# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:01:11 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(NC(=O)CCC2CCCC2)nc1
#
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
 JJ4  JJ4  3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide  ligand  34  16  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JJ4
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
 JJ4  C10   C  CH2   0  -0.611   1.3649  -0.0796  -0.2976
 JJ4  C13   C  CH2   0  -0.423   5.1291   0.9598  -0.3835
 JJ4  C15   C  CH2   0  -0.443   5.7139  -1.0491   0.8089
 JJ4  C02   C  CR5   0  -0.209  -4.7888   0.1198   0.2022
 JJ4  C03   C  CR15  0  -0.038  -4.1953   1.3368   0.2150
 JJ4  N04   N  N     0  -0.398  -2.8301   1.3695   0.1000
 JJ4  C05   C  CR5   0   0.294  -2.3568   0.1760  -0.0009
 JJ4  S06   S  S2    0   0.190  -3.5555  -1.0878   0.0367
 JJ4  N07   N  NH1   0  -0.715  -1.0341  -0.1811  -0.1289
 JJ4  C08   C  C     0   0.562   0.0547   0.6598  -0.1462
 JJ4  O09   O  O     0  -0.434  -0.0373   1.8621  -0.0513
 JJ4  C11   C  CH2   0  -0.415   2.5828   0.8282  -0.2325
 JJ4  C12   C  CH1   0  -0.230   3.8877   0.0681  -0.4200
 JJ4  C14   C  CH2   0  -0.448   6.2677  -0.0382  -0.2068
 JJ4  C16   C  CH2   0  -0.445   4.1756  -0.9899   0.6619
 JJ4  H102  H  HCH2  0   0.280   1.4164  -0.8511   0.4772
 JJ4  H101  H  HCH2  0   0.277   1.3455  -0.6209  -1.2504
 JJ4  H131  H  HCH2  0   0.228   5.2276   1.5849  -1.2735
 JJ4  H132  H  HCH2  0   0.209   5.0753   1.6281   0.4832
 JJ4  H152  H  HCH2  0   0.226   6.1093  -2.0523   0.6440
 JJ4  H151  H  HCH2  0   0.224   6.0058  -0.7597   1.8198
 JJ4  H011  H  HCH3  0   0.256  -6.5887  -0.7406  -0.5908
 JJ4  H012  H  HCH3  0   0.255  -6.4327  -0.8780   1.1572
 JJ4  H013  H  HCH3  0   0.258  -6.8182   0.6791   0.4276
 JJ4  H071  H  HNH1  0   0.428  -0.8401  -1.1679  -0.2120
 JJ4  H111  H  HCH2  0   0.232   2.5036   1.6026  -0.9998
 JJ4  H112  H  HCH2  0   0.221   2.6062   1.3465   0.7314
 JJ4  H121  H  HCH1  0   0.219   3.8641  -0.4305  -1.3977
 JJ4  H142  H  HCH2  0   0.216   6.4717  -0.5303  -1.1618
 JJ4  H141  H  HCH2  0   0.227   7.2013   0.4213   0.1220
 JJ4  H162  H  HCH2  0   0.230   3.7477  -1.9595   0.4038
 JJ4  H161  H  HCH2  0   0.221   3.7147  -0.6860   1.6064
 JJ4  H031  H  HCR5  0   0.267  -4.7378   2.2678   0.3098
 JJ4  C01   C  CH3   0  -0.712  -6.2312  -0.2295   0.3039

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
 JJ4  C15  C16   single    1.546  0.020  1.546
 JJ4  C15  C14   single    1.536  0.020  1.536
 JJ4  C16  C12   single    1.540  0.020  1.540
 JJ4  C11  C10   single    1.520  0.020  1.520
 JJ4  C11  C12   single    1.522  0.020  1.522
 JJ4  C14  C13   single    1.524  0.020  1.524
 JJ4  C10  C08   single    1.512  0.020  1.512
 JJ4  C12  C13   single    1.529  0.020  1.529
 JJ4  S06  C05   aromatic  1.742  0.020  1.742
 JJ4  S06  C02   aromatic  1.734  0.020  1.734
 JJ4  C08  N07   single    1.376  0.020  1.376
 JJ4  C08  O09   double    1.209  0.020  1.209
 JJ4  N07  C05   single    1.376  0.020  1.376
 JJ4  C05  N04   aromatic  1.288  0.020  1.288
 JJ4  C01  C02   single    1.488  0.020  1.488
 JJ4  C02  C03   aromatic  1.354  0.020  1.354
 JJ4  N04  C03   aromatic  1.370  0.020  1.370
 JJ4  C10  H102  single    0.970  0.020  1.090
 JJ4  C10  H101  single    0.970  0.020  1.090
 JJ4  C13  H131  single    0.970  0.020  1.090
 JJ4  C13  H132  single    0.970  0.020  1.090
 JJ4  C15  H152  single    0.970  0.020  1.090
 JJ4  C15  H151  single    0.970  0.020  1.090
 JJ4  C01  H011  single    0.970  0.020  1.090
 JJ4  C01  H012  single    0.970  0.020  1.090
 JJ4  C01  H013  single    0.970  0.020  1.090
 JJ4  C03  H031  single    0.930  0.020  1.080
 JJ4  N07  H071  single    0.860  0.020  1.020
 JJ4  C11  H111  single    0.970  0.020  1.090
 JJ4  C11  H112  single    0.970  0.020  1.090
 JJ4  C12  H121  single    0.970  0.020  1.090
 JJ4  C14  H142  single    0.970  0.020  1.090
 JJ4  C14  H141  single    0.970  0.020  1.090
 JJ4  C16  H162  single    0.970  0.020  1.090
 JJ4  C16  H161  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
 JJ4  H101  C10  H102  105.55  3.000
 JJ4  H101  C10  C11   110.26  3.000
 JJ4  H102  C10  C11   110.66  3.000
 JJ4  H101  C10  C08   108.26  3.000
 JJ4  H102  C10  C08   108.33  3.000
 JJ4  C11   C10  C08   113.45  3.000
 JJ4  H132  C13  H131  107.46  3.000
 JJ4  H132  C13  C14   110.14  3.000
 JJ4  H131  C13  C14   113.70  3.000
 JJ4  H132  C13  C12   109.55  3.000
 JJ4  H131  C13  C12   112.81  3.000
 JJ4  C14   C13  C12   103.15  3.000
 JJ4  H151  C15  H152  106.68  3.000
 JJ4  H151  C15  C16   110.12  3.000
 JJ4  H152  C15  C16   112.43  3.000
 JJ4  H151  C15  C14   109.96  3.000
 JJ4  H152  C15  C14   111.99  3.000
 JJ4  C16   C15  C14   105.70  3.000
 JJ4  S06   C02  C03   108.36  3.000
 JJ4  C03   C02  C01   129.45  3.000
 JJ4  S06   C02  C01   122.19  3.000
 JJ4  H031  C03  N04   119.11  3.000
 JJ4  H031  C03  C02   123.67  3.000
 JJ4  N04   C03  C02   117.21  3.000
 JJ4  C05   N04  C03   110.52  3.000
 JJ4  N07   C05  S06   118.36  3.000
 JJ4  N07   C05  N04   126.95  3.000
 JJ4  S06   C05  N04   114.69  3.000
 JJ4  C05   S06  C02    89.21  3.000
 JJ4  H071  N07  C08   116.39  3.000
 JJ4  H071  N07  C05   116.50  3.000
 JJ4  C08   N07  C05   127.10  3.000
 JJ4  O09   C08  N07   123.12  3.000
 JJ4  O09   C08  C10   124.04  3.000
 JJ4  N07   C08  C10   112.84  3.000
 JJ4  H112  C11  H111  106.52  3.000
 JJ4  H112  C11  C12   109.06  3.000
 JJ4  H111  C11  C12   109.24  3.000
 JJ4  H112  C11  C10   109.72  3.000
 JJ4  H111  C11  C10   109.57  3.000
 JJ4  C12   C11  C10   112.54  3.000
 JJ4  H121  C12  C16   108.52  3.000
 JJ4  H121  C12  C11   108.55  3.000
 JJ4  C16   C12  C11   114.64  3.000
 JJ4  H121  C12  C13   107.67  3.000
 JJ4  C11   C12  C13   113.70  3.000
 JJ4  C16   C12  C13   103.42  3.000
 JJ4  H141  C14  H142  107.04  3.000
 JJ4  H141  C14  C15   112.72  3.000
 JJ4  H142  C14  C15   110.39  3.000
 JJ4  H141  C14  C13   113.47  3.000
 JJ4  H142  C14  C13   109.43  3.000
 JJ4  C15   C14  C13   103.78  3.000
 JJ4  H161  C16  H162  106.62  3.000
 JJ4  H161  C16  C12   109.68  3.000
 JJ4  H162  C16  C12   111.77  3.000
 JJ4  H161  C16  C15   110.35  3.000
 JJ4  H162  C16  C15   112.25  3.000
 JJ4  C12   C16  C15   106.20  3.000
 JJ4  H013  C01  H012  107.93  3.000
 JJ4  H013  C01  H011  107.91  3.000
 JJ4  H012  C01  H011  107.61  3.000
 JJ4  H013  C01  C02   109.54  3.000
 JJ4  H012  C01  C02   111.86  3.000
 JJ4  H011  C01  C02   111.82  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
 JJ4  CONST_01  N04   C05  S06  C02     0.00   0.0  0
 JJ4  CONST_02  C05   N04  C03  C02     0.00   0.0  0
 JJ4  CONST_03  C05   S06  C02  C03     0.00   0.0  0
 JJ4  CONST_04  S06   C05  N04  C03     0.00   0.0  0
 JJ4  CONST_05  S06   C02  C03  N04     0.00   0.0  0
 JJ4  CONST_06  C05   S06  C02  C01   180.00   0.0  0
 JJ4  CONST_07  N04   C03  C02  C01   180.00   0.0  0
 JJ4  CONST_08  N07   C05  S06  C02   180.00   0.0  0
 JJ4  CONST_09  N07   C05  N04  C03   180.00   0.0  0
 JJ4  CONST_10  H031  C03  N04  C05   180.00   0.0  0
 JJ4  CONST_11  C08   N07  C05  N04     0.00   0.0  0
 JJ4  CONST_12  C08   N07  C05  S06   180.00   0.0  0
 JJ4  CONST_13  H071  N07  C05  N04   180.00   0.0  0
 JJ4  CONST_14  C05   N07  C08  C10   180.00   0.0  0
 JJ4  CONST_15  O09   C08  N07  C05     0.00   0.0  0
 JJ4  Var_01    C16   C15  C14  C13    25.55  30.0  1
 JJ4  Var_02    C12   C13  C14  C15   -40.90  30.0  1
 JJ4  Var_03    C14   C15  C16  C12    -0.79  30.0  1
 JJ4  Var_04    H011  C01  C02  C03   117.99  30.0  2
 JJ4  Var_05    C12   C11  C10  C08  -178.65  30.0  2
 JJ4  Var_06    C11   C10  C08  N07  -176.45  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
 JJ4  chir_01  C12  C16  C11  C13  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
 JJ4  plan-1  C02   0.020
 JJ4  plan-1  C03   0.020
 JJ4  plan-1  N04   0.020
 JJ4  plan-1  C05   0.020
 JJ4  plan-1  S06   0.020
 JJ4  plan-1  N07   0.020
 JJ4  plan-1  H031  0.020
 JJ4  plan-1  C01   0.020
 JJ4  plan-2  C10   0.020
 JJ4  plan-2  C05   0.020
 JJ4  plan-2  N07   0.020
 JJ4  plan-2  C08   0.020
 JJ4  plan-2  O09   0.020
 JJ4  plan-2  H071  0.020

