# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:43:59 2021
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCc1csnc1)c2ccccc2OCC#N
#
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
 UHM  UHM  2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide  ligand  30  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UHM
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
 UHM  N1   N  N     0  -0.520  12.9570  -2.3070  22.0205
 UHM  C4   C  CR15  0  -0.486  11.3355  -1.1083  23.4437
 UHM  C5   C  CR6   0  -0.118   6.9712  -0.0396  20.3779
 UHM  C6   C  CR16  0  -0.266   7.3542  -0.2664  19.0591
 UHM  C7   C  CR16  0  -0.249   6.9250   0.5712  18.0397
 UHM  C8   C  CR16  0  -0.248   6.1119   1.6546  18.3361
 UHM  C10  C  CR6   0   0.327   6.1570   1.0577  20.6619
 UHM  N2   N  NS    0  -0.250   7.3881   4.2793  22.1675
 UHM  C12  C  CSP   0   0.113   7.1050   3.2022  22.4512
 UHM  C11  C  CH2   0  -0.266   6.7379   1.8249  22.8068
 UHM  O1   O  O2    0  -0.471   5.7506   1.3236  21.9423
 UHM  C9   C  CR16  0  -0.311   5.7364   1.9050  19.6490
 UHM  C    C  C     0   0.503   7.3672  -1.0076  21.4505
 UHM  O    O  O     0  -0.472   6.5466  -1.5251  22.1925
 UHM  N    N  NH1   0  -0.621   8.6842  -1.2508  21.5214
 UHM  C1   C  CH2   0  -0.324   9.2517  -2.1965  22.4660
 UHM  C2   C  CR5   0   0.055  10.7264  -1.9815  22.5885
 UHM  S    S  S2    0   0.402  13.0169  -1.1662  23.2137
 UHM  C3   C  CR15  0  -0.045  11.7124  -2.6347  21.7998
 UHM  H1   H  HCR5  0   0.311  10.8746  -0.4625  24.1774
 UHM  H2   H  HCR6  0   0.275   7.9763  -1.1208  18.8223
 UHM  H3   H  HCR6  0   0.268   7.2209   0.3728  17.0186
 UHM  H4   H  HCR6  0   0.271   5.7742   2.3150  17.5486
 UHM  H5   H  HCH2  0   0.324   6.3285   1.8226  23.8166
 UHM  H6   H  HCH2  0   0.286   7.6525   1.2240  22.8183
 UHM  H7   H  HCR6  0   0.277   5.1120   2.7556  19.8906
 UHM  H8   H  HNH1  0   0.416   9.3068  -0.7783  20.8852
 UHM  H9   H  HCH2  0   0.270   8.7708  -2.0638  23.4352
 UHM  H10  H  HCH2  0   0.267   9.0503  -3.2221  22.1459
 UHM  H11  H  HCR5  0   0.284  11.4919  -3.3795  21.0438

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
 UHM  C7   C8   aromatic  1.387  0.020  1.387
 UHM  C7   C6   aromatic  1.387  0.020  1.387
 UHM  C8   C9   aromatic  1.388  0.020  1.388
 UHM  C6   C5   aromatic  1.392  0.020  1.392
 UHM  C9   C10  aromatic  1.386  0.020  1.386
 UHM  C5   C10  aromatic  1.396  0.020  1.396
 UHM  C5   C    single    1.498  0.020  1.498
 UHM  C10  O1   single    1.369  0.020  1.369
 UHM  C    O    double    1.221  0.020  1.221
 UHM  C    N    single    1.341  0.020  1.341
 UHM  N    C1   single    1.452  0.020  1.452
 UHM  O1   C11  single    1.405  0.020  1.405
 UHM  C3   N1   aromatic  1.306  0.020  1.306
 UHM  C3   C2   aromatic  1.422  0.020  1.422
 UHM  C11  C12  single    1.469  0.020  1.469
 UHM  C12  N2   triple    1.149  0.020  1.149
 UHM  C1   C2   single    1.495  0.020  1.495
 UHM  N1   S    aromatic  1.652  0.020  1.652
 UHM  C2   C4   aromatic  1.366  0.020  1.366
 UHM  C4   S    aromatic  1.698  0.020  1.698
 UHM  C4   H1   single    0.930  0.020  1.080
 UHM  C6   H2   single    0.930  0.020  1.080
 UHM  C7   H3   single    0.930  0.020  1.080
 UHM  C8   H4   single    0.930  0.020  1.080
 UHM  C11  H5   single    0.970  0.020  1.090
 UHM  C11  H6   single    0.970  0.020  1.090
 UHM  C9   H7   single    0.930  0.020  1.080
 UHM  N    H8   single    0.860  0.020  1.020
 UHM  C1   H9   single    0.970  0.020  1.090
 UHM  C1   H10  single    0.970  0.020  1.090
 UHM  C3   H11  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
 UHM  C3   N1   S    109.26  3.000
 UHM  H1   C4   S    122.32  3.000
 UHM  H1   C4   C2   128.10  3.000
 UHM  S    C4   C2   109.58  3.000
 UHM  C    C5   C10  121.10  3.000
 UHM  C    C5   C6   120.03  3.000
 UHM  C10  C5   C6   118.78  3.000
 UHM  H2   C6   C7   119.56  3.000
 UHM  H2   C6   C5   119.59  3.000
 UHM  C7   C6   C5   120.84  3.000
 UHM  H3   C7   C8   120.37  3.000
 UHM  H3   C7   C6   119.89  3.000
 UHM  C8   C7   C6   119.74  3.000
 UHM  H4   C8   C9   119.59  3.000
 UHM  H4   C8   C7   120.29  3.000
 UHM  C9   C8   C7   120.11  3.000
 UHM  C9   C10  O1   118.33  3.000
 UHM  O1   C10  C5   121.07  3.000
 UHM  C9   C10  C5   120.60  3.000
 UHM  C11  C12  N2   180.00  3.000
 UHM  H6   C11  H5   107.64  3.000
 UHM  H6   C11  O1   113.44  3.000
 UHM  H5   C11  O1   107.79  3.000
 UHM  H6   C11  C12  107.97  3.000
 UHM  H5   C11  C12  108.67  3.000
 UHM  O1   C11  C12  111.18  3.000
 UHM  C11  O1   C10  115.85  3.000
 UHM  H7   C9   C10  119.49  3.000
 UHM  H7   C9   C8   120.59  3.000
 UHM  C10  C9   C8   119.92  3.000
 UHM  N    C    O    123.42  3.000
 UHM  N    C    C5   114.50  3.000
 UHM  O    C    C5   122.08  3.000
 UHM  H8   N    C1   118.33  3.000
 UHM  H8   N    C    119.22  3.000
 UHM  C1   N    C    122.43  3.000
 UHM  H10  C1   H9   107.06  3.000
 UHM  H10  C1   C2   109.92  3.000
 UHM  H9   C1   C2   110.17  3.000
 UHM  H10  C1   N    110.39  3.000
 UHM  H9   C1   N    109.07  3.000
 UHM  C2   C1   N    110.19  3.000
 UHM  C3   C2   C1   124.92  3.000
 UHM  C1   C2   C4   125.67  3.000
 UHM  C3   C2   C4   109.38  3.000
 UHM  C4   S    N1    94.91  3.000
 UHM  H11  C3   C2   124.17  3.000
 UHM  H11  C3   N1   118.96  3.000
 UHM  C2   C3   N1   116.87  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
 UHM  CONST_01  C4   C2   C3   N1      0.00   0.0  0
 UHM  CONST_02  C2   C4   S    N1      0.00   0.0  0
 UHM  CONST_03  C3   N1   S    C4      0.00   0.0  0
 UHM  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 UHM  CONST_05  C8   C9   C10  C5      0.00   0.0  0
 UHM  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 UHM  CONST_07  C9   C10  C5   C6      0.00   0.0  0
 UHM  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 UHM  CONST_09  C10  C5   C6   C7      0.00   0.0  0
 UHM  CONST_10  S    N1   C3   C2      0.00   0.0  0
 UHM  CONST_11  C3   C2   C4   S       0.00   0.0  0
 UHM  CONST_12  C1   C2   C3   N1    180.00   0.0  0
 UHM  CONST_13  O1   C10  C5   C6    180.00   0.0  0
 UHM  CONST_14  C    C5   C6   C7    180.00   0.0  0
 UHM  CONST_15  O1   C10  C9   C8    180.00   0.0  0
 UHM  CONST_16  C    C5   C10  C9    180.00   0.0  0
 UHM  CONST_17  S    C4   C2   C1    180.00   0.0  0
 UHM  CONST_18  H1   C4   S    N1    180.00   0.0  0
 UHM  CONST_19  H11  C3   C2   C4    180.00   0.0  0
 UHM  CONST_20  H3   C7   C6   C5    180.00   0.0  0
 UHM  CONST_21  H7   C9   C10  C5    180.00   0.0  0
 UHM  CONST_22  H4   C8   C7   C6    180.00   0.0  0
 UHM  CONST_23  H2   C6   C7   C8    180.00   0.0  0
 UHM  CONST_24  C1   N    C    C5    180.00   0.0  0
 UHM  CONST_25  H8   N    C    C5      0.00   0.0  0
 UHM  CONST_26  C1   N    C    O       0.00   0.0  0
 UHM  Var_01    N    C1   C2   C4     87.29  30.0  3
 UHM  Var_02    O    C    C5   C6   -125.47  30.0  2
 UHM  Var_03    C9   C10  O1   C11  -107.48  30.0  2
 UHM  Var_04    C12  C11  O1   C10    70.80  30.0  3
 UHM  Var_05    C2   C1   N    C    -164.04  30.0  3
 UHM  Var_06    O1   C11  C12  N2     -5.58  30.0  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
 UHM  plan-1  N1   0.020
 UHM  plan-1  C4   0.020
 UHM  plan-1  C1   0.020
 UHM  plan-1  C2   0.020
 UHM  plan-1  S    0.020
 UHM  plan-1  C3   0.020
 UHM  plan-1  H1   0.020
 UHM  plan-1  H11  0.020
 UHM  plan-2  C5   0.020
 UHM  plan-2  C6   0.020
 UHM  plan-2  C7   0.020
 UHM  plan-2  C8   0.020
 UHM  plan-2  C10  0.020
 UHM  plan-2  O1   0.020
 UHM  plan-2  C9   0.020
 UHM  plan-2  C    0.020
 UHM  plan-2  H2   0.020
 UHM  plan-2  H3   0.020
 UHM  plan-2  H4   0.020
 UHM  plan-2  H7   0.020
 UHM  plan-3  C5   0.020
 UHM  plan-3  C    0.020
 UHM  plan-3  O    0.020
 UHM  plan-3  N    0.020
 UHM  plan-3  C1   0.020
 UHM  plan-3  H8   0.020

