# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 16:33:38 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: 6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2
#
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
 E2H  E2H  "6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine"
  ligand  27  17  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E2H
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
 E2H  C10  C   CH2   0  -0.497  60.3725  78.8497  141.8007
 E2H  C13  C   CR6   0   0.768  57.7440  76.3643  142.1320
 E2H  C15  C   CR56  0  -0.587  56.4776  73.8384  142.3728
 E2H  C17  C   CR5   0  -0.236  54.7173  73.3178  143.9687
 E2H  C09  C   CT    0   0.160  59.2777  78.0212  141.2025
 E2H  C11  C   CH2   0  -0.466  60.6459  77.4406  141.3707
 E2H  C12  C   CH3   0  -0.658  58.7725  78.3578  139.8218
 E2H  C14  C   CR56  0   0.524  56.1491  74.9065  143.1578
 E2H  C16  C   CR15  0  -0.165  55.1202  74.6076  144.0927
 E2H  N06  N   NH1   0  -0.686  58.2730  77.5926  142.1333
 E2H  N07  N   NR16  0  -0.769  56.7573  76.1301  143.0424
 E2H  N08  N   N     0  -0.653  58.1873  75.4724  141.2909
 E2H  S02  S   S     0   1.389  57.7116  73.9457  141.1559
 E2H  S03  S   S2    0   0.345  55.5450  72.4408  142.7428
 E2H  CL1  CL  CL    0  -0.043  53.5139  72.5483  144.8904
 E2H  H1   H   HCH2  0   0.258  60.7622  79.6640  141.2029
 E2H  H2   H   HCH2  0   0.261  60.3316  79.0538  142.8634
 E2H  H3   H   HCH2  0   0.259  60.7918  76.6958  142.1421
 E2H  H4   H   HCH2  0   0.255  61.2263  77.2744  140.4724
 E2H  H5   H   HCH3  0   0.232  58.0255  79.1518  139.8641
 E2H  H6   H   HCH3  0   0.231  59.5895  78.7014  139.1875
 E2H  H7   H   HCH3  0   0.236  58.3222  77.4875  139.3439
 E2H  H8   H   HCR5  0   0.313  54.7153  75.3118  144.8050
 E2H  H9   H   HNH1  0   0.413  57.8447  78.3032  142.7077
 E2H  H10  H   HNR6  0   0.440  56.4754  76.8650  143.6755
 E2H  O04  O   OS    0  -0.661  58.8083  73.0537  141.5010
 E2H  O05  O   OS    0  -0.662  57.1167  73.7378  139.8441

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
 E2H  C12  C09  single    1.508  0.020  1.508
 E2H  O05  S02  double    1.455  0.020  1.455
 E2H  C09  C11  single    1.496  0.020  1.496
 E2H  C09  C10  single    1.498  0.020  1.498
 E2H  C09  N06  single    1.435  0.020  1.435
 E2H  N08  S02  single    1.605  0.020  1.605
 E2H  N08  C13  double    1.304  0.020  1.304
 E2H  S02  O04  double    1.455  0.020  1.455
 E2H  S02  C15  single    1.736  0.020  1.736
 E2H  C11  C10  single    1.498  0.020  1.498
 E2H  N06  C13  single    1.337  0.020  1.337
 E2H  C13  N07  single    1.363  0.020  1.363
 E2H  C15  S03  aromatic  1.721  0.020  1.721
 E2H  C15  C14  aromatic  1.366  0.020  1.366
 E2H  S03  C17  aromatic  1.720  0.020  1.720
 E2H  N07  C14  single    1.371  0.020  1.371
 E2H  C14  C16  aromatic  1.422  0.020  1.422
 E2H  C17  C16  aromatic  1.357  0.020  1.357
 E2H  C17  CL1  single    1.700  0.020  1.700
 E2H  C10  H1   single    0.970  0.020  1.090
 E2H  C10  H2   single    0.970  0.020  1.090
 E2H  C11  H3   single    0.970  0.020  1.090
 E2H  C11  H4   single    0.970  0.020  1.090
 E2H  C12  H5   single    0.970  0.020  1.090
 E2H  C12  H6   single    0.970  0.020  1.090
 E2H  C12  H7   single    0.970  0.020  1.090
 E2H  C16  H8   single    0.930  0.020  1.080
 E2H  N06  H9   single    0.860  0.020  1.020
 E2H  N07  H10  single    0.860  0.020  1.020

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
 E2H  H2   C10  H1   114.44  3.000
 E2H  H2   C10  C11  117.75  3.000
 E2H  H1   C10  C11  118.89  3.000
 E2H  H2   C10  C09  117.94  3.000
 E2H  H1   C10  C09  117.30  3.000
 E2H  C11  C10  C09   59.90  3.000
 E2H  N08  C13  N07  124.04  3.000
 E2H  N07  C13  N06  116.33  3.000
 E2H  N08  C13  N06  119.63  3.000
 E2H  S03  C15  S02  125.88  3.000
 E2H  S03  C15  C14  112.42  3.000
 E2H  S02  C15  C14  121.70  3.000
 E2H  CL1  C17  S03  119.76  3.000
 E2H  CL1  C17  C16  126.22  3.000
 E2H  S03  C17  C16  114.02  3.000
 E2H  N06  C09  C12  115.20  3.000
 E2H  N06  C09  C11  116.84  3.000
 E2H  C12  C09  C11  119.74  3.000
 E2H  N06  C09  C10  114.70  3.000
 E2H  C11  C09  C10   60.08  3.000
 E2H  C12  C09  C10  119.15  3.000
 E2H  H4   C11  H3   114.44  3.000
 E2H  H4   C11  C09  117.17  3.000
 E2H  H3   C11  C09  118.07  3.000
 E2H  H4   C11  C10  118.71  3.000
 E2H  H3   C11  C10  117.86  3.000
 E2H  C09  C11  C10   60.02  3.000
 E2H  H7   C12  H6   107.83  3.000
 E2H  H7   C12  H5   108.37  3.000
 E2H  H6   C12  H5   107.84  3.000
 E2H  H7   C12  C09  111.20  3.000
 E2H  H6   C12  C09  110.61  3.000
 E2H  H5   C12  C09  110.87  3.000
 E2H  N07  C14  C16  124.32  3.000
 E2H  C16  C14  C15  112.80  3.000
 E2H  N07  C14  C15  122.87  3.000
 E2H  H8   C16  C14  124.58  3.000
 E2H  H8   C16  C17  124.65  3.000
 E2H  C14  C16  C17  110.77  3.000
 E2H  H9   N06  C09  117.13  3.000
 E2H  H9   N06  C13  118.65  3.000
 E2H  C09  N06  C13  123.41  3.000
 E2H  H10  N07  C14  118.20  3.000
 E2H  H10  N07  C13  119.72  3.000
 E2H  C14  N07  C13  122.05  3.000
 E2H  S02  N08  C13  127.18  3.000
 E2H  O05  S02  O04  115.74  3.000
 E2H  O04  S02  N08  109.86  3.000
 E2H  O05  S02  N08  109.45  3.000
 E2H  O04  S02  C15  109.36  3.000
 E2H  N08  S02  C15  102.15  3.000
 E2H  O05  S02  C15  109.41  3.000
 E2H  C17  S03  C15   90.00  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
 E2H  CONST_01  C16  C17  S03  C15     0.00   0.0  0
 E2H  CONST_02  C17  C16  C14  C15     0.00   0.0  0
 E2H  CONST_03  C14  C15  S03  C17     0.00   0.0  0
 E2H  CONST_04  S03  C17  C16  C14     0.00   0.0  0
 E2H  CONST_05  S03  C15  C14  C16     0.00   0.0  0
 E2H  CONST_06  N08  C13  N07  C14     0.00   0.0  0
 E2H  CONST_07  S02  N08  C13  N07     0.00   0.0  0
 E2H  CONST_08  CL1  C17  S03  C15   180.00   0.0  0
 E2H  CONST_09  CL1  C17  C16  C14   180.00   0.0  0
 E2H  CONST_10  N08  C13  N06  C09     0.00   0.0  0
 E2H  CONST_11  N07  C13  N06  C09   180.00   0.0  0
 E2H  CONST_12  N06  C13  N07  C14   180.00   0.0  0
 E2H  CONST_13  S02  N08  C13  N06   180.00   0.0  0
 E2H  CONST_14  H8   C16  C14  C15   180.00   0.0  0
 E2H  CONST_15  H8   C16  C14  N07     0.00   0.0  0
 E2H  CONST_16  H8   C16  C17  S03   180.00   0.0  0
 E2H  CONST_17  H10  N07  C13  N08   180.00   0.0  0
 E2H  CONST_18  H10  N07  C13  N06     0.00   0.0  0
 E2H  CONST_19  H9   N06  C13  N07     0.00   0.0  0
 E2H  CONST_20  H9   N06  C13  N08   180.00   0.0  0
 E2H  Var_01    C13  N06  C09  C10  -138.45  30.0  3
 E2H  Var_02    C12  C09  C11  C10   108.57  30.0  1
 E2H  Var_03    N06  C09  C11  C10  -104.43  30.0  1
 E2H  Var_04    O05  S02  N08  C13   116.83  30.0  1
 E2H  Var_05    O04  S02  N08  C13  -115.06  30.0  1
 E2H  Var_06    C11  C09  N06  C13   -70.94  30.0  3
 E2H  Var_07    O05  S02  C15  C14  -116.40  30.0  1
 E2H  Var_08    O04  S02  C15  C14   115.87  30.0  1
 E2H  Var_09    S03  C15  S02  O04   -64.03  30.0  1
 E2H  Var_10    S03  C15  S02  O05    63.70  30.0  1
 E2H  Var_11    H3   C11  C09  C10   107.69  30.0  1
 E2H  Var_12    H4   C11  C09  C10  -109.10  30.0  1
 E2H  Var_13    H1   C10  C11  C09  -106.60  30.0  1
 E2H  Var_14    H2   C10  C11  C09   107.88  30.0  1
 E2H  Var_15    C12  C09  N06  C13    77.55  30.0  3
 E2H  Var_16    H5   C12  C09  C10   -83.58  30.0  3
 E2H  Var_17    H6   C12  C09  C10    36.00  30.0  3
 E2H  Var_18    H7   C12  C09  C10   155.78  30.0  3
 E2H  Var_19    H9   N06  C09  C10    52.04  30.0  3
 E2H  Var_20    H5   C12  C09  C11  -153.76  30.0  3
 E2H  Var_21    H6   C12  C09  C11   -34.17  30.0  3
 E2H  Var_22    H7   C12  C09  C11    85.61  30.0  3
 E2H  Var_23    H9   N06  C09  C11   119.54  30.0  3
 E2H  Var_24    H3   C11  C09  C12  -143.75  30.0  1
 E2H  Var_25    H4   C11  C09  C12    -0.53  30.0  1
 E2H  Var_26    H1   C10  C09  C12    -0.31  30.0  1
 E2H  Var_27    H2   C10  C09  C12   142.91  30.0  1
 E2H  Var_28    H3   C11  C09  N06     3.26  30.0  1
 E2H  Var_29    H4   C11  C09  N06   146.47  30.0  1
 E2H  Var_30    H1   C10  C09  N06  -142.80  30.0  1
 E2H  Var_31    H2   C10  C09  N06     0.42  30.0  1
 E2H  Var_32    H9   N06  C09  C12   -91.96  30.0  3
 E2H  Var_33    H5   C12  C09  N06    58.73  30.0  3
 E2H  Var_34    H6   C12  C09  N06   178.31  30.0  3
 E2H  Var_35    H7   C12  C09  N06   -61.91  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 E2H  chir_01  C09  C11  C10  N06  both

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
 E2H  plan-1  C13  0.020
 E2H  plan-1  C15  0.020
 E2H  plan-1  C17  0.020
 E2H  plan-1  C09  0.020
 E2H  plan-1  C14  0.020
 E2H  plan-1  C16  0.020
 E2H  plan-1  N06  0.020
 E2H  plan-1  N07  0.020
 E2H  plan-1  N08  0.020
 E2H  plan-1  S02  0.020
 E2H  plan-1  S03  0.020
 E2H  plan-1  CL1  0.020
 E2H  plan-1  H8   0.020
 E2H  plan-1  H9   0.020
 E2H  plan-1  H10  0.020

