# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:01:37 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C(=O)Nc1cccnc1C(=O)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
 HM5  HM5  3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide  ligand  37  21  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HM5
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
 HM5  S     S  S2    0   0.214   3.9023   0.8766   9.1072
 HM5  N1    N  N     0  -0.396   1.9689   0.5982   7.4450
 HM5  N2    N  NH1   0  -0.717   3.9907   1.4101   6.4840
 HM5  N3    N  N     0  -0.443   5.9007   2.2475   4.9643
 HM5  N4    N  NH1   0  -0.778   3.3655   2.1232   2.3508
 HM5  C1    C  CR15  0  -0.509   2.3957   0.2927   9.6960
 HM5  C2    C  CR15  0  -0.006   1.5100   0.2159   8.6752
 HM5  C3    C  CR5   0   0.293   3.2031   0.9670   7.5186
 HM5  C4    C  C     0   0.585   3.6244   1.5758   5.1867
 HM5  C5    C  CR6   0   0.018   4.7479   2.0689   4.3276
 HM5  C6    C  CR16  0  -0.072   6.9625   2.6744   4.3148
 HM5  C7    C  CR16  0  -0.305   6.9154   2.9467   2.9528
 HM5  C8    C  CR16  0  -0.210   5.7336   2.7725   2.2658
 HM5  C9    C  CR6   0   0.342   4.5948   2.3229   2.9501
 HM5  C10   C  C     0   0.608   2.9840   2.3432   1.0565
 HM5  C11   C  CT    0  -0.274   1.5100   2.0255   0.7859
 HM5  C12   C  CH3   0  -0.642   0.6213   2.9066   1.6755
 HM5  C13   C  CH3   0  -0.640   1.2375   0.5434   1.0794
 HM5  C14   C  CH3   0  -0.629   1.1900   2.3153  -0.6781
 HM5  O1    O  O     0  -0.454   2.5043   1.3488   4.7587
 HM5  O2    O  O     0  -0.447   3.7403   2.7520   0.1980
 HM5  HN2   H  HNH1  0   0.436   4.9593   1.6502   6.6720
 HM5  HN4   H  HNH1  0   0.442   2.6597   1.7855   2.9978
 HM5  H1    H  HCR5  0   0.311   2.2544   0.0463  10.7356
 HM5  H2    H  HCR5  0   0.276   0.4890  -0.1224   8.7769
 HM5  H6    H  HCR6  0   0.278   7.8742   2.8035   4.8843
 HM5  H7    H  HCR6  0   0.285   7.7994   3.2928   2.4357
 HM5  H8    H  HCR6  0   0.306   5.6896   2.9802   1.2105
 HM5  H121  H  HCH3  0   0.229   0.7539   2.7115   2.7406
 HM5  H122  H  HCH3  0   0.244  -0.4271   2.7144   1.4439
 HM5  H123  H  HCH3  0   0.242   0.8118   3.9672   1.5043
 HM5  H131  H  HCH3  0   0.230   1.3864   0.2802   2.1275
 HM5  H132  H  HCH3  0   0.242   1.8743  -0.1072   0.4783
 HM5  H133  H  HCH3  0   0.244   0.1996   0.3126   0.8362
 HM5  H141  H  HCH3  0   0.233   1.3517   3.3636  -0.9299
 HM5  H142  H  HCH3  0   0.231   0.1400   2.0879  -0.8660
 HM5  H143  H  HCH3  0   0.233   1.7883   1.7078  -1.3570

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
 HM5  S    C3    aromatic  1.738  0.020  1.738
 HM5  S    C1    aromatic  1.720  0.020  1.720
 HM5  N1   C3    aromatic  1.290  0.020  1.290
 HM5  N1   C2    aromatic  1.368  0.020  1.368
 HM5  N2   C4    single    1.358  0.020  1.358
 HM5  N2   C3    single    1.374  0.020  1.374
 HM5  N2   HN2   single    0.860  0.020  1.020
 HM5  N3   C6    aromatic  1.316  0.020  1.316
 HM5  N3   C5    aromatic  1.329  0.020  1.329
 HM5  N4   C9    single    1.382  0.020  1.382
 HM5  N4   C10   single    1.367  0.020  1.367
 HM5  N4   HN4   single    0.860  0.020  1.020
 HM5  C1   C2    aromatic  1.354  0.020  1.354
 HM5  C1   H1    single    0.930  0.020  1.080
 HM5  C2   H2    single    0.930  0.020  1.080
 HM5  C4   C5    single    1.498  0.020  1.498
 HM5  C4   O1    double    1.220  0.020  1.220
 HM5  C5   C9    aromatic  1.409  0.020  1.409
 HM5  C6   C7    aromatic  1.390  0.020  1.390
 HM5  C6   H6    single    0.930  0.020  1.080
 HM5  C7   C8    aromatic  1.378  0.020  1.378
 HM5  C7   H7    single    0.930  0.020  1.080
 HM5  C8   C9    aromatic  1.403  0.020  1.403
 HM5  C8   H8    single    0.930  0.020  1.080
 HM5  C10  O2    double    1.215  0.020  1.215
 HM5  C10  C11   single    1.532  0.020  1.532
 HM5  C11  C13   single    1.535  0.020  1.535
 HM5  C11  C12   single    1.535  0.020  1.535
 HM5  C11  C14   single    1.526  0.020  1.526
 HM5  C12  H121  single    0.970  0.020  1.090
 HM5  C12  H122  single    0.970  0.020  1.090
 HM5  C12  H123  single    0.970  0.020  1.090
 HM5  C13  H131  single    0.970  0.020  1.090
 HM5  C13  H132  single    0.970  0.020  1.090
 HM5  C13  H133  single    0.970  0.020  1.090
 HM5  C14  H141  single    0.970  0.020  1.090
 HM5  C14  H142  single    0.970  0.020  1.090
 HM5  C14  H143  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
 HM5  C3    S    C1     88.75  3.000
 HM5  C3    N1   C2    110.46  3.000
 HM5  HN2   N2   C4    113.91  3.000
 HM5  HN2   N2   C3    118.93  3.000
 HM5  C4    N2   C3    127.16  3.000
 HM5  C6    N3   C5    120.47  3.000
 HM5  HN4   N4   C10   117.57  3.000
 HM5  HN4   N4   C9    112.96  3.000
 HM5  C10   N4   C9    129.45  3.000
 HM5  H1    C1   C2    128.95  3.000
 HM5  H1    C1   S     121.52  3.000
 HM5  C2    C1   S     109.53  3.000
 HM5  H2    C2   C1    124.42  3.000
 HM5  H2    C2   N1    119.29  3.000
 HM5  C1    C2   N1    116.29  3.000
 HM5  N2    C3   N1    126.71  3.000
 HM5  N2    C3   S     118.33  3.000
 HM5  N1    C3   S     114.97  3.000
 HM5  O1    C4   C5    123.26  3.000
 HM5  O1    C4   N2    124.04  3.000
 HM5  C5    C4   N2    112.69  3.000
 HM5  C9    C5   C4    122.59  3.000
 HM5  C9    C5   N3    122.57  3.000
 HM5  C4    C5   N3    114.84  3.000
 HM5  H6    C6   C7    121.38  3.000
 HM5  H6    C6   N3    117.29  3.000
 HM5  C7    C6   N3    121.33  3.000
 HM5  H7    C7   C8    120.22  3.000
 HM5  H7    C7   C6    120.25  3.000
 HM5  C8    C7   C6    119.53  3.000
 HM5  H8    C8   C9    120.46  3.000
 HM5  H8    C8   C7    119.96  3.000
 HM5  C9    C8   C7    119.58  3.000
 HM5  C8    C9   C5    116.52  3.000
 HM5  C8    C9   N4    123.84  3.000
 HM5  C5    C9   N4    119.63  3.000
 HM5  O2    C10  C11   122.96  3.000
 HM5  C11   C10  N4    113.73  3.000
 HM5  O2    C10  N4    123.32  3.000
 HM5  C14   C11  C13   109.23  3.000
 HM5  C14   C11  C12   108.99  3.000
 HM5  C13   C11  C12   109.91  3.000
 HM5  C14   C11  C10   109.37  3.000
 HM5  C12   C11  C10   109.61  3.000
 HM5  C13   C11  C10   109.71  3.000
 HM5  H123  C12  H122  107.81  3.000
 HM5  H123  C12  H121  107.81  3.000
 HM5  H122  C12  H121  107.01  3.000
 HM5  H123  C12  C11   111.46  3.000
 HM5  H122  C12  C11   109.40  3.000
 HM5  H121  C12  C11   113.12  3.000
 HM5  H133  C13  H132  107.85  3.000
 HM5  H133  C13  H131  107.05  3.000
 HM5  H132  C13  H131  107.81  3.000
 HM5  H133  C13  C11   109.30  3.000
 HM5  H132  C13  C11   111.51  3.000
 HM5  H131  C13  C11   113.10  3.000
 HM5  H143  C14  H142  107.75  3.000
 HM5  H143  C14  H141  108.11  3.000
 HM5  H142  C14  H141  107.67  3.000
 HM5  H143  C14  C11   112.12  3.000
 HM5  H142  C14  C11   109.11  3.000
 HM5  H141  C14  C11   111.90  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
 HM5  CONST_01  C2    N1   C3   S      0.00   0.0  0
 HM5  CONST_02  N1    C2   C1   S      0.00   0.0  0
 HM5  CONST_03  C1    S    C3   N1     0.00   0.0  0
 HM5  CONST_04  C8    C7   C6   N3     0.00   0.0  0
 HM5  CONST_05  C8    C9   C5   N3     0.00   0.0  0
 HM5  CONST_06  C3    N1   C2   C1     0.00   0.0  0
 HM5  CONST_07  C3    S    C1   C2     0.00   0.0  0
 HM5  CONST_08  C7    C6   N3   C5     0.00   0.0  0
 HM5  CONST_09  C7    C8   C9   C5     0.00   0.0  0
 HM5  CONST_10  C9    C5   N3   C6     0.00   0.0  0
 HM5  CONST_11  C9    C8   C7   C6     0.00   0.0  0
 HM5  CONST_12  C1    S    C3   N2   180.00   0.0  0
 HM5  CONST_13  C2    N1   C3   N2   180.00   0.0  0
 HM5  CONST_14  N4    C9   C5   N3   180.00   0.0  0
 HM5  CONST_15  C7    C8   C9   N4   180.00   0.0  0
 HM5  CONST_16  C6    N3   C5   C4   180.00   0.0  0
 HM5  CONST_17  C8    C9   C5   C4   180.00   0.0  0
 HM5  CONST_18  H2    C2   C1   S    180.00   0.0  0
 HM5  CONST_19  H1    C1   C2   N1   180.00   0.0  0
 HM5  CONST_20  H7    C7   C6   N3   180.00   0.0  0
 HM5  CONST_21  H6    C6   N3   C5   180.00   0.0  0
 HM5  CONST_22  H8    C8   C9   C5   180.00   0.0  0
 HM5  CONST_23  C5    C4   N2   C3   180.00   0.0  0
 HM5  CONST_24  C4    N2   C3   S    180.00   0.0  0
 HM5  CONST_25  C4    N2   C3   N1     0.00   0.0  0
 HM5  CONST_26  C10   N4   C9   C5   180.00   0.0  0
 HM5  CONST_27  C10   N4   C9   C8     0.00   0.0  0
 HM5  CONST_28  HN2   N2   C3   S      0.00   0.0  0
 HM5  CONST_29  HN4   N4   C9   C5     0.00   0.0  0
 HM5  CONST_30  O1    C4   N2   C3     0.00   0.0  0
 HM5  CONST_31  O2    C10  N4   C9     0.00   0.0  0
 HM5  CONST_32  C11   C10  N4   C9   180.00   0.0  0
 HM5  Var_01    N3    C5   C4   N2     0.59  30.0  2
 HM5  Var_02    C13   C11  C10  N4   -60.65  30.0  3
 HM5  Var_03    H131  C13  C11  C10   63.73  30.0  3
 HM5  Var_04    H121  C12  C11  C10  -63.68  30.0  3
 HM5  Var_05    H141  C14  C11  C10  -60.95  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
 HM5  plan-1  S    0.020
 HM5  plan-1  N1   0.020
 HM5  plan-1  N2   0.020
 HM5  plan-1  C1   0.020
 HM5  plan-1  C2   0.020
 HM5  plan-1  C3   0.020
 HM5  plan-1  H1   0.020
 HM5  plan-1  H2   0.020
 HM5  plan-2  N3   0.020
 HM5  plan-2  N4   0.020
 HM5  plan-2  C4   0.020
 HM5  plan-2  C5   0.020
 HM5  plan-2  C6   0.020
 HM5  plan-2  C7   0.020
 HM5  plan-2  C8   0.020
 HM5  plan-2  C9   0.020
 HM5  plan-2  H6   0.020
 HM5  plan-2  H7   0.020
 HM5  plan-2  H8   0.020
 HM5  plan-3  N2   0.020
 HM5  plan-3  C3   0.020
 HM5  plan-3  C4   0.020
 HM5  plan-3  C5   0.020
 HM5  plan-3  O1   0.020
 HM5  plan-3  HN2  0.020
 HM5  plan-4  N4   0.020
 HM5  plan-4  C9   0.020
 HM5  plan-4  C10  0.020
 HM5  plan-4  C11  0.020
 HM5  plan-4  O2   0.020
 HM5  plan-4  HN4  0.020

