# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 22:49:51 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: benzene-1,4-diyldiethane-2,1-diyl bis(imidothiocarbamate)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)SCCc1ccc(CCSC(N)=N)cc1
#
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
 4BT  4BT  'benzene-1,4-diyldiethane-2,1-diyl bis(imidothiocarbamate)'  ligand  36  18  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4BT
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
 4BT  CA    C  CH2   0  -0.530   0.0616   0.0171  -3.7042
 4BT  CB    C  CH2   0  -0.519   1.1529   0.0109  -2.6363
 4BT  C4    C  CR6   0   0.109  -0.6627  -0.0461   1.2843
 4BT  C5    C  CR16  0  -0.287  -0.3572  -1.2313   0.6208
 4BT  C6    C  CR16  0  -0.289   0.2344  -1.2133  -0.6339
 4BT  C1    C  CR6   0   0.114   0.5425  -0.0095  -1.2619
 4BT  C2    C  CR16  0  -0.289   0.2316   1.1756  -0.6005
 4BT  C3    C  CR16  0  -0.287  -0.3598   1.1579   0.6544
 4BT  CC    C  CH2   0  -0.584  -0.1204  -0.0641   3.7050
 4BT  N1'   N  NH2   0  -0.796   0.2828   0.0524   7.7121
 4BT  C'    C  C     0   0.265   0.6232   0.0116   6.3924
 4BT  S'    S  S2    0  -0.007  -0.8346  -0.1230   5.3706
 4BT  N2'   N  N     0  -0.641   1.8345   0.0184   6.0145
 4BT  N1    N  NH2   0  -0.805  -0.1717   0.0756  -7.7313
 4BT  C     C  C     0   0.279  -0.5519   0.0379  -6.4213
 4BT  S     S  S2    0  -0.011   0.8519   0.0541  -5.3355
 4BT  N2    N  N     0  -0.643  -1.7288   0.0499  -5.9448
 4BT  HCA1  H  HCH2  0   0.278  -0.5622  -0.8732  -3.6293
 4BT  HCA2  H  HCH2  0   0.278  -0.5809   0.8908  -3.6004
 4BT  HCB1  H  HCH2  0   0.260   1.7861   0.8941  -2.7490
 4BT  HCB2  H  HCH2  0   0.260   1.7969  -0.8612  -2.7712
 4BT  H51   H  HCR6  0   0.248  -0.5831  -2.1821   1.0893
 4BT  H61   H  HCR6  0   0.248   0.4637  -2.1506  -1.1272
 4BT  H21   H  HCR6  0   0.248   0.4591   2.1265  -1.0681
 4BT  H31   H  HCR6  0   0.248  -0.5866   2.0952   1.1489
 4BT  HCD1  H  HCH2  0   0.263  -1.8664  -0.9549   2.8038
 4BT  HCD2  H  HCH2  0   0.264  -1.8881   0.8015   2.8247
 4BT  HCC1  H  HCH2  0   0.287   0.4825   0.8400   3.6054
 4BT  HCC2  H  HCH2  0   0.286   0.5247  -0.9321   3.5596
 4BT  H1'1  H  HNH2  0   0.390   1.0300   0.3085   8.3390
 4BT  H1'2  H  HNH2  0   0.395  -0.6106   0.4408   7.9675
 4BT  HN2'  H  H     0   0.354   1.9493  -0.0987   5.0168
 4BT  HN11  H  HNH2  0   0.396  -0.8762  -0.1603  -8.4131
 4BT  HN12  H  HNH2  0   0.397   0.7476  -0.2549  -7.9781
 4BT  HN21  H  H     0   0.332  -2.4264   0.0359  -6.6841
 4BT  CD    C  CH2   0  -0.509  -1.2441  -0.0671   2.6715

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
 4BT  CA   CB    single    1.527  0.020  1.527
 4BT  CA   S     single    1.813  0.020  1.813
 4BT  CA   HCA1  single    0.970  0.020  1.090
 4BT  CA   HCA2  single    0.970  0.020  1.090
 4BT  CB   C1    single    1.504  0.020  1.504
 4BT  CB   HCB1  single    0.970  0.020  1.090
 4BT  CB   HCB2  single    0.970  0.020  1.090
 4BT  C4   C5    aromatic  1.392  0.020  1.392
 4BT  C4   C3    aromatic  1.392  0.020  1.392
 4BT  C4   CD    single    1.504  0.020  1.504
 4BT  C5   C6    aromatic  1.387  0.020  1.387
 4BT  C5   H51   single    0.930  0.020  1.080
 4BT  C6   C1    aromatic  1.392  0.020  1.392
 4BT  C6   H61   single    0.930  0.020  1.080
 4BT  C1   C2    aromatic  1.392  0.020  1.392
 4BT  C2   C3    aromatic  1.387  0.020  1.387
 4BT  C2   H21   single    0.930  0.020  1.080
 4BT  C3   H31   single    0.930  0.020  1.080
 4BT  CD   CC    single    1.527  0.020  1.527
 4BT  CD   HCD1  single    0.970  0.020  1.090
 4BT  CD   HCD2  single    0.970  0.020  1.090
 4BT  CC   S'    single    1.813  0.020  1.813
 4BT  CC   HCC1  single    0.970  0.020  1.090
 4BT  CC   HCC2  single    0.970  0.020  1.090
 4BT  N1'  C'    single    1.364  0.020  1.364
 4BT  N1'  H1'1  single    0.890  0.020  1.040
 4BT  N1'  H1'2  single    0.890  0.020  1.040
 4BT  C'   S'    single    1.785  0.020  1.785
 4BT  C'   N2'   double    1.269  0.020  1.269
 4BT  N2'  HN2'  single    0.890  0.020  1.040
 4BT  N1   C     single    1.365  0.020  1.365
 4BT  N1   HN11  single    0.890  0.020  1.040
 4BT  N1   HN12  single    0.890  0.020  1.040
 4BT  C    S     single    1.775  0.020  1.775
 4BT  C    N2    double    1.270  0.020  1.270
 4BT  N2   HN21  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
 4BT  HCA2  CA   HCA1  108.12  3.000
 4BT  HCA2  CA   S     109.05  3.000
 4BT  HCA1  CA   S     109.15  3.000
 4BT  HCA2  CA   CB    110.99  3.000
 4BT  HCA1  CA   CB    110.96  3.000
 4BT  S     CA   CB    108.53  3.000
 4BT  HCB2  CB   HCB1  106.91  3.000
 4BT  HCB2  CB   C1    109.95  3.000
 4BT  HCB1  CB   C1    109.90  3.000
 4BT  HCB2  CB   CA    109.77  3.000
 4BT  HCB1  CB   CA    109.80  3.000
 4BT  C1    CB   CA    110.44  3.000
 4BT  CD    C4   C3    120.90  3.000
 4BT  CD    C4   C5    120.82  3.000
 4BT  C3    C4   C5    118.22  3.000
 4BT  H51   C5   C6    119.42  3.000
 4BT  H51   C5   C4    119.68  3.000
 4BT  C6    C5   C4    120.90  3.000
 4BT  H61   C6   C1    119.71  3.000
 4BT  H61   C6   C5    119.38  3.000
 4BT  C1    C6   C5    120.90  3.000
 4BT  C2    C1   C6    118.18  3.000
 4BT  C2    C1   CB    120.88  3.000
 4BT  C6    C1   CB    120.91  3.000
 4BT  H21   C2   C3    119.40  3.000
 4BT  H21   C2   C1    119.67  3.000
 4BT  C3    C2   C1    120.93  3.000
 4BT  H31   C3   C2    119.40  3.000
 4BT  H31   C3   C4    119.73  3.000
 4BT  C2    C3   C4    120.87  3.000
 4BT  HCC2  CC   HCC1  108.68  3.000
 4BT  HCC2  CC   S'    109.23  3.000
 4BT  HCC1  CC   S'    109.17  3.000
 4BT  HCC2  CC   CD    110.08  3.000
 4BT  HCC1  CC   CD    110.27  3.000
 4BT  S'    CC   CD    109.38  3.000
 4BT  H1'2  N1'  H1'1  113.69  3.000
 4BT  H1'2  N1'  C'    118.59  3.000
 4BT  H1'1  N1'  C'    115.11  3.000
 4BT  N2'   C'   S'    127.55  3.000
 4BT  N2'   C'   N1'   121.77  3.000
 4BT  S'    C'   N1'   110.63  3.000
 4BT  C'    S'   CC    101.63  3.000
 4BT  HN2'  N2'  C'    113.68  3.000
 4BT  HN12  N1   HN11  113.27  3.000
 4BT  HN12  N1   C     118.70  3.000
 4BT  HN11  N1   C     116.62  3.000
 4BT  N2    C    S     120.22  3.000
 4BT  N2    C    N1    128.19  3.000
 4BT  S     C    N1    111.52  3.000
 4BT  C     S    CA    101.86  3.000
 4BT  HN21  N2   C     111.28  3.000
 4BT  HCD2  CD   HCD1  107.06  3.000
 4BT  HCD2  CD   CC    109.72  3.000
 4BT  HCD1  CD   CC    109.81  3.000
 4BT  HCD2  CD   C4    110.26  3.000
 4BT  HCD1  CD   C4    110.08  3.000
 4BT  CC    CD   C4    109.86  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
 4BT  CONST_01  C1    C6   C5  C4      0.00   0.0  0
 4BT  CONST_02  C1    C2   C3  C4      0.00   0.0  0
 4BT  CONST_03  C2    C3   C4  C5      0.00   0.0  0
 4BT  CONST_04  C2    C1   C6  C5      0.00   0.0  0
 4BT  CONST_05  C3    C4   C5  C6      0.00   0.0  0
 4BT  CONST_06  C3    C2   C1  C6      0.00   0.0  0
 4BT  CONST_07  C5    C6   C1  CB    180.00   0.0  0
 4BT  CONST_08  C3    C2   C1  CB    180.00   0.0  0
 4BT  CONST_09  CD    C4   C5  C6    180.00   0.0  0
 4BT  CONST_10  CD    C4   C3  C2    180.00   0.0  0
 4BT  CONST_11  H61   C6   C5  C4    180.00   0.0  0
 4BT  CONST_12  H21   C2   C3  C4    180.00   0.0  0
 4BT  CONST_13  H31   C3   C4  C5    180.00   0.0  0
 4BT  CONST_14  H51   C5   C6  C1    180.00   0.0  0
 4BT  CONST_15  HN2'  N2'  C'  N1'   180.00   0.0  0
 4BT  CONST_16  H1'1  N1'  C'  S'    180.00   0.0  0
 4BT  CONST_18  HN21  N2   C   N1      0.00   0.0  0
 4BT  CONST_19  HN11  N1   C   S     180.00   0.0  0
 4BT  Var_01    C6    C1   CB  CA     88.68  30.0  2
 4BT  Var_02    CC    CD   C4  C5     89.20  30.0  2
 4BT  Var_03    S'    CC   CD  C4   -178.88  30.0  3
 4BT  Var_04    S     CA   CB  C1    179.59  30.0  1
 4BT  Var_05    N1    C    S   CA    179.40  30.0  2
 4BT  Var_06    N1'   C'   S'  CC    177.00  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
 4BT  plan-1  CB    0.020
 4BT  plan-1  C4    0.020
 4BT  plan-1  C5    0.020
 4BT  plan-1  C6    0.020
 4BT  plan-1  C1    0.020
 4BT  plan-1  C2    0.020
 4BT  plan-1  C3    0.020
 4BT  plan-1  H51   0.020
 4BT  plan-1  H61   0.020
 4BT  plan-1  H21   0.020
 4BT  plan-1  H31   0.020
 4BT  plan-1  CD    0.020
 4BT  plan-2  N1'   0.020
 4BT  plan-2  C'    0.020
 4BT  plan-2  S'    0.020
 4BT  plan-2  N2'   0.020
 4BT  plan-2  H1'1  0.020
 4BT  plan-2  H1'2  0.020
 4BT  plan-2  HN2'  0.020
 4BT  plan-3  N1    0.020
 4BT  plan-3  C     0.020
 4BT  plan-3  S     0.020
 4BT  plan-3  N2    0.020
 4BT  plan-3  HN11  0.020
 4BT  plan-3  HN12  0.020
 4BT  plan-3  HN21  0.020

