# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:49:49 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: N-(4-methyl-1,3-thiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1scc(C)n1
#
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
 JFP  JFP  N-(4-methyl-1,3-thiazol-2-yl)propanamide  ligand  21  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JFP
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
 JFP  C01   C  CH3   0  -0.661   4.4754  -0.0603   0.0174
 JFP  C02   C  CH2   0  -0.585   3.2154  -0.9036  -0.0459
 JFP  C03   C  C     0   0.570   1.9478  -0.0910   0.0087
 JFP  O04   O  O     0  -0.454   1.9091   1.1226   0.0739
 JFP  N05   N  NH1   0  -0.694   0.7994  -0.8277  -0.0211
 JFP  C06   C  CR5   0   0.288  -0.4693  -0.3050   0.0158
 JFP  N07   N  N     0  -0.440  -1.5161  -1.0633  -0.0209
 JFP  C08   C  CR5   0   0.325  -2.6676  -0.3177   0.0298
 JFP  C09   C  CR15  0  -0.566  -2.4718   1.0216   0.1058
 JFP  S10   S  S2    0   0.215  -0.7864   1.3926   0.1150
 JFP  C11   C  CH3   0  -0.724  -3.9869  -1.0109  -0.0054
 JFP  H011  H  HCH3  0   0.233   4.5250   0.5187   0.9387
 JFP  H012  H  HCH3  0   0.240   5.3526  -0.7048  -0.0168
 JFP  H013  H  HCH3  0   0.233   4.5396   0.6322  -0.8209
 JFP  H022  H  HCH2  0   0.280   3.1975  -1.5014  -0.9622
 JFP  H021  H  HCH2  0   0.279   3.1946  -1.6255   0.7757
 JFP  H051  H  HNH1  0   0.426   0.8539  -1.8354  -0.0741
 JFP  H091  H  HCR5  0   0.294  -3.2154   1.8010   0.1547
 JFP  H111  H  HCH3  0   0.247  -4.0951  -1.5935  -0.9216
 JFP  H112  H  HCH3  0   0.247  -4.0880  -1.7024   0.8325
 JFP  H113  H  HCH3  0   0.246  -4.8076  -0.2979   0.0423

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
 JFP  C11  C08   single    1.491  0.020  1.491
 JFP  C08  C09   aromatic  1.356  0.020  1.356
 JFP  C08  N07   aromatic  1.373  0.020  1.373
 JFP  C09  S10   aromatic  1.726  0.020  1.726
 JFP  N07  C06   aromatic  1.293  0.020  1.293
 JFP  S10  C06   aromatic  1.730  0.020  1.730
 JFP  C06  N05   single    1.373  0.020  1.373
 JFP  N05  C03   single    1.365  0.020  1.365
 JFP  C03  C02   single    1.507  0.020  1.507
 JFP  C03  O04   double    1.216  0.020  1.216
 JFP  C02  C01   single    1.518  0.020  1.518
 JFP  C01  H011  single    0.970  0.020  1.090
 JFP  C01  H012  single    0.970  0.020  1.090
 JFP  C01  H013  single    0.970  0.020  1.090
 JFP  C02  H022  single    0.970  0.020  1.090
 JFP  C02  H021  single    0.970  0.020  1.090
 JFP  N05  H051  single    0.860  0.020  1.020
 JFP  C09  H091  single    0.930  0.020  1.080
 JFP  C11  H111  single    0.970  0.020  1.090
 JFP  C11  H112  single    0.970  0.020  1.090
 JFP  C11  H113  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
 JFP  H013  C01  H012  107.73  3.000
 JFP  H013  C01  H011  108.08  3.000
 JFP  H012  C01  H011  107.73  3.000
 JFP  H013  C01  C02   111.72  3.000
 JFP  H012  C01  C02   109.79  3.000
 JFP  H011  C01  C02   111.62  3.000
 JFP  H021  C02  H022  105.55  3.000
 JFP  H021  C02  C03   108.23  3.000
 JFP  H022  C02  C03   108.13  3.000
 JFP  H021  C02  C01   110.56  3.000
 JFP  H022  C02  C01   110.62  3.000
 JFP  C03   C02  C01   113.41  3.000
 JFP  N05   C03  O04   120.87  3.000
 JFP  O04   C03  C02   124.54  3.000
 JFP  N05   C03  C02   114.58  3.000
 JFP  H051  N05  C06   115.53  3.000
 JFP  H051  N05  C03   119.61  3.000
 JFP  C06   N05  C03   124.86  3.000
 JFP  S10   C06  N07   115.38  3.000
 JFP  S10   C06  N05   123.00  3.000
 JFP  N07   C06  N05   121.61  3.000
 JFP  C08   N07  C06   111.07  3.000
 JFP  C11   C08  C09   126.06  3.000
 JFP  C09   C08  N07   114.68  3.000
 JFP  C11   C08  N07   119.27  3.000
 JFP  H091  C09  S10   121.19  3.000
 JFP  H091  C09  C08   128.09  3.000
 JFP  S10   C09  C08   110.72  3.000
 JFP  C09   S10  C06    88.16  3.000
 JFP  H113  C11  H112  108.16  3.000
 JFP  H113  C11  H111  108.17  3.000
 JFP  H112  C11  H111  107.29  3.000
 JFP  H113  C11  C08   111.21  3.000
 JFP  H112  C11  C08   111.01  3.000
 JFP  H111  C11  C08   110.85  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
 JFP  CONST_01  C09   C08  N07  C06     0.00   0.0  0
 JFP  CONST_02  C08   C09  S10  C06     0.00   0.0  0
 JFP  CONST_03  S10   C09  C08  N07     0.00   0.0  0
 JFP  CONST_04  C09   S10  C06  N07     0.00   0.0  0
 JFP  CONST_05  S10   C06  N07  C08     0.00   0.0  0
 JFP  CONST_06  C08   N07  C06  N05   180.00   0.0  0
 JFP  CONST_07  C09   S10  C06  N05   180.00   0.0  0
 JFP  CONST_08  C11   C08  N07  C06   180.00   0.0  0
 JFP  CONST_09  C11   C08  C09  S10   180.00   0.0  0
 JFP  CONST_10  H091  C09  S10  C06   180.00   0.0  0
 JFP  CONST_11  N07   C06  N05  C03   180.00   0.0  0
 JFP  CONST_12  S10   C06  N05  C03     0.00   0.0  0
 JFP  CONST_13  H051  N05  C06  N07     0.00   0.0  0
 JFP  CONST_14  C06   N05  C03  C02   180.00   0.0  0
 JFP  CONST_15  C06   N05  C03  O04     0.00   0.0  0
 JFP  Var_01    H111  C11  C08  N07   -59.66  30.0  2
 JFP  Var_02    N05   C03  C02  C01  -178.82  30.0  1
 JFP  Var_03    H011  C01  C02  C03    60.08  30.0  3

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
 JFP  plan-1  N05   0.020
 JFP  plan-1  C06   0.020
 JFP  plan-1  N07   0.020
 JFP  plan-1  C08   0.020
 JFP  plan-1  C09   0.020
 JFP  plan-1  S10   0.020
 JFP  plan-1  C11   0.020
 JFP  plan-1  H091  0.020
 JFP  plan-2  C02   0.020
 JFP  plan-2  C03   0.020
 JFP  plan-2  O04   0.020
 JFP  plan-2  N05   0.020
 JFP  plan-2  C06   0.020
 JFP  plan-2  H051  0.020

