# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:47:55 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(NCC=C)sc1C(=O)c2ccccc2
#
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
 X02  X02  '[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone'  ligand  31  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_X02
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
 X02  C1    C  C2    0  -0.523   6.1690  -1.0899   0.3886
 X02  C2    C  C1    0  -0.169   5.0229  -0.4310   0.2785
 X02  C3    C  CH2   0  -0.362   4.3553  -0.1300  -1.0295
 X02  N4    N  NH1   0  -0.635   2.9997  -0.6478  -1.0914
 X02  C5    C  CR5   0   0.364   1.9584   0.0002  -0.5797
 X02  N6    N  N     0  -0.480   2.0471   1.1890  -0.0378
 X02  C7    C  CR5   0   0.584   0.8357   1.6279   0.3733
 X02  C8    C  CR5   0  -0.470  -0.2446   0.7492   0.1785
 X02  S9    S  S2    0   0.159   0.3668  -0.7015  -0.6148
 X02  N10   N  NH2   0  -0.825   0.7450   2.8318   0.9322
 X02  C11   C  C     0   0.358  -1.6027   1.0194   0.4764
 X02  C12   C  CR6   0  -0.029  -2.6200  -0.0483   0.2315
 X02  C13   C  CR16  0  -0.286  -3.8051   0.2864  -0.4221
 X02  C14   C  CR16  0  -0.244  -4.7778  -0.6757  -0.6453
 X02  C15   C  CR16  0  -0.256  -4.5901  -1.9758  -0.1906
 X02  C16   C  CR16  0  -0.240  -3.4257  -2.3085   0.4871
 X02  C17   C  CR16  0  -0.290  -2.4411  -1.3509   0.6924
 X02  O18   O  O     0  -0.482  -1.9810   2.1156   0.9102
 X02  H1    H  H     0   0.245   6.6261  -1.2730   1.3521
 X02  H1A   H  H     0   0.240   6.6980  -1.4652  -0.4801
 X02  H2    H  H     0   0.255   4.5174  -0.0669   1.1677
 X02  H3    H  HCH2  0   0.267   4.3178   0.9468  -1.1990
 X02  H3A   H  HCH2  0   0.276   4.9117  -0.5707  -1.8560
 X02  HN4   H  HNH1  0   0.417   2.8776  -1.5952  -1.4105
 X02  HN10  H  HNH2  0   0.402   1.5646   3.4062   1.0225
 X02  HN1A  H  HNH2  0   0.413  -0.1559   3.1974   1.1907
 X02  H13   H  HCR6  0   0.259  -3.9609   1.2997  -0.7703
 X02  H14   H  HCR6  0   0.261  -5.6858  -0.4104  -1.1710
 X02  H15   H  HCR6  0   0.262  -5.3522  -2.7254  -0.3599
 X02  H16   H  HCR6  0   0.262  -3.2827  -3.3137   0.8619
 X02  H17   H  HCR6  0   0.268  -1.5475  -1.6202   1.2421

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
 X02  C1   C2    double    1.327  0.020  1.327
 X02  C2   C3    single    1.499  0.020  1.499
 X02  C3   N4    single    1.452  0.020  1.452
 X02  N4   C5    single    1.329  0.020  1.329
 X02  C5   N6    aromatic  1.310  0.020  1.310
 X02  C5   S9    aromatic  1.740  0.020  1.740
 X02  N6   C7    aromatic  1.353  0.020  1.353
 X02  C7   C8    aromatic  1.406  0.020  1.406
 X02  C7   N10   single    1.330  0.020  1.330
 X02  C8   S9    aromatic  1.763  0.020  1.763
 X02  C8   C11   single    1.416  0.020  1.416
 X02  C11  C12   single    1.495  0.020  1.495
 X02  C11  O18   double    1.238  0.020  1.238
 X02  C12  C13   aromatic  1.394  0.020  1.394
 X02  C12  C17   aromatic  1.393  0.020  1.393
 X02  C13  C14   aromatic  1.386  0.020  1.386
 X02  C14  C15   aromatic  1.390  0.020  1.390
 X02  C15  C16   aromatic  1.388  0.020  1.388
 X02  C16  C17   aromatic  1.389  0.020  1.389
 X02  C1   H1    single    0.930  0.020  1.080
 X02  C1   H1A   single    0.930  0.020  1.080
 X02  C2   H2    single    0.930  0.020  1.080
 X02  C3   H3    single    0.970  0.020  1.090
 X02  C3   H3A   single    0.970  0.020  1.090
 X02  N4   HN4   single    0.860  0.020  1.020
 X02  N10  HN10  single    0.860  0.020  1.020
 X02  N10  HN1A  single    0.860  0.020  1.020
 X02  C13  H13   single    0.930  0.020  1.080
 X02  C14  H14   single    0.930  0.020  1.080
 X02  C15  H15   single    0.930  0.020  1.080
 X02  C16  H16   single    0.930  0.020  1.080
 X02  C17  H17   single    0.930  0.020  1.080

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
 X02  H1A   C1   H1    116.66  3.000
 X02  H1A   C1   C2    121.81  3.000
 X02  H1    C1   C2    121.53  3.000
 X02  H2    C2   C3    116.10  3.000
 X02  H2    C2   C1    120.06  3.000
 X02  C3    C2   C1    123.84  3.000
 X02  H3A   C3   H3    107.40  3.000
 X02  H3A   C3   N4    107.47  3.000
 X02  H3    C3   N4    108.26  3.000
 X02  H3A   C3   C2    110.69  3.000
 X02  H3    C3   C2    110.43  3.000
 X02  N4    C3   C2    112.41  3.000
 X02  HN4   N4   C5    119.06  3.000
 X02  HN4   N4   C3    117.51  3.000
 X02  C5    N4   C3    122.76  3.000
 X02  S9    C5   N6    115.88  3.000
 X02  S9    C5   N4    120.82  3.000
 X02  N6    C5   N4    123.29  3.000
 X02  C7    N6   C5    111.08  3.000
 X02  N10   C7   C8    124.85  3.000
 X02  N10   C7   N6    118.84  3.000
 X02  C8    C7   N6    116.31  3.000
 X02  C11   C8   S9    125.75  3.000
 X02  C11   C8   C7    126.03  3.000
 X02  S9    C8   C7    108.07  3.000
 X02  C8    S9   C5     88.64  3.000
 X02  HN1A  N10  HN10  119.97  3.000
 X02  HN1A  N10  C7    119.85  3.000
 X02  HN10  N10  C7    119.96  3.000
 X02  O18   C11  C12   118.80  3.000
 X02  O18   C11  C8    122.38  3.000
 X02  C12   C11  C8    118.80  3.000
 X02  C17   C12  C13   119.25  3.000
 X02  C17   C12  C11   121.75  3.000
 X02  C13   C12  C11   118.93  3.000
 X02  H13   C13  C14   119.79  3.000
 X02  H13   C13  C12   119.85  3.000
 X02  C14   C13  C12   120.35  3.000
 X02  H14   C14  C15   120.10  3.000
 X02  H14   C14  C13   119.79  3.000
 X02  C15   C14  C13   120.12  3.000
 X02  H15   C15  C16   120.08  3.000
 X02  H15   C15  C14   120.10  3.000
 X02  C16   C15  C14   119.82  3.000
 X02  H16   C16  C17   119.71  3.000
 X02  H16   C16  C15   120.17  3.000
 X02  C17   C16  C15   120.11  3.000
 X02  H17   C17  C16   119.24  3.000
 X02  H17   C17  C12   120.41  3.000
 X02  C16   C17  C12   120.32  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
 X02  CONST_01  C8    C7   N6   C5      0.00   0.0  0
 X02  CONST_02  C7    C8   S9   C5      0.00   0.0  0
 X02  CONST_03  C8    S9   C5   N6      0.00   0.0  0
 X02  CONST_04  S9    C8   C7   N6      0.00   0.0  0
 X02  CONST_05  S9    C5   N6   C7      0.00   0.0  0
 X02  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 X02  CONST_07  C15   C16  C17  C12     0.00   0.0  0
 X02  CONST_08  C16   C17  C12  C13     0.00   0.0  0
 X02  CONST_09  C16   C15  C14  C13     0.00   0.0  0
 X02  CONST_10  C17   C12  C13  C14     0.00   0.0  0
 X02  CONST_11  C17   C16  C15  C14     0.00   0.0  0
 X02  CONST_12  C7    N6   C5   N4    180.00   0.0  0
 X02  CONST_13  C8    S9   C5   N4    180.00   0.0  0
 X02  CONST_14  N10   C7   N6   C5    180.00   0.0  0
 X02  CONST_15  C11   C8   S9   C5    180.00   0.0  0
 X02  CONST_16  C11   C8   C7   N6    180.00   0.0  0
 X02  CONST_17  N10   C7   C8   S9    180.00   0.0  0
 X02  CONST_18  C14   C13  C12  C11   180.00   0.0  0
 X02  CONST_19  C16   C17  C12  C11   180.00   0.0  0
 X02  CONST_20  H14   C14  C13  C12   180.00   0.0  0
 X02  CONST_21  H16   C16  C17  C12   180.00   0.0  0
 X02  CONST_22  H17   C17  C12  C13   180.00   0.0  0
 X02  CONST_23  H15   C15  C14  C13   180.00   0.0  0
 X02  CONST_24  H13   C13  C14  C15   180.00   0.0  0
 X02  CONST_25  N6    C5   N4   C3      0.00   0.0  0
 X02  CONST_26  S9    C5   N4   C3    180.00   0.0  0
 X02  CONST_27  HN4   N4   C5   N6    180.00   0.0  0
 X02  CONST_28  HN10  N10  C7   N6      0.00   0.0  0
 X02  CONST_29  HN1A  N10  C7   N6    180.00   0.0  0
 X02  Var_01    C12   C11  C8   C7   -178.65  30.0  2
 X02  Var_02    C13   C12  C11  C8   -133.63  30.0  2
 X02  Var_03    C5    N4   C3   C2     82.95  30.0  3
 X02  Var_04    N4    C3   C2   C1    123.21  30.0  3
 X02  Var_05    H1    C1   C2   C3    179.00   0.0  2

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
 X02  plan-1  N4    0.020
 X02  plan-1  C5    0.020
 X02  plan-1  N6    0.020
 X02  plan-1  C7    0.020
 X02  plan-1  C8    0.020
 X02  plan-1  S9    0.020
 X02  plan-1  N10   0.020
 X02  plan-1  C11   0.020
 X02  plan-2  C11   0.020
 X02  plan-2  C12   0.020
 X02  plan-2  C13   0.020
 X02  plan-2  C14   0.020
 X02  plan-2  C15   0.020
 X02  plan-2  C16   0.020
 X02  plan-2  C17   0.020
 X02  plan-2  H13   0.020
 X02  plan-2  H14   0.020
 X02  plan-2  H15   0.020
 X02  plan-2  H16   0.020
 X02  plan-2  H17   0.020
 X02  plan-3  C3    0.020
 X02  plan-3  N4    0.020
 X02  plan-3  C5    0.020
 X02  plan-3  HN4   0.020
 X02  plan-4  C7    0.020
 X02  plan-4  N10   0.020
 X02  plan-4  HN10  0.020
 X02  plan-4  HN1A  0.020
 X02  plan-5  C8    0.020
 X02  plan-5  C11   0.020
 X02  plan-5  C12   0.020
 X02  plan-5  O18   0.020
 X02  plan-6  C1    0.020
 X02  plan-6  C2    0.020
 X02  plan-6  C3    0.020
 X02  plan-6  H1    0.020
 X02  plan-6  H1A   0.020
 X02  plan-6  H2    0.020

