# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:38:55 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(c(C)n1)c2cc(CN)[nH]n2
#
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
 O01  O01  1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methanamine  ligand  26  14  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O01
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
 O01  N3   N  N     0  -0.395  -3.0379   0.7488   0.0075
 O01  C4   C  CR5   0   0.063  -3.0616  -0.5167   0.2708
 O01  C6   C  CH3   0  -0.726  -4.2964  -1.3327   0.4226
 O01  C7   C  CH3   0  -0.732  -1.5820   2.6915  -0.3977
 O01  C8   C  CR5   0   0.246   0.6713   0.4513   0.0838
 O01  C1   C  CR5   0  -0.324  -0.7752   0.3180   0.1058
 O01  C11  C  CR5   0   0.399   2.8402   0.0608  -0.0705
 O01  C12  C  CR15  0  -0.537   1.6197  -0.5689  -0.1480
 O01  C2   C  CR5   0   0.326  -1.7632   1.2434  -0.0913
 O01  N10  N  NR15  0  -0.477   2.5677   1.3512   0.1934
 O01  N14  N  NH2   0  -0.792   4.2625  -1.8892  -0.0138
 O01  N9   N  N     0  -0.300   1.2702   1.6144   0.2957
 O01  S5   S  S2    0   0.204  -1.4936  -1.2219   0.4268
 O01  H1   H  HCH3  0   0.265  -4.3664  -2.0924  -0.3566
 O01  H2   H  HCH3  0   0.264  -4.3187  -1.8467   1.3837
 O01  H3   H  HCH3  0   0.265  -5.1702  -0.6885   0.3543
 O01  H4   H  HCH3  0   0.248  -1.7006   3.2999   0.5014
 O01  H5   H  HCH3  0   0.248  -0.5941   2.8988  -0.7994
 O01  H6   H  HCH3  0   0.244  -2.3327   3.0215  -1.1152
 O01  H7   H  HCH2  0   0.257   4.5459  -0.2730  -1.2767
 O01  H8   H  HCH2  0   0.228   4.9121   0.1215   0.3881
 O01  H9   H  HCR5  0   0.264   1.4427  -1.6108  -0.3564
 O01  H10  H  HNR5  0   0.417   3.2326   2.0960   0.3292
 O01  H11  H  HNH2  0   0.359   5.1755  -2.2455  -0.2631
 O01  H12  H  HNH2  0   0.349   4.1481  -2.0760   0.9741
 O01  C13  C  CH2   0  -0.366   4.2283  -0.4589  -0.2469

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
 O01  C6   C4   single    1.488  0.020  1.488
 O01  N3   C4   aromatic  1.293  0.020  1.293
 O01  N3   C2   aromatic  1.371  0.020  1.371
 O01  C4   S5   aromatic  1.726  0.020  1.726
 O01  C2   C7   single    1.491  0.020  1.491
 O01  C2   C1   aromatic  1.368  0.020  1.368
 O01  S5   C1   aromatic  1.729  0.020  1.729
 O01  C1   C8   single    1.453  0.020  1.453
 O01  C8   C12  aromatic  1.412  0.020  1.412
 O01  C8   N9   aromatic  1.325  0.020  1.325
 O01  C12  C11  aromatic  1.376  0.020  1.376
 O01  N9   N10  aromatic  1.328  0.020  1.328
 O01  C11  N10  aromatic  1.345  0.020  1.345
 O01  C11  C13  single    1.493  0.020  1.493
 O01  C13  N14  single    1.450  0.020  1.450
 O01  C6   H1   single    0.970  0.020  1.090
 O01  C6   H2   single    0.970  0.020  1.090
 O01  C6   H3   single    0.970  0.020  1.090
 O01  C7   H4   single    0.970  0.020  1.090
 O01  C7   H5   single    0.970  0.020  1.090
 O01  C7   H6   single    0.970  0.020  1.090
 O01  C13  H7   single    0.970  0.020  1.090
 O01  C13  H8   single    0.970  0.020  1.090
 O01  C12  H9   single    0.930  0.020  1.080
 O01  N10  H10  single    0.860  0.020  1.020
 O01  N14  H11  single    0.890  0.020  1.040
 O01  N14  H12  single    0.890  0.020  1.040

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
 O01  C2   N3   C4   112.64  3.000
 O01  S5   C4   C6   121.37  3.000
 O01  S5   C4   N3   113.68  3.000
 O01  C6   C4   N3   124.95  3.000
 O01  H3   C6   H2   108.56  3.000
 O01  H3   C6   H1   108.43  3.000
 O01  H2   C6   H1   107.47  3.000
 O01  H3   C6   C4   109.60  3.000
 O01  H2   C6   C4   111.44  3.000
 O01  H1   C6   C4   111.25  3.000
 O01  H6   C7   H5   108.98  3.000
 O01  H6   C7   H4   107.37  3.000
 O01  H5   C7   H4   107.26  3.000
 O01  H6   C7   C2   110.23  3.000
 O01  H5   C7   C2   111.83  3.000
 O01  H4   C7   C2   111.02  3.000
 O01  N9   C8   C12  110.90  3.000
 O01  N9   C8   C1   121.87  3.000
 O01  C12  C8   C1   127.22  3.000
 O01  S5   C1   C2   109.21  3.000
 O01  S5   C1   C8   119.88  3.000
 O01  C2   C1   C8   130.91  3.000
 O01  N10  C11  C12  105.69  3.000
 O01  N10  C11  C13  123.07  3.000
 O01  C12  C11  C13  131.23  3.000
 O01  H9   C12  C11  126.83  3.000
 O01  H9   C12  C8   128.33  3.000
 O01  C11  C12  C8   104.83  3.000
 O01  C1   C2   C7   126.78  3.000
 O01  C1   C2   N3   114.65  3.000
 O01  C7   C2   N3   118.56  3.000
 O01  H10  N10  N9   119.20  3.000
 O01  H10  N10  C11  127.01  3.000
 O01  N9   N10  C11  113.78  3.000
 O01  H12  N14  H11  106.13  3.000
 O01  H12  N14  C13  109.66  3.000
 O01  H11  N14  C13  109.22  3.000
 O01  N10  N9   C8   104.79  3.000
 O01  C1   S5   C4    89.82  3.000
 O01  H8   C13  H7   105.88  3.000
 O01  H8   C13  N14  114.43  3.000
 O01  H7   C13  N14  108.20  3.000
 O01  H8   C13  C11  109.06  3.000
 O01  H7   C13  C11  108.79  3.000
 O01  N14  C13  C11  110.27  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
 O01  CONST_01  C1   S5   C4   N3     0.00   0.0  0
 O01  CONST_02  S5   C1   C2   N3     0.00   0.0  0
 O01  CONST_03  C8   C1   C2   N3   180.00   0.0  0
 O01  CONST_04  C1   C2   N3   C4     0.00   0.0  0
 O01  CONST_05  C2   C1   S5   C4     0.00   0.0  0
 O01  CONST_06  C8   C1   S5   C4   180.00   0.0  0
 O01  CONST_07  N10  C11  C12  C8     0.00   0.0  0
 O01  CONST_08  C11  N10  N9   C8     0.00   0.0  0
 O01  CONST_09  C11  C12  C8   C1   180.00   0.0  0
 O01  CONST_10  N10  N9   C8   C1   180.00   0.0  0
 O01  CONST_11  N9   C8   C12  C11    0.00   0.0  0
 O01  CONST_14  N10  N9   C8   C12    0.00   0.0  0
 O01  CONST_15  N9   N10  C11  C12    0.00   0.0  0
 O01  CONST_16  S5   C4   N3   C2     0.00   0.0  0
 O01  CONST_19  C7   C2   N3   C4   180.00   0.0  0
 O01  CONST_20  C2   N3   C4   C6   180.00   0.0  0
 O01  CONST_21  C1   S5   C4   C6   180.00   0.0  0
 O01  CONST_22  S5   C1   C2   C7   180.00   0.0  0
 O01  CONST_23  C8   C1   C2   C7     0.00   0.0  0
 O01  CONST_24  C13  C11  C12  C8   180.00   0.0  0
 O01  CONST_25  N9   N10  C11  C13  180.00   0.0  0
 O01  CONST_26  H10  N10  N9   C8   180.00   0.0  0
 O01  CONST_27  H9   C12  C8   C1     0.00   0.0  0
 O01  Var_01    N14  C13  C11  C12  -22.86  30.0  2
 O01  Var_02    H1   C6   C4   N3   115.59  30.0  2
 O01  Var_03    H4   C7   C2   N3    80.82  30.0  2
 O01  Var_04    H11  N14  C13  C11  172.08  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
 O01  plan-1  N3   0.020
 O01  plan-1  C4   0.020
 O01  plan-1  C6   0.020
 O01  plan-1  C7   0.020
 O01  plan-1  C8   0.020
 O01  plan-1  C1   0.020
 O01  plan-1  C2   0.020
 O01  plan-1  S5   0.020
 O01  plan-2  C8   0.020
 O01  plan-2  C1   0.020
 O01  plan-2  C11  0.020
 O01  plan-2  C12  0.020
 O01  plan-2  N10  0.020
 O01  plan-2  N9   0.020
 O01  plan-2  H9   0.020
 O01  plan-2  H10  0.020
 O01  plan-2  C13  0.020

