# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:26:04 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: benzene-1,3-diyldiethane-2,1-diyl bis(imidothiocarbamate)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)SCCc1cccc(CCSC(N)=N)c1
#
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
 3BT  3BT  'benzene-1,3-diyldiethane-2,1-diyl bis(imidothiocarbamate)'  ligand  36  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3BT
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
 3BT  CA    C  CH2   0  -0.583  -0.0780  -0.0118   3.3130
 3BT  CB    C  CH2   0  -0.511   0.0424  -1.0609   2.2096
 3BT  N1    N  NH2   0  -0.795  -1.3864   0.1282   7.1222
 3BT  N2    N  N     0  -0.639  -0.3837   1.7210   5.7992
 3BT  C     C  C     0   0.263  -0.8594   0.5531   5.9385
 3BT  S     S  S2    0  -0.007  -1.0231  -0.7141   4.6925
 3BT  C3    C  CR6   0   0.149   0.9729   0.5840  -1.0963
 3BT  C2    C  CR16  0  -0.370   0.2339   0.0410  -0.0488
 3BT  C1    C  CR6   0   0.148   0.8537  -0.5179   1.0646
 3BT  C6    C  CR16  0  -0.319   2.2451  -0.5296   1.1220
 3BT  C5    C  CR16  0  -0.223   2.9951   0.0071   0.0857
 3BT  C4    C  CR16  0  -0.320   2.3627   0.5613  -1.0184
 3BT  CC    C  CH2   0  -0.532   0.1806   0.0760  -3.3960
 3BT  N1'   N  NH2   0  -0.806  -1.3583  -0.2809  -7.1051
 3BT  N2'   N  N     0  -0.643  -0.2596  -1.7252  -5.5806
 3BT  C'    C  C     0   0.280  -0.7544  -0.6079  -5.9264
 3BT  S'    S  S2    0  -0.010  -0.6324   0.7963  -4.8475
 3BT  HCA1  H  HCH2  0   0.287  -0.5885   0.8741   2.9323
 3BT  HCA2  H  HCH2  0   0.287   0.9121   0.2783   3.6676
 3BT  HCB1  H  HCH2  0   0.264   0.5182  -1.9593   2.6092
 3BT  HCB2  H  HCH2  0   0.264  -0.9518  -1.3495   1.8632
 3BT  HN11  H  HNH2  0   0.390  -1.1899   0.7200   7.9149
 3BT  HN12  H  HNH2  0   0.395  -1.3570  -0.8558   7.3350
 3BT  HN21  H  H     0   0.353  -0.1173   1.9411   4.8492
 3BT  H21   H  HCR6  0   0.243  -0.8501   0.0550  -0.1023
 3BT  H61   H  HCR6  0   0.249   2.7442  -0.9620   1.9815
 3BT  H51   H  HCR6  0   0.254   4.0763  -0.0064   0.1385
 3BT  H41   H  HCR6  0   0.249   2.9524   0.9818  -1.8248
 3BT  HCC1  H  HCH2  0   0.278   1.1682  -0.2833  -3.6827
 3BT  HCC2  H  HCH2  0   0.279  -0.4036  -0.7749  -3.0474
 3BT  HCD1  H  HCH2  0   0.260  -0.7104   1.5046  -2.0461
 3BT  HCD2  H  HCH2  0   0.261   0.8474   2.0034  -2.6890
 3BT  H1'1  H  HNH2  0   0.396  -1.6665  -1.0460  -7.6849
 3BT  H1'2  H  HNH2  0   0.397  -1.9764   0.5145  -7.1291
 3BT  HN2'  H  H     0   0.332  -0.4157  -2.4334  -6.2931
 3BT  CD    C  CH2   0  -0.519   0.2860   1.1455  -2.3114

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
 3BT  CA   CB    single    1.527  0.020  1.527
 3BT  CA   S     single    1.814  0.020  1.814
 3BT  CA   HCA1  single    0.970  0.020  1.090
 3BT  CA   HCA2  single    0.970  0.020  1.090
 3BT  CB   C1    single    1.505  0.020  1.505
 3BT  CB   HCB1  single    0.970  0.020  1.090
 3BT  CB   HCB2  single    0.970  0.020  1.090
 3BT  N1   C     single    1.364  0.020  1.364
 3BT  N1   HN11  single    0.890  0.020  1.040
 3BT  N1   HN12  single    0.890  0.020  1.040
 3BT  N2   C     double    1.269  0.020  1.269
 3BT  N2   HN21  single    0.890  0.020  1.040
 3BT  C    S     single    1.785  0.020  1.785
 3BT  C3   C2    aromatic  1.392  0.020  1.392
 3BT  C3   C4    aromatic  1.392  0.020  1.392
 3BT  C3   CD    single    1.504  0.020  1.504
 3BT  C2   C1    aromatic  1.392  0.020  1.392
 3BT  C2   H21   single    0.930  0.020  1.080
 3BT  C1   C6    aromatic  1.393  0.020  1.393
 3BT  C6   C5    aromatic  1.387  0.020  1.387
 3BT  C6   H61   single    0.930  0.020  1.080
 3BT  C5   C4    aromatic  1.388  0.020  1.388
 3BT  C5   H51   single    0.930  0.020  1.080
 3BT  C4   H41   single    0.930  0.020  1.080
 3BT  CC   CD    single    1.527  0.020  1.527
 3BT  CC   S'    single    1.813  0.020  1.813
 3BT  CC   HCC1  single    0.970  0.020  1.090
 3BT  CC   HCC2  single    0.970  0.020  1.090
 3BT  CD   HCD1  single    0.970  0.020  1.090
 3BT  CD   HCD2  single    0.970  0.020  1.090
 3BT  N1'  C'    single    1.364  0.020  1.364
 3BT  N1'  H1'1  single    0.890  0.020  1.040
 3BT  N1'  H1'2  single    0.890  0.020  1.040
 3BT  N2'  C'    double    1.270  0.020  1.270
 3BT  N2'  HN2'  single    0.890  0.020  1.040
 3BT  C'   S'    single    1.775  0.020  1.775

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
 3BT  HCA2  CA   HCA1  108.79  3.000
 3BT  HCA2  CA   S     109.19  3.000
 3BT  HCA1  CA   S     109.64  3.000
 3BT  HCA2  CA   CB    110.24  3.000
 3BT  HCA1  CA   CB    110.03  3.000
 3BT  S     CA   CB    108.94  3.000
 3BT  HCB2  CB   HCB1  107.18  3.000
 3BT  HCB2  CB   C1    110.18  3.000
 3BT  HCB1  CB   C1    109.90  3.000
 3BT  HCB2  CB   CA    109.81  3.000
 3BT  HCB1  CB   CA    109.57  3.000
 3BT  C1    CB   CA    110.15  3.000
 3BT  HN12  N1   HN11  113.68  3.000
 3BT  HN12  N1   C     118.46  3.000
 3BT  HN11  N1   C     115.09  3.000
 3BT  HN21  N2   C     113.73  3.000
 3BT  S     C    N2    127.69  3.000
 3BT  S     C    N1    110.45  3.000
 3BT  N2    C    N1    121.80  3.000
 3BT  C     S    CA    102.02  3.000
 3BT  CD    C3   C4    120.47  3.000
 3BT  CD    C3   C2    120.72  3.000
 3BT  C4    C3   C2    118.78  3.000
 3BT  H21   C2   C1    119.30  3.000
 3BT  H21   C2   C3    119.22  3.000
 3BT  C1    C2   C3    121.48  3.000
 3BT  C6    C1   C2    118.77  3.000
 3BT  C6    C1   CB    120.29  3.000
 3BT  C2    C1   CB    120.91  3.000
 3BT  H61   C6   C5    119.85  3.000
 3BT  H61   C6   C1    119.74  3.000
 3BT  C5    C6   C1    120.41  3.000
 3BT  H51   C5   C4    119.93  3.000
 3BT  H51   C5   C6    119.91  3.000
 3BT  C4    C5   C6    120.16  3.000
 3BT  H41   C4   C5    119.92  3.000
 3BT  H41   C4   C3    119.68  3.000
 3BT  C5    C4   C3    120.40  3.000
 3BT  HCC2  CC   HCC1  108.22  3.000
 3BT  HCC2  CC   S'    109.02  3.000
 3BT  HCC1  CC   S'    109.08  3.000
 3BT  HCC2  CC   CD    110.91  3.000
 3BT  HCC1  CC   CD    110.82  3.000
 3BT  S'    CC   CD    108.75  3.000
 3BT  H1'2  N1'  H1'1  113.44  3.000
 3BT  H1'2  N1'  C'    118.77  3.000
 3BT  H1'1  N1'  C'    116.76  3.000
 3BT  HN2'  N2'  C'    111.24  3.000
 3BT  S'    C'   N2'   120.25  3.000
 3BT  S'    C'   N1'   111.47  3.000
 3BT  N2'   C'   N1'   128.22  3.000
 3BT  C'    S'   CC    101.72  3.000
 3BT  HCD2  CD   HCD1  107.13  3.000
 3BT  HCD2  CD   CC    109.87  3.000
 3BT  HCD1  CD   CC    109.88  3.000
 3BT  HCD2  CD   C3    109.73  3.000
 3BT  HCD1  CD   C3    110.07  3.000
 3BT  CC    CD   C3    110.11  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
 3BT  CONST_01  C6    C1   C2  C3      0.00   0.0  0
 3BT  CONST_02  C6    C5   C4  C3      0.00   0.0  0
 3BT  CONST_03  C5    C4   C3  C2      0.00   0.0  0
 3BT  CONST_04  C5    C6   C1  C2      0.00   0.0  0
 3BT  CONST_05  C4    C3   C2  C1      0.00   0.0  0
 3BT  CONST_06  C4    C5   C6  C1      0.00   0.0  0
 3BT  CONST_07  C3    C2   C1  CB    180.00   0.0  0
 3BT  CONST_08  C5    C6   C1  CB    180.00   0.0  0
 3BT  CONST_09  CD    C3   C2  C1    180.00   0.0  0
 3BT  CONST_10  CD    C3   C4  C5    180.00   0.0  0
 3BT  CONST_11  H51   C5   C4  C3    180.00   0.0  0
 3BT  CONST_12  H41   C4   C3  C2    180.00   0.0  0
 3BT  CONST_13  H61   C6   C1  C2    180.00   0.0  0
 3BT  CONST_14  H21   C2   C1  C6    180.00   0.0  0
 3BT  CONST_15  HN21  N2   C   N1    180.00   0.0  0
 3BT  CONST_16  HN11  N1   C   N2      0.00   0.0  0
 3BT  CONST_18  HN2'  N2'  C'  N1'     0.00   0.0  0
 3BT  Var_01    C2    C1   CB  CA    -96.42  30.0  2
 3BT  Var_02    CC    CD   C3  C2    -93.48  30.0  2
 3BT  Var_03    C1    CB   CA  S    -178.53  30.0  3
 3BT  Var_04    S'    CC   CD  C3   -179.30  30.0  1
 3BT  Var_05    N1    C    S   CA   -172.97  30.0  2
 3BT  Var_06    N1'   C'   S'  CC    179.69  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
 3BT  plan-1  CB    0.020
 3BT  plan-1  C3    0.020
 3BT  plan-1  C2    0.020
 3BT  plan-1  C1    0.020
 3BT  plan-1  C6    0.020
 3BT  plan-1  C5    0.020
 3BT  plan-1  C4    0.020
 3BT  plan-1  H21   0.020
 3BT  plan-1  H61   0.020
 3BT  plan-1  H51   0.020
 3BT  plan-1  H41   0.020
 3BT  plan-1  CD    0.020
 3BT  plan-2  N1    0.020
 3BT  plan-2  N2    0.020
 3BT  plan-2  C     0.020
 3BT  plan-2  S     0.020
 3BT  plan-2  HN11  0.020
 3BT  plan-2  HN12  0.020
 3BT  plan-2  HN21  0.020
 3BT  plan-3  N1'   0.020
 3BT  plan-3  N2'   0.020
 3BT  plan-3  C'    0.020
 3BT  plan-3  S'    0.020
 3BT  plan-3  H1'1  0.020
 3BT  plan-3  H1'2  0.020
 3BT  plan-3  HN2'  0.020

