# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 08:16:47 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1nc(N)nc(n1)c2ccccc2Cl
#
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
 B2T  B2T  4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine  ligand  25  16  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B2T
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
 B2T  C1    C   CH3   0  -0.767   4.5587   0.7689   0.4840
 B2T  S2    S   S2    0   0.068   2.9006   1.4648   0.6077
 B2T  C3    C   CR6   0   0.234   1.8880   0.1078   0.1918
 B2T  N4    N   N     0  -0.429   0.5861   0.3839   0.2311
 B2T  N5    N   N     0  -0.445   2.4310  -1.0472  -0.1173
 B2T  C6    C   CR6   0   0.579   1.5506  -2.0145  -0.4163
 B2T  N7    N   NH2   0  -0.808   2.0286  -3.2159  -0.7207
 B2T  N10   N   N     0  -0.459   0.2212  -1.8446  -0.4306
 B2T  C11   C   CR6   0   0.333  -0.1937  -0.6347  -0.1021
 B2T  C12   C   CR6   0   0.129  -1.6594  -0.4294  -0.0569
 B2T  C13   C   CR16  0  -0.285  -2.4436  -1.4241   0.5278
 B2T  C14   C   CR16  0  -0.233  -3.8159  -1.2853   0.6447
 B2T  C15   C   CR16  0  -0.261  -4.4339  -0.1441   0.1539
 B2T  C16   C   CR16  0  -0.197  -3.6794   0.8454  -0.4564
 B2T  C17   C   CR6   0  -0.097  -2.3027   0.7034  -0.5558
 B2T  CL18  CL  CL    0  -0.118  -1.4344   1.9444  -1.3935
 B2T  H1    H   HCH3  0   0.278   4.6993  -0.0439   1.1915
 B2T  H1A   H   HCH3  0   0.278   4.7652   0.4219  -0.5248
 B2T  H1B   H   HCH3  0   0.284   5.2413   1.5797   0.7307
 B2T  HN7   H   HNH2  0   0.411   3.0196  -3.3831  -0.7379
 B2T  HN7A  H   HNH2  0   0.411   1.4057  -3.9642  -0.9701
 B2T  H13   H   HCR6  0   0.267  -1.9572  -2.3118   0.9089
 B2T  H14   H   HCR6  0   0.269  -4.3985  -2.0652   1.1156
 B2T  H15   H   HCR6  0   0.273  -5.5056  -0.0211   0.2346
 B2T  H16   H   HCR6  0   0.284  -4.1595   1.7252  -0.8624

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
 B2T  C1   S2    single    1.802  0.020  1.802
 B2T  S2   C3    single    1.744  0.020  1.744
 B2T  C3   N4    aromatic  1.331  0.020  1.331
 B2T  C3   N5    aromatic  1.313  0.020  1.313
 B2T  N4   C11   aromatic  1.325  0.020  1.325
 B2T  N5   C6    aromatic  1.342  0.020  1.342
 B2T  C6   N7    single    1.328  0.020  1.328
 B2T  C6   N10   aromatic  1.340  0.020  1.340
 B2T  N10  C11   aromatic  1.320  0.020  1.320
 B2T  C11  C12   single    1.481  0.020  1.481
 B2T  C12  C13   aromatic  1.395  0.020  1.395
 B2T  C12  C17   aromatic  1.395  0.020  1.395
 B2T  C13  C14   aromatic  1.384  0.020  1.384
 B2T  C14  C15   aromatic  1.387  0.020  1.387
 B2T  C15  C16   aromatic  1.386  0.020  1.386
 B2T  C16  C17   aromatic  1.388  0.020  1.388
 B2T  C17  CL18  single    1.731  0.020  1.731
 B2T  C1   H1    single    0.970  0.020  1.090
 B2T  C1   H1A   single    0.970  0.020  1.090
 B2T  C1   H1B   single    0.970  0.020  1.090
 B2T  N7   HN7   single    0.860  0.020  1.020
 B2T  N7   HN7A  single    0.860  0.020  1.020
 B2T  C13  H13   single    0.930  0.020  1.080
 B2T  C14  H14   single    0.930  0.020  1.080
 B2T  C15  H15   single    0.930  0.020  1.080
 B2T  C16  H16   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
 B2T  H1B   C1   H1A  109.22  3.000
 B2T  H1B   C1   H1   109.18  3.000
 B2T  H1A   C1   H1   109.93  3.000
 B2T  H1B   C1   S2   105.89  3.000
 B2T  H1A   C1   S2   111.21  3.000
 B2T  H1    C1   S2   111.29  3.000
 B2T  C3    S2   C1   102.56  3.000
 B2T  N5    C3   N4   126.42  3.000
 B2T  N5    C3   S2   120.04  3.000
 B2T  N4    C3   S2   113.55  3.000
 B2T  C11   N4   C3   114.11  3.000
 B2T  C6    N5   C3   114.53  3.000
 B2T  N10   C6   N7   117.98  3.000
 B2T  N10   C6   N5   124.18  3.000
 B2T  N7    C6   N5   117.84  3.000
 B2T  HN7A  N7   HN7  118.87  3.000
 B2T  HN7A  N7   C6   120.48  3.000
 B2T  HN7   N7   C6   120.61  3.000
 B2T  C11   N10  C6   115.15  3.000
 B2T  C12   C11  N10  116.46  3.000
 B2T  C12   C11  N4   117.91  3.000
 B2T  N10   C11  N4   125.59  3.000
 B2T  C17   C12  C13  118.02  3.000
 B2T  C17   C12  C11  123.93  3.000
 B2T  C13   C12  C11  118.05  3.000
 B2T  H13   C13  C14  119.89  3.000
 B2T  H13   C13  C12  118.70  3.000
 B2T  C14   C13  C12  121.41  3.000
 B2T  H14   C14  C15  120.48  3.000
 B2T  H14   C14  C13  119.90  3.000
 B2T  C15   C14  C13  119.62  3.000
 B2T  H15   C15  C16  119.41  3.000
 B2T  H15   C15  C14  120.55  3.000
 B2T  C16   C15  C14  120.04  3.000
 B2T  H16   C16  C17  119.79  3.000
 B2T  H16   C16  C15  120.30  3.000
 B2T  C17   C16  C15  119.90  3.000
 B2T  CL18  C17  C16  117.32  3.000
 B2T  CL18  C17  C12  121.60  3.000
 B2T  C16   C17  C12  121.00  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
 B2T  CONST_01  N10   C11  N4   C3     0.00   0.0  0
 B2T  CONST_02  C12   C11  N4   C3   180.00   0.0  0
 B2T  CONST_03  N10   C6   N5   C3     0.00   0.0  0
 B2T  CONST_04  C6    N5   C3   N4     0.00   0.0  0
 B2T  CONST_05  C6    N10  C11  N4     0.00   0.0  0
 B2T  CONST_08  C11   N4   C3   N5     0.00   0.0  0
 B2T  CONST_09  C11   N10  C6   N5     0.00   0.0  0
 B2T  CONST_10  C12   C11  N10  C6   180.00   0.0  0
 B2T  CONST_13  C14   C13  C12  C11  180.00   0.0  0
 B2T  CONST_14  C16   C17  C12  C11  180.00   0.0  0
 B2T  CONST_15  C15   C14  C13  C12    0.00   0.0  0
 B2T  CONST_16  C15   C16  C17  C12    0.00   0.0  0
 B2T  CONST_17  C16   C17  C12  C13    0.00   0.0  0
 B2T  CONST_18  C16   C15  C14  C13    0.00   0.0  0
 B2T  CONST_19  C17   C12  C13  C14    0.00   0.0  0
 B2T  CONST_20  C17   C16  C15  C14    0.00   0.0  0
 B2T  CONST_21  C11   N4   C3   S2   180.00   0.0  0
 B2T  CONST_22  C6    N5   C3   S2   180.00   0.0  0
 B2T  CONST_23  N7    C6   N5   C3   180.00   0.0  0
 B2T  CONST_24  C11   N10  C6   N7   180.00   0.0  0
 B2T  CONST_25  CL18  C17  C12  C11    0.00   0.0  0
 B2T  CONST_26  CL18  C17  C12  C13  180.00   0.0  0
 B2T  CONST_27  CL18  C17  C16  C15  180.00   0.0  0
 B2T  CONST_28  H13   C13  C12  C11    0.00   0.0  0
 B2T  CONST_29  H14   C14  C13  C12  180.00   0.0  0
 B2T  CONST_30  H16   C16  C17  C12  180.00   0.0  0
 B2T  CONST_31  H15   C15  C14  C13  180.00   0.0  0
 B2T  CONST_32  HN7   N7   C6   N5     0.00   0.0  0
 B2T  CONST_33  HN7A  N7   C6   N5   180.00   0.0  0
 B2T  Var_01    N4    C3   S2   C1   179.25  30.0  2
 B2T  Var_02    H1    C1   S2   C3   -61.74  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
 B2T  plan-1  S2    0.020
 B2T  plan-1  C3    0.020
 B2T  plan-1  N4    0.020
 B2T  plan-1  N5    0.020
 B2T  plan-1  C6    0.020
 B2T  plan-1  N7    0.020
 B2T  plan-1  N10   0.020
 B2T  plan-1  C11   0.020
 B2T  plan-1  C12   0.020
 B2T  plan-2  C11   0.020
 B2T  plan-2  C12   0.020
 B2T  plan-2  C13   0.020
 B2T  plan-2  C14   0.020
 B2T  plan-2  C15   0.020
 B2T  plan-2  C16   0.020
 B2T  plan-2  C17   0.020
 B2T  plan-2  CL18  0.020
 B2T  plan-2  H13   0.020
 B2T  plan-2  H14   0.020
 B2T  plan-2  H15   0.020
 B2T  plan-2  H16   0.020
 B2T  plan-3  C6    0.020
 B2T  plan-3  N7    0.020
 B2T  plan-3  HN7   0.020
 B2T  plan-3  HN7A  0.020

