# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 21:26:02 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1sc(c(N)n1)C(=O)c2cccnc2
#
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
 09Z  09Z  '[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone'  ligand  32  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_09Z
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
 09Z  C1    C  CH3   0  -0.649   4.8661  -0.0329  -1.3859
 09Z  C2    C  CH1   0  -0.098   4.4477   0.4910  -0.0180
 09Z  C3    C  CH3   0  -0.671   5.3561   1.6106   0.4634
 09Z  N4    N  NH1   0  -0.636   3.0714   0.9779  -0.0386
 09Z  C5    C  CR5   0   0.368   2.0131   0.1848   0.0600
 09Z  N6    N  N     0  -0.480   2.0888  -1.1046   0.2832
 09Z  C7    C  CR5   0   0.588   0.8595  -1.6589   0.3624
 09Z  C8    C  CR5   0  -0.469  -0.2321  -0.7837   0.2065
 09Z  S9    S  S2    0   0.153   0.4024   0.8351  -0.0820
 09Z  N10   N  NH2   0  -0.824   0.7539  -2.9664   0.5798
 09Z  C11   C  C     0   0.359  -1.5971  -1.1505   0.2010
 09Z  C12   C  CR6   0  -0.124  -2.6259  -0.0759   0.0600
 09Z  C13   C  CR16  0  -0.183  -2.6314   1.0751   0.8398
 09Z  C14   C  CR16  0  -0.315  -3.6541   1.9948   0.6706
 09Z  C15   C  CR16  0  -0.061  -4.6298   1.7322  -0.2780
 09Z  N16   N  N     0  -0.401  -4.6423   0.6329  -1.0252
 09Z  C17   C  CR16  0  -0.074  -3.6704  -0.2492  -0.8464
 09Z  O18   O  O     0  -0.480  -1.9785  -2.3253   0.2875
 09Z  H1    H  HCH3  0   0.233   5.8890  -0.4092  -1.3485
 09Z  H1A   H  HCH3  0   0.239   4.2209  -0.8485  -1.7119
 09Z  H1B   H  HCH3  0   0.225   4.8241   0.7599  -2.1344
 09Z  H2    H  HCH1  0   0.255   4.4839  -0.3274   0.7024
 09Z  H3    H  HCH3  0   0.230   5.3487   2.4535  -0.2313
 09Z  H3A   H  HCH3  0   0.244   5.0576   1.9718   1.4475
 09Z  H3B   H  HCH3  0   0.245   6.3817   1.2500   0.5322
 09Z  HN4   H  HNH1  0   0.411   2.9251   1.9468  -0.2776
 09Z  HN10  H  HNH2  0   0.403   1.5801  -3.5274   0.6915
 09Z  HN1A  H  HNH2  0   0.414  -0.1553  -3.3957   0.6160
 09Z  H13   H  HCR6  0   0.283  -1.8668   1.2442   1.5880
 09Z  H14   H  HCR6  0   0.278  -3.6985   2.8965   1.2651
 09Z  H15   H  HCR6  0   0.270  -5.4383   2.4368  -0.4375
 09Z  H17   H  HCR6  0   0.268  -3.7066  -1.1406  -1.4634

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
 09Z  C1   C2    single    1.523  0.020  1.523
 09Z  C2   C3    single    1.520  0.020  1.520
 09Z  C2   N4    single    1.460  0.020  1.460
 09Z  N4   C5    single    1.326  0.020  1.326
 09Z  C5   N6    aromatic  1.311  0.020  1.311
 09Z  C5   S9    aromatic  1.743  0.020  1.743
 09Z  N6   C7    aromatic  1.351  0.020  1.351
 09Z  C7   C8    aromatic  1.408  0.020  1.408
 09Z  C7   N10   single    1.330  0.020  1.330
 09Z  C8   S9    aromatic  1.763  0.020  1.763
 09Z  C8   C11   single    1.413  0.020  1.413
 09Z  C11  C12   single    1.494  0.020  1.494
 09Z  C11  O18   double    1.238  0.020  1.238
 09Z  C12  C13   aromatic  1.390  0.020  1.390
 09Z  C12  C17   aromatic  1.394  0.020  1.394
 09Z  C13  C14   aromatic  1.386  0.020  1.386
 09Z  C14  C15   aromatic  1.386  0.020  1.386
 09Z  C15  N16   aromatic  1.329  0.020  1.329
 09Z  N16  C17   aromatic  1.325  0.020  1.325
 09Z  C1   H1    single    0.970  0.020  1.090
 09Z  C1   H1A   single    0.970  0.020  1.090
 09Z  C1   H1B   single    0.970  0.020  1.090
 09Z  C2   H2    single    0.970  0.020  1.090
 09Z  C3   H3    single    0.970  0.020  1.090
 09Z  C3   H3A   single    0.970  0.020  1.090
 09Z  C3   H3B   single    0.970  0.020  1.090
 09Z  N4   HN4   single    0.860  0.020  1.020
 09Z  N10  HN10  single    0.860  0.020  1.020
 09Z  N10  HN1A  single    0.860  0.020  1.020
 09Z  C13  H13   single    0.930  0.020  1.080
 09Z  C14  H14   single    0.930  0.020  1.080
 09Z  C15  H15   single    0.930  0.020  1.080
 09Z  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
 09Z  H1B   C1   H1A   108.41  3.000
 09Z  H1B   C1   H1    108.08  3.000
 09Z  H1A   C1   H1    107.90  3.000
 09Z  H1B   C1   C2    110.83  3.000
 09Z  H1A   C1   C2    111.31  3.000
 09Z  H1    C1   C2    110.21  3.000
 09Z  H2    C2   N4    106.90  3.000
 09Z  H2    C2   C3    108.88  3.000
 09Z  N4    C2   C3    108.79  3.000
 09Z  H2    C2   C1    109.02  3.000
 09Z  N4    C2   C1    111.16  3.000
 09Z  C3    C2   C1    111.94  3.000
 09Z  H3B   C3   H3A   108.09  3.000
 09Z  H3B   C3   H3    107.57  3.000
 09Z  H3A   C3   H3    108.46  3.000
 09Z  H3B   C3   C2    109.81  3.000
 09Z  H3A   C3   C2    111.50  3.000
 09Z  H3    C3   C2    111.28  3.000
 09Z  HN4   N4   C5    118.45  3.000
 09Z  HN4   N4   C2    117.42  3.000
 09Z  C5    N4   C2    123.49  3.000
 09Z  S9    C5   N6    115.75  3.000
 09Z  S9    C5   N4    120.55  3.000
 09Z  N6    C5   N4    123.70  3.000
 09Z  C7    N6   C5    111.16  3.000
 09Z  N10   C7   C8    124.60  3.000
 09Z  N10   C7   N6    119.04  3.000
 09Z  C8    C7   N6    116.36  3.000
 09Z  C11   C8   S9    125.83  3.000
 09Z  C11   C8   C7    126.01  3.000
 09Z  S9    C8   C7    108.06  3.000
 09Z  C8    S9   C5     88.66  3.000
 09Z  HN1A  N10  HN10  120.05  3.000
 09Z  HN1A  N10  C7    119.82  3.000
 09Z  HN10  N10  C7    120.12  3.000
 09Z  O18   C11  C12   118.48  3.000
 09Z  O18   C11  C8    122.92  3.000
 09Z  C12   C11  C8    118.60  3.000
 09Z  C17   C12  C13   117.69  3.000
 09Z  C17   C12  C11   119.20  3.000
 09Z  C13   C12  C11   123.03  3.000
 09Z  H13   C13  C14   120.11  3.000
 09Z  H13   C13  C12   120.93  3.000
 09Z  C14   C13  C12   118.94  3.000
 09Z  H14   C14  C15   120.37  3.000
 09Z  H14   C14  C13   121.12  3.000
 09Z  C15   C14  C13   118.51  3.000
 09Z  H15   C15  N16   116.60  3.000
 09Z  H15   C15  C14   120.16  3.000
 09Z  N16   C15  C14   123.23  3.000
 09Z  C17   N16  C15   117.90  3.000
 09Z  H17   C17  N16   116.48  3.000
 09Z  H17   C17  C12   119.81  3.000
 09Z  N16   C17  C12   123.70  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
 09Z  CONST_01  C8    C7   N6   C5     0.00   0.0  0
 09Z  CONST_02  C7    C8   S9   C5     0.00   0.0  0
 09Z  CONST_03  C8    S9   C5   N6     0.00   0.0  0
 09Z  CONST_04  S9    C8   C7   N6     0.00   0.0  0
 09Z  CONST_05  S9    C5   N6   C7     0.00   0.0  0
 09Z  CONST_06  C15   C14  C13  C12    0.00   0.0  0
 09Z  CONST_07  C15   N16  C17  C12    0.00   0.0  0
 09Z  CONST_08  N16   C17  C12  C13    0.00   0.0  0
 09Z  CONST_09  N16   C15  C14  C13    0.00   0.0  0
 09Z  CONST_10  C17   C12  C13  C14    0.00   0.0  0
 09Z  CONST_11  C17   N16  C15  C14    0.00   0.0  0
 09Z  CONST_12  C7    N6   C5   N4   180.00   0.0  0
 09Z  CONST_13  C8    S9   C5   N4   180.00   0.0  0
 09Z  CONST_14  N10   C7   N6   C5   180.00   0.0  0
 09Z  CONST_15  C11   C8   S9   C5   180.00   0.0  0
 09Z  CONST_16  C11   C8   C7   N6   180.00   0.0  0
 09Z  CONST_17  N10   C7   C8   S9   180.00   0.0  0
 09Z  CONST_18  C14   C13  C12  C11  180.00   0.0  0
 09Z  CONST_19  N16   C17  C12  C11  180.00   0.0  0
 09Z  CONST_20  H14   C14  C13  C12  180.00   0.0  0
 09Z  CONST_21  H17   C17  C12  C13  180.00   0.0  0
 09Z  CONST_22  H15   C15  C14  C13  180.00   0.0  0
 09Z  CONST_23  H13   C13  C14  C15  180.00   0.0  0
 09Z  CONST_24  N6    C5   N4   C2     0.00   0.0  0
 09Z  CONST_25  S9    C5   N4   C2   180.00   0.0  0
 09Z  CONST_26  HN4   N4   C5   N6   180.00   0.0  0
 09Z  CONST_27  HN10  N10  C7   N6     0.00   0.0  0
 09Z  CONST_28  HN1A  N10  C7   N6   180.00   0.0  0
 09Z  Var_01    C12   C11  C8   C7   178.35  30.0  2
 09Z  Var_02    C13   C12  C11  C8   -49.90  30.0  2
 09Z  Var_03    C5    N4   C2   C1    81.21  30.0  3
 09Z  Var_04    H3    C3   C2   C1    59.44  30.0  3
 09Z  Var_05    H1    C1   C2   C3    59.15  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
 09Z  plan-1  N4    0.020
 09Z  plan-1  C5    0.020
 09Z  plan-1  N6    0.020
 09Z  plan-1  C7    0.020
 09Z  plan-1  C8    0.020
 09Z  plan-1  S9    0.020
 09Z  plan-1  N10   0.020
 09Z  plan-1  C11   0.020
 09Z  plan-2  C11   0.020
 09Z  plan-2  C12   0.020
 09Z  plan-2  C13   0.020
 09Z  plan-2  C14   0.020
 09Z  plan-2  C15   0.020
 09Z  plan-2  N16   0.020
 09Z  plan-2  C17   0.020
 09Z  plan-2  H13   0.020
 09Z  plan-2  H14   0.020
 09Z  plan-2  H15   0.020
 09Z  plan-2  H17   0.020
 09Z  plan-3  C2    0.020
 09Z  plan-3  N4    0.020
 09Z  plan-3  C5    0.020
 09Z  plan-3  HN4   0.020
 09Z  plan-4  C7    0.020
 09Z  plan-4  N10   0.020
 09Z  plan-4  HN10  0.020
 09Z  plan-4  HN1A  0.020
 09Z  plan-5  C8    0.020
 09Z  plan-5  C11   0.020
 09Z  plan-5  C12   0.020
 09Z  plan-5  O18   0.020

