# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:12:22 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCOCC1)c2csnn2
#
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
 S0V  S0V  morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone  ligand  22  13  .  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_S0V
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
 S0V  N1  N  N     0  -0.218   8.5123  24.9041   2.3379
 S0V  N3  N  NT    0  -0.465   9.4576  21.5211   1.8761
 S0V  C4  C  CH2   0  -0.336   9.0179  20.1346   1.9349
 S0V  C5  C  CH2   0  -0.184   8.5997  19.6652   0.5525
 S0V  C6  C  CH2   0  -0.175  10.0320  21.1903  -0.4637
 S0V  C7  C  CH2   0  -0.338  10.4980  21.7315   0.8805
 S0V  C1  C  CR15  0  -0.523  10.6240  24.2415   2.8706
 S0V  C2  C  CR5   0   0.176   9.3562  23.8569   2.5408
 S0V  C3  C  C     0   0.540   8.7832  22.4779   2.5364
 S0V  N2  N  N     0  -0.322   9.0452  26.0426   2.4702
 S0V  O1  O  O     0  -0.476   7.7555  22.2821   3.1666
 S0V  O2  O  O2    0  -0.479   9.6406  19.8404  -0.3828
 S0V  S1  S  S2    0   0.458  10.6687  25.9229   2.8927
 S0V  H1  H  HCH2  0   0.275   8.1922  20.0326   2.6339
 S0V  H2  H  HCH2  0   0.259   9.8497  19.5258   2.3018
 S0V  H3  H  HCH2  0   0.213   7.6994  20.2117   0.2390
 S0V  H4  H  HCH2  0   0.248   8.3569  18.6023   0.5802
 S0V  H5  H  HCH2  0   0.251  10.8482  21.2559  -1.1839
 S0V  H6  H  HCH2  0   0.211   9.2041  21.8128  -0.8310
 S0V  H7  H  HCH2  0   0.260  11.4104  21.2214   1.2020
 S0V  H8  H  HCH2  0   0.279  10.7297  22.7869   0.7662
 S0V  H9  H  HCR5  0   0.344  11.4776  23.6202   3.0945

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
 S0V  C6  O2  single    1.408  0.020  1.408
 S0V  C6  C7  single    1.522  0.020  1.522
 S0V  O2  C5  single    1.410  0.020  1.410
 S0V  C5  C4  single    1.519  0.020  1.519
 S0V  C7  N3  single    1.455  0.020  1.455
 S0V  N3  C4  single    1.456  0.020  1.456
 S0V  N3  C3  single    1.344  0.020  1.344
 S0V  C3  C2  single    1.493  0.020  1.493
 S0V  C3  O1  double    1.221  0.020  1.221
 S0V  N1  C2  aromatic  1.360  0.020  1.360
 S0V  N1  N2  aromatic  1.264  0.020  1.264
 S0V  C2  C1  aromatic  1.365  0.020  1.365
 S0V  C1  S1  aromatic  1.682  0.020  1.682
 S0V  S1  N2  aromatic  1.682  0.020  1.682
 S0V  C4  H1  single    0.970  0.020  1.090
 S0V  C4  H2  single    0.970  0.020  1.090
 S0V  C5  H3  single    0.970  0.020  1.090
 S0V  C5  H4  single    0.970  0.020  1.090
 S0V  C6  H5  single    0.970  0.020  1.090
 S0V  C6  H6  single    0.970  0.020  1.090
 S0V  C7  H7  single    0.970  0.020  1.090
 S0V  C7  H8  single    0.970  0.020  1.090
 S0V  C1  H9  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
 S0V  N2  N1  C2  114.60  3.000
 S0V  C3  N3  C7  126.29  3.000
 S0V  C3  N3  C4  120.44  3.000
 S0V  C7  N3  C4  112.41  3.000
 S0V  H2  C4  H1  108.04  3.000
 S0V  H2  C4  C5  110.04  3.000
 S0V  H1  C4  C5  110.32  3.000
 S0V  H2  C4  N3  108.30  3.000
 S0V  H1  C4  N3  110.18  3.000
 S0V  C5  C4  N3  109.93  3.000
 S0V  H4  C5  H3  108.03  3.000
 S0V  H4  C5  O2  107.59  3.000
 S0V  H3  C5  O2  110.72  3.000
 S0V  H4  C5  C4  109.85  3.000
 S0V  H3  C5  C4  109.37  3.000
 S0V  O2  C5  C4  111.22  3.000
 S0V  H6  C6  H5  108.00  3.000
 S0V  H6  C6  O2  110.66  3.000
 S0V  H5  C6  O2  107.68  3.000
 S0V  H6  C6  C7  108.93  3.000
 S0V  H5  C6  C7  109.44  3.000
 S0V  O2  C6  C7  112.04  3.000
 S0V  H8  C7  H7  107.82  3.000
 S0V  H8  C7  C6  108.52  3.000
 S0V  H7  C7  C6  110.44  3.000
 S0V  H8  C7  N3  111.40  3.000
 S0V  H7  C7  N3  109.14  3.000
 S0V  C6  C7  N3  109.50  3.000
 S0V  H9  C1  S1  123.48  3.000
 S0V  H9  C1  C2  128.49  3.000
 S0V  S1  C1  C2  108.03  3.000
 S0V  C3  C2  C1  128.11  3.000
 S0V  C1  C2  N1  113.28  3.000
 S0V  C3  C2  N1  118.19  3.000
 S0V  O1  C3  C2  118.00  3.000
 S0V  O1  C3  N3  124.17  3.000
 S0V  C2  C3  N3  117.79  3.000
 S0V  S1  N2  N1  111.67  3.000
 S0V  C6  O2  C5  111.25  3.000
 S0V  N2  S1  C1   92.42  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
 S0V  CONST_01  S1  C1  C2  N1    0.00   0.0  0
 S0V  CONST_02  C1  S1  N2  N1    0.00   0.0  0
 S0V  CONST_03  N2  N1  C2  C1    0.00   0.0  0
 S0V  CONST_04  S1  N2  N1  C2    0.00   0.0  0
 S0V  CONST_05  N2  S1  C1  C2    0.00   0.0  0
 S0V  CONST_06  N2  N1  C2  C3  180.00   0.0  0
 S0V  CONST_07  S1  C1  C2  C3  180.00   0.0  0
 S0V  CONST_08  C2  C3  N3  C4  180.00   0.0  0
 S0V  CONST_10  H9  C1  C2  N1  180.00   0.0  0
 S0V  CONST_11  O1  C3  N3  C4    0.00   0.0  0
 S0V  CONST_12  O1  C3  N3  C7  180.00   0.0  0
 S0V  Var_01    O2  C6  C7  N3  -54.93  30.0  1
 S0V  Var_02    O2  C5  C4  N3   55.89  30.0  1
 S0V  Var_03    C6  C7  N3  C4   53.14  30.0  1
 S0V  Var_04    C7  C6  O2  C5   58.49  30.0  1
 S0V  Var_05    C7  N3  C4  C5  -53.98  30.0  1
 S0V  Var_06    N3  C3  C2  N1  136.54  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
 S0V  plan-1  N1  0.020
 S0V  plan-1  C1  0.020
 S0V  plan-1  C2  0.020
 S0V  plan-1  C3  0.020
 S0V  plan-1  N2  0.020
 S0V  plan-1  S1  0.020
 S0V  plan-1  H9  0.020
 S0V  plan-2  N3  0.020
 S0V  plan-2  C4  0.020
 S0V  plan-2  C7  0.020
 S0V  plan-2  C2  0.020
 S0V  plan-2  C3  0.020
 S0V  plan-2  O1  0.020

