# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 11:54:18 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: N-[(2Z)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-ylidene]but-3-en-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)C2=NNC(SC2)=NCCC=C
#
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
 JST  JST  N-[(2Z)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-ylidene]but-3-en-1-amine  ligand  32  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JST
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
 JST  S1    S   S2    0   0.061  -1.1036   0.3123   1.7539
 JST  N1    N   N     0  -0.223   1.6106  -0.7982   2.5497
 JST  N2    N   NH1   0  -0.483   0.9029  -0.1090   3.4692
 JST  C1    C   CR16  0  -0.326   2.3490  -0.9527  -0.9810
 JST  C2    C   CR16  0  -0.189   3.1081  -1.6857  -1.8808
 JST  C3    C   CR6   0  -0.051   3.7252  -2.8489  -1.4543
 JST  C4    C   CR16  0  -0.194   3.5929  -3.2858  -0.1432
 JST  C5    C   CR16  0  -0.287   2.8340  -2.5451   0.7437
 JST  C6    C   CR6   0   0.088   2.2004  -1.3650   0.3428
 JST  C7    C   C     0   0.215   1.4172  -0.5743   1.3070
 JST  C8    C   CH2   0  -0.670   0.4616   0.4822   0.8529
 JST  C9    C   C     0   0.295  -0.4351   0.2444   3.3812
 JST  C11   C   CH2   0  -0.492  -2.9217   1.4214   5.7288
 JST  C12   C   C1    0  -0.142  -2.9098   0.3857   6.8063
 JST  C13   C   C2    0  -0.538  -2.2144   0.4625   7.9346
 JST  HN2   H   HNH1  0   0.408   1.1811  -0.3416   4.4119
 JST  H1    H   HCR6  0   0.268   1.8871  -0.0411  -1.3348
 JST  H2    H   HCR6  0   0.285   3.2141  -1.3469  -2.9021
 JST  H4    H   HCR6  0   0.283   4.0703  -4.1998   0.1828
 JST  H5    H   HCR6  0   0.267   2.7242  -2.8954   1.7606
 JST  H82   H   HCH2  0   0.326   0.8731   1.4769   1.0389
 JST  H81   H   HCH2  0   0.314   0.2061   0.4126  -0.2009
 JST  H101  H   HCH2  0   0.232  -2.6158   1.6432   3.6116
 JST  H102  H   HCH2  0   0.232  -3.1065   0.0325   4.1026
 JST  H111  H   HCH2  0   0.241  -3.9413   1.7989   5.6018
 JST  H112  H   HCH2  0   0.232  -2.3005   2.2746   6.0126
 JST  H12   H   H     0   0.235  -3.5311  -0.4890   6.6276
 JST  H131  H   H     0   0.232  -2.2544  -0.3196   8.6819
 JST  H132  H   H     0   0.228  -1.5785   1.3123   8.1545
 JST  N3    N   N     0  -0.396  -1.0838   0.4556   4.4437
 JST  CL1   CL  CL    0  -0.122   4.6697  -3.7753  -2.5703
 JST  C10   C   CH2   0  -0.327  -2.4609   0.8745   4.3819

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
 JST  S1   C8    single    1.814  0.020  1.814
 JST  S1   C9    single    1.761  0.020  1.761
 JST  CL1  C3    single    1.731  0.020  1.731
 JST  N1   N2    single    1.350  0.020  1.350
 JST  N1   C7    double    1.277  0.020  1.277
 JST  N2   C9    single    1.387  0.020  1.387
 JST  N2   HN2   single    0.890  0.020  1.040
 JST  N3   C9    double    1.263  0.020  1.263
 JST  N3   C10   single    1.441  0.020  1.441
 JST  C1   C2    aromatic  1.387  0.020  1.387
 JST  C1   C6    aromatic  1.394  0.020  1.394
 JST  C1   H1    single    0.930  0.020  1.080
 JST  C2   C3    aromatic  1.384  0.020  1.384
 JST  C2   H2    single    0.930  0.020  1.080
 JST  C3   C4    aromatic  1.388  0.020  1.388
 JST  C4   C5    aromatic  1.382  0.020  1.382
 JST  C4   H4    single    0.930  0.020  1.080
 JST  C5   C6    aromatic  1.398  0.020  1.398
 JST  C5   H5    single    0.930  0.020  1.080
 JST  C6   C7    single    1.473  0.020  1.473
 JST  C7   C8    single    1.495  0.020  1.495
 JST  C8   H82   single    0.970  0.020  1.090
 JST  C8   H81   single    0.970  0.020  1.090
 JST  C10  C11   single    1.525  0.020  1.525
 JST  C10  H101  single    0.970  0.020  1.090
 JST  C10  H102  single    0.970  0.020  1.090
 JST  C11  C12   single    1.495  0.020  1.495
 JST  C11  H111  single    0.970  0.020  1.090
 JST  C11  H112  single    0.970  0.020  1.090
 JST  C12  C13   double    1.328  0.020  1.328
 JST  C12  H12   single    0.930  0.020  1.080
 JST  C13  H131  single    0.930  0.020  1.080
 JST  C13  H132  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
 JST  C9    S1   C8     97.76  3.000
 JST  C7    N1   N2    119.60  3.000
 JST  HN2   N2   C9    112.56  3.000
 JST  HN2   N2   N1    111.96  3.000
 JST  C9    N2   N1    126.36  3.000
 JST  H1    C1   C6    120.95  3.000
 JST  H1    C1   C2    117.85  3.000
 JST  C6    C1   C2    121.20  3.000
 JST  H2    C2   C3    120.71  3.000
 JST  H2    C2   C1    120.06  3.000
 JST  C3    C2   C1    119.23  3.000
 JST  C4    C3   C2    120.87  3.000
 JST  C4    C3   CL1   119.50  3.000
 JST  C2    C3   CL1   119.63  3.000
 JST  H4    C4   C5    120.12  3.000
 JST  H4    C4   C3    120.57  3.000
 JST  C5    C4   C3    119.31  3.000
 JST  H5    C5   C6    119.81  3.000
 JST  H5    C5   C4    119.05  3.000
 JST  C6    C5   C4    121.14  3.000
 JST  C7    C6   C5    120.43  3.000
 JST  C7    C6   C1    121.30  3.000
 JST  C5    C6   C1    118.26  3.000
 JST  C8    C7   C6    121.36  3.000
 JST  C8    C7   N1    121.07  3.000
 JST  C6    C7   N1    117.54  3.000
 JST  H81   C8   H82   108.19  3.000
 JST  H81   C8   C7    113.56  3.000
 JST  H82   C8   C7    110.54  3.000
 JST  H81   C8   S1    105.83  3.000
 JST  H82   C8   S1    109.01  3.000
 JST  C7    C8   S1    109.54  3.000
 JST  N3    C9   N2    119.00  3.000
 JST  N3    C9   S1    125.19  3.000
 JST  N2    C9   S1    115.78  3.000
 JST  H112  C11  H111  106.88  3.000
 JST  H112  C11  C12   110.44  3.000
 JST  H111  C11  C12   109.27  3.000
 JST  H112  C11  C10   109.73  3.000
 JST  H111  C11  C10   107.62  3.000
 JST  C12   C11  C10   112.70  3.000
 JST  H12   C12  C13   119.04  3.000
 JST  H12   C12  C11   115.74  3.000
 JST  C13   C12  C11   125.22  3.000
 JST  H132  C13  H131  116.62  3.000
 JST  H132  C13  C12   121.67  3.000
 JST  H131  C13  C12   121.71  3.000
 JST  C10   N3   C9    120.23  3.000
 JST  H102  C10  H101  105.99  3.000
 JST  H102  C10  C11   108.80  3.000
 JST  H101  C10  C11   109.00  3.000
 JST  H102  C10  N3    110.50  3.000
 JST  H101  C10  N3    111.60  3.000
 JST  C11   C10  N3    110.80  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
 JST  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 JST  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 JST  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 JST  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 JST  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 JST  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 JST  CONST_07  C7    C6   C1   C2    180.00   0.0  0
 JST  CONST_08  C7    C6   C5   C4    180.00   0.0  0
 JST  CONST_10  C1    C2   C3   CL1   180.00   0.0  0
 JST  CONST_11  C5    C4   C3   CL1   180.00   0.0  0
 JST  CONST_13  H5    C5   C6   C1    180.00   0.0  0
 JST  CONST_14  H4    C4   C3   C2    180.00   0.0  0
 JST  CONST_15  H1    C1   C2   C3    180.00   0.0  0
 JST  CONST_16  H2    C2   C3   C4    180.00   0.0  0
 JST  CONST_17  HN2   N2   C9   S1    180.00   0.0  0
 JST  CONST_18  C10   N3   C9   S1      0.00   0.0  0
 JST  CONST_19  C10   N3   C9   N2    180.00   0.0  0
 JST  Var_01    N1    C7   C8   S1    -47.86  30.0  1
 JST  Var_02    C1    C6   C7   N1   -161.63  30.0  2
 JST  Var_03    C9    N2   N1   C7     38.85  30.0  1
 JST  Var_04    C11   C10  N3   C9   -164.86  30.0  3
 JST  Var_05    C12   C11  C10  N3    -64.07  30.0  3
 JST  Var_06    C13   C12  C11  C10   121.21  30.0  3
 JST  Var_07    H131  C13  C12  C11   179.49   0.0  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
 JST  plan-1  C1    0.020
 JST  plan-1  C2    0.020
 JST  plan-1  C3    0.020
 JST  plan-1  C4    0.020
 JST  plan-1  C5    0.020
 JST  plan-1  C6    0.020
 JST  plan-1  C7    0.020
 JST  plan-1  H1    0.020
 JST  plan-1  H2    0.020
 JST  plan-1  H4    0.020
 JST  plan-1  H5    0.020
 JST  plan-1  CL1   0.020
 JST  plan-2  S1    0.020
 JST  plan-2  N1    0.020
 JST  plan-2  N2    0.020
 JST  plan-2  C9    0.020
 JST  plan-2  HN2   0.020
 JST  plan-2  N3    0.020
 JST  plan-2  C10   0.020
 JST  plan-3  C11   0.020
 JST  plan-3  C12   0.020
 JST  plan-3  C13   0.020
 JST  plan-3  H12   0.020
 JST  plan-3  H131  0.020
 JST  plan-3  H132  0.020

