# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:24:45 2021
#   Inital geometry file: a 41 line input string
#   Ligand name: 5-(methoxymethyl)-1,3,4-thiadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1sc(N)nn1
#
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
 UVS  UVS  5-(methoxymethyl)-1,3,4-thiadiazol-2-amine  ligand  16  9  .  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_UVS
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
 UVS  N1  N  N     0  -0.317  -21.0034  11.2653  25.7177
 UVS  N   N  N     0  -0.238  -19.6889  11.5666  25.7996
 UVS  C   C  CH3   0  -0.405  -18.0190  14.7355  24.7458
 UVS  O   O  O2    0  -0.471  -17.9773  14.5999  26.1492
 UVS  C1  C  CH2   0  -0.230  -18.0773  13.2723  26.5828
 UVS  C2  C  CR5   0   0.033  -19.4381  12.7009  26.3444
 UVS  C3  C  CR5   0   0.293  -21.7626  12.2094  26.1942
 UVS  N2  N  NH2   0  -0.816  -23.1096  12.1911  26.1628
 UVS  S   S  S2    0   0.154  -20.8729  13.5707  26.8064
 UVS  H1  H  HCH3  0   0.242  -17.8427  15.7838  24.5117
 UVS  H2  H  HCH3  0   0.214  -17.2451  14.1329  24.2582
 UVS  H3  H  HCH3  0   0.213  -18.9892  14.4489  24.3256
 UVS  H4  H  HCH2  0   0.242  -17.3472  12.6140  26.0952
 UVS  H5  H  HCH2  0   0.268  -17.8609  13.2747  27.6537
 UVS  H6  H  HNH2  0   0.405  -23.5332  11.3033  25.9420
 UVS  H7  H  HNH2  0   0.411  -23.6176  12.7358  26.8393

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
 UVS  C   O   single    1.411  0.020  1.411
 UVS  N1  N   aromatic  1.351  0.020  1.351
 UVS  N1  C3  aromatic  1.302  0.020  1.302
 UVS  N   C2  aromatic  1.283  0.020  1.283
 UVS  O   C1  single    1.400  0.020  1.400
 UVS  C3  N2  single    1.347  0.020  1.347
 UVS  C3  S   aromatic  1.738  0.020  1.738
 UVS  C2  C1  single    1.495  0.020  1.495
 UVS  C2  S   aromatic  1.740  0.020  1.740
 UVS  C   H1  single    0.970  0.020  1.090
 UVS  C   H2  single    0.970  0.020  1.090
 UVS  C   H3  single    0.970  0.020  1.090
 UVS  C1  H4  single    0.970  0.020  1.090
 UVS  C1  H5  single    0.970  0.020  1.090
 UVS  N2  H6  single    0.890  0.020  1.040
 UVS  N2  H7  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
 UVS  C3  N1  N   112.55  3.000
 UVS  C2  N   N1  114.39  3.000
 UVS  H3  C   H2  108.12  3.000
 UVS  H3  C   H1  108.24  3.000
 UVS  H2  C   H1  108.64  3.000
 UVS  H3  C   O   112.50  3.000
 UVS  H2  C   O   111.66  3.000
 UVS  H1  C   O   107.57  3.000
 UVS  C1  O   C   113.40  3.000
 UVS  H5  C1  H4  107.76  3.000
 UVS  H5  C1  C2  109.72  3.000
 UVS  H4  C1  C2  107.78  3.000
 UVS  H5  C1  O   106.70  3.000
 UVS  H4  C1  O   112.56  3.000
 UVS  C2  C1  O   112.21  3.000
 UVS  S   C2  C1  121.13  3.000
 UVS  S   C2  N   113.17  3.000
 UVS  C1  C2  N   125.70  3.000
 UVS  S   C3  N2  122.05  3.000
 UVS  S   C3  N1  113.49  3.000
 UVS  N2  C3  N1  124.38  3.000
 UVS  H7  N2  H6  114.31  3.000
 UVS  H7  N2  C3  118.80  3.000
 UVS  H6  N2  C3  115.92  3.000
 UVS  C3  S   C2   86.39  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
 UVS  CONST_01  S   C2  N   N1     0.00   0.0  0
 UVS  CONST_02  C2  S   C3  N1     0.00   0.0  0
 UVS  CONST_03  S   C3  N1  N      0.00   0.0  0
 UVS  CONST_04  C3  S   C2  N      0.00   0.0  0
 UVS  CONST_05  C3  N1  N   C2     0.00   0.0  0
 UVS  CONST_06  C1  C2  N   N1   180.00   0.0  0
 UVS  CONST_07  N2  C3  N1  N    180.00   0.0  0
 UVS  CONST_08  C3  S   C2  C1   180.00   0.0  0
 UVS  CONST_09  N2  C3  S   C2   180.00   0.0  0
 UVS  CONST_10  H6  N2  C3  N1     0.00   0.0  0
 UVS  Var_01    O   C1  C2  N    131.69  30.0  2
 UVS  Var_02    C2  C1  O   C    -69.40  30.0  3
 UVS  Var_03    H1  C   O   C1  -174.87  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
 UVS  plan-1  N1  0.020
 UVS  plan-1  N   0.020
 UVS  plan-1  C1  0.020
 UVS  plan-1  C2  0.020
 UVS  plan-1  C3  0.020
 UVS  plan-1  N2  0.020
 UVS  plan-1  S   0.020
 UVS  plan-2  C3  0.020
 UVS  plan-2  N2  0.020
 UVS  plan-2  H6  0.020
 UVS  plan-2  H7  0.020

