C  C9   C10  C12  113.39  3.000
 S0C  H11  C10  C11  109.16  3.000
 S0C  C12  C10  C11  102.78  3.000
 S0C  C9   C10  C11  113.95  3.000
 S0C  H13  C9   H12  106.76  3.000
 S0C  H13  C9   C10  110.02  3.000
 S0C  H12  C9   C10  109.59  3.000
 S0C  H13  C9   C1   107.31  3.000
 S0C  H12  C9   C1   110.89  3.000
 S0C  C10  C9   C1   112.11  3.000
 S0C  C4   N8   C7   110.43  3.000
 S0C  H14  N3   C1   119.89  3.000
 S0C  H14  N3   C4   115.39  3.000
 S0C  C1   N3   C4   124.72  3.000
 S0C  C4   S5   C6    88.38  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
 S0C  CONST_01  C4   S5   C6   C7     0.00   0.0  0
 S0C  CONST_02  S5   C4   N8   C7     0.00   0.0  0
 S0C  CONST_03  C4   N8   C7   C6     0.00   0.0  0
 S0C  CONST_04  N8   C4   S5   C6     0.00   0.0  0
 S0C  CONST_05  S5   C6   C7   N8     0.00   0.0  0
 S0C  CONST_06  N3   C4   N8   C7   180.00   0.0  0
 S0C  CONST_07  N3   C4   S5   C6   180.00   0.0  0
 S0C  CONST_08  H1   C7   N8   C4   180.00   0.0  0
 S0C  CONST_09  H2   C6   S5   C4   180.00   0.0  0
 S0C  CONST_10  N8   C4   N3   C1   180.00   0.0  0
 S0C  CONST_11  S5   C4   N3   C1     0.00   0.0  0
 S0C  CONST_12  H14  N3   C4   N8     0.00   0.0  0
 S0C  CONST_13  O2   C1   N3   C4     0.00   0.0  0
 S0C  CONST_14  C9   C1   N3   C4   180.00   0.0  0
 S0C  Var_01    C10  C12  C13  C14   33.74  30.0  1
 S0C  Var_02    C10  C11  C14  C13  -13.54  30.0  1
 S0C  Var_03    C12  C13  C14  C11  -12.41  30.0  1
 S0C  Var_04    O2   C1   C9   C10   51.50  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
 S0C  chir_01  C10  C9  C12  C11  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
 S0C  plan-1  C7   0.020
 S0C  plan-1  C6   0.020
 S0C  plan-1  C4   0.020
 S0C  plan-1  N8   0.020
 S0C  plan-1  N3   0.020
 S0C  plan-1  S5   0.020
 S0C  plan-1  H1   0.020
 S0C  plan-1  H2   0.020
 S0C  plan-2  C4   0.020
 S0C  plan-2  C1   0.020
 S0C  plan-2  C9   0.020
 S0C  plan-2  N3   0.020
 S0C  plan-2  O2   0.020
 S0C  plan-2  H14  0.020

