# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:27:03 2021
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1csc(N)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
 WUM  WUM  4-[(dimethylamino)methyl]-1,3-thiazol-2-amine  ligand  21  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WUM
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
 WUM  C01  C  CH3   0  -0.513  6.0290  -79.6384  19.4606
 WUM  N02  N  NT    0  -0.390  5.7245  -79.7871  20.8644
 WUM  C03  C  CH3   0  -0.512  4.4556  -80.4456  21.0831
 WUM  C04  C  CH2   0  -0.391  5.9045  -78.5626  21.6235
 WUM  C05  C  CR5   0   0.332  4.9785  -77.4284  21.2784
 WUM  C06  C  CR15  0  -0.562  5.2892  -76.4024  20.4508
 WUM  S07  S  S2    0   0.147  3.9321  -75.3404  20.2886
 WUM  C08  C  CR5   0   0.260  3.0401  -76.3793  21.3692
 WUM  N09  N  NH2   0  -0.817  1.7808  -76.0634  21.7573
 WUM  N10  N  N     0  -0.440  3.7057  -77.4066  21.7957
 WUM  H1   H  HCH3  0   0.227  7.0296  -79.2190  19.3373
 WUM  H2   H  HCH3  0   0.230  6.0209  -80.6177  18.9782
 WUM  H3   H  HCH3  0   0.196  5.3271  -78.9922  18.9136
 WUM  H5   H  HCH3  0   0.227  4.2675  -80.5460  22.1530
 WUM  H6   H  HCH3  0   0.197  3.5942  -79.9263  20.6422
 WUM  H7   H  HCH3  0   0.226  4.4901  -81.4496  20.6550
 WUM  H8   H  HCH2  0   0.246  5.7884  -78.7991  22.6852
 WUM  H9   H  HCH2  0   0.245  6.9356  -78.2296  21.4799
 WUM  H10  H  HCR5  0   0.292  6.2151  -76.2120  19.9320
 WUM  H11  H  HNH2  0   0.402  1.2391  -75.4504  21.1715
 WUM  H12  H  HNH2  0   0.399  1.2475  -76.8160  22.1636

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
 WUM  C01  N02  single    1.444  0.020  1.444
 WUM  S07  C06  aromatic  1.731  0.020  1.731
 WUM  S07  C08  aromatic  1.744  0.020  1.744
 WUM  C06  C05  aromatic  1.354  0.020  1.354
 WUM  N02  C03  single    1.446  0.020  1.446
 WUM  N02  C04  single    1.452  0.020  1.452
 WUM  C05  C04  single    1.504  0.020  1.504
 WUM  C05  N10  aromatic  1.374  0.020  1.374
 WUM  C08  N09  single    1.355  0.020  1.355
 WUM  C08  N10  aromatic  1.296  0.020  1.296
 WUM  C01  H1   single    0.970  0.020  1.090
 WUM  C01  H2   single    0.970  0.020  1.090
 WUM  C01  H3   single    0.970  0.020  1.090
 WUM  C03  H5   single    0.970  0.020  1.090
 WUM  C03  H6   single    0.970  0.020  1.090
 WUM  C03  H7   single    0.970  0.020  1.090
 WUM  C04  H8   single    0.970  0.020  1.090
 WUM  C04  H9   single    0.970  0.020  1.090
 WUM  C06  H10  single    0.930  0.020  1.080
 WUM  N09  H11  single    0.890  0.020  1.040
 WUM  N09  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
 WUM  H3   C01  H2   107.61  3.000
 WUM  H3   C01  H1   107.64  3.000
 WUM  H2   C01  H1   107.55  3.000
 WUM  H3   C01  N02  114.16  3.000
 WUM  H2   C01  N02  109.60  3.000
 WUM  H1   C01  N02  110.03  3.000
 WUM  C04  N02  C03  114.44  3.000
 WUM  C04  N02  C01  113.28  3.000
 WUM  C03  N02  C01  112.27  3.000
 WUM  H7   C03  H6   107.58  3.000
 WUM  H7   C03  H5   107.78  3.000
 WUM  H6   C03  H5   107.58  3.000
 WUM  H7   C03  N02  109.37  3.000
 WUM  H6   C03  N02  114.34  3.000
 WUM  H5   C03  N02  109.96  3.000
 WUM  H9   C04  H8   107.07  3.000
 WUM  H9   C04  C05  108.71  3.000
 WUM  H8   C04  C05  108.68  3.000
 WUM  H9   C04  N02  107.77  3.000
 WUM  H8   C04  N02  108.18  3.000
 WUM  C05  C04  N02  116.08  3.000
 WUM  N10  C05  C06  115.50  3.000
 WUM  N10  C05  C04  119.72  3.000
 WUM  C06  C05  C04  124.76  3.000
 WUM  H10  C06  S07  121.32  3.000
 WUM  H10  C06  C05  128.67  3.000
 WUM  S07  C06  C05  110.01  3.000
 WUM  C08  S07  C06   88.71  3.000
 WUM  N10  C08  N09  124.59  3.000
 WUM  N10  C08  S07  114.41  3.000
 WUM  N09  C08  S07  120.92  3.000
 WUM  H12  N09  H11  113.88  3.000
 WUM  H12  N09  C08  115.66  3.000
 WUM  H11  N09  C08  118.40  3.000
 WUM  C08  N10  C05  111.37  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
 WUM  CONST_01  C08  S07  C06  C05     0.00   0.0  0
 WUM  CONST_02  S07  C08  N10  C05     0.00   0.0  0
 WUM  CONST_03  N10  C08  S07  C06     0.00   0.0  0
 WUM  CONST_04  C08  N10  C05  C06     0.00   0.0  0
 WUM  CONST_05  N10  C05  C06  S07     0.00   0.0  0
 WUM  CONST_06  S07  C06  C05  C04   180.00   0.0  0
 WUM  CONST_07  C08  N10  C05  C04   180.00   0.0  0
 WUM  CONST_08  N09  C08  N10  C05   180.00   0.0  0
 WUM  CONST_09  N09  C08  S07  C06   180.00   0.0  0
 WUM  CONST_10  H10  C06  S07  C08   180.00   0.0  0
 WUM  Var_01    C06  C05  C04  N02   -97.57  30.0  1
 WUM  Var_02    C05  C04  N02  C01    65.31  30.0  3
 WUM  Var_03    H5   C03  N02  C01   179.51  30.0  3
 WUM  Var_04    H1   C01  N02  C03  -175.03  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
 WUM  plan-1  C04  0.020
 WUM  plan-1  C05  0.020
 WUM  plan-1  C06  0.020
 WUM  plan-1  S07  0.020
 WUM  plan-1  C08  0.020
 WUM  plan-1  N09  0.020
 WUM  plan-1  N10  0.020
 WUM  plan-1  H10  0.020
 WUM  plan-2  C08  0.020
 WUM  plan-2  N09  0.020
 WUM  plan-2  H11  0.020
 WUM  plan-2  H12  0.020

