# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:10:35 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: amino(4-iodo-1-benzothiophen-2-yl)methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1sc2cccc(I)c2c1
#
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
 ESI  ESI  amino(4-iodo-1-benzothiophen-2-yl)methaniminium  ligand  21  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ESI
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
 ESI  C0    C  C     0   0.612   3.4381  -1.4028   0.0275
 ESI  C1    C  CR5   0  -0.260   2.4061  -0.3743   0.0561
 ESI  N1    N  NH2   0  -0.760   3.1877  -2.5610   0.5836
 ESI  N2    N  NC2   1  -0.771   4.5853  -1.1416  -0.5520
 ESI  S2    S  S2    0   0.312   2.8351   1.3035   0.1321
 ESI  C3    C  CR56  0  -0.226   1.1694   1.7538   0.0801
 ESI  C4    C  CR56  0   0.323   0.3245   0.6284   0.0102
 ESI  C5    C  CR15  0  -0.219   1.0669  -0.5887  -0.0008
 ESI  C6    C  CR16  0  -0.268   0.6775   3.0555   0.1113
 ESI  C7    C  CR16  0  -0.254  -0.6884   3.2267   0.0608
 ESI  C8    C  CR16  0  -0.230  -1.5603   2.1307  -0.0142
 ESI  C9    C  CR6   0  -0.309  -1.0612   0.8485  -0.0406
 ESI  I9    I  I     0   0.094  -2.3852  -0.7744  -0.1521
 ESI  HH11  H  HNH2  0   0.444   3.8279  -3.3382   0.5137
 ESI  HH12  H  HNH2  0   0.452   2.3648  -2.6975   1.1487
 ESI  HH21  H  HNC2  0   0.447   4.7144  -0.3179  -1.1181
 ESI  HH22  H  HNC2  0   0.445   5.3505  -1.7994  -0.5356
 ESI  H5    H  HCR5  0   0.305   0.6215  -1.5709  -0.0802
 ESI  H6    H  HCR6  0   0.288   1.3451   3.9041   0.1671
 ESI  H7    H  HCR6  0   0.284  -1.1045   4.2248   0.0803
 ESI  H8    H  HCR6  0   0.290  -2.6257   2.3097  -0.0532

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
 ESI  C0  C1    single    1.457  0.020  1.457
 ESI  C0  N1    single    1.309  0.020  1.309
 ESI  C0  N2    double    1.312  0.020  1.312
 ESI  C1  S2    aromatic  1.733  0.020  1.733
 ESI  C1  C5    aromatic  1.357  0.020  1.357
 ESI  N1  HH11  single    0.860  0.020  1.020
 ESI  N1  HH12  single    0.860  0.020  1.020
 ESI  N2  HH21  single    0.860  0.020  1.020
 ESI  N2  HH22  single    0.860  0.020  1.020
 ESI  S2  C3    aromatic  1.726  0.020  1.726
 ESI  C3  C4    aromatic  1.409  0.020  1.409
 ESI  C3  C6    aromatic  1.392  0.020  1.392
 ESI  C4  C5    aromatic  1.426  0.020  1.426
 ESI  C4  C9    aromatic  1.404  0.020  1.404
 ESI  C5  H5    single    0.930  0.020  1.080
 ESI  C6  C7    aromatic  1.378  0.020  1.378
 ESI  C6  H6    single    0.930  0.020  1.080
 ESI  C7  C8    aromatic  1.403  0.020  1.403
 ESI  C7  H7    single    0.930  0.020  1.080
 ESI  C8  C9    aromatic  1.376  0.020  1.376
 ESI  C8  H8    single    0.930  0.020  1.080
 ESI  C9  I9    single    2.097  0.020  2.097

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
 ESI  N2    C0  N1    122.09  3.000
 ESI  N2    C0  C1    119.18  3.000
 ESI  N1    C0  C1    118.73  3.000
 ESI  C5    C1  S2    113.51  3.000
 ESI  C5    C1  C0    125.90  3.000
 ESI  S2    C1  C0    120.58  3.000
 ESI  HH12  N1  HH11  116.91  3.000
 ESI  HH12  N1  C0    120.96  3.000
 ESI  HH11  N1  C0    122.04  3.000
 ESI  HH22  N2  HH21  116.40  3.000
 ESI  HH22  N2  C0    121.75  3.000
 ESI  HH21  N2  C0    121.54  3.000
 ESI  C3    S2  C1     90.71  3.000
 ESI  C6    C3  C4    122.42  3.000
 ESI  C6    C3  S2    125.76  3.000
 ESI  C4    C3  S2    111.82  3.000
 ESI  C9    C4  C5    130.35  3.000
 ESI  C9    C4  C3    117.93  3.000
 ESI  C5    C4  C3    111.71  3.000
 ESI  H5    C5  C4    124.16  3.000
 ESI  H5    C5  C1    123.56  3.000
 ESI  C4    C5  C1    112.24  3.000
 ESI  H6    C6  C7    121.11  3.000
 ESI  H6    C6  C3    121.12  3.000
 ESI  C7    C6  C3    117.77  3.000
 ESI  H7    C7  C8    118.88  3.000
 ESI  H7    C7  C6    119.70  3.000
 ESI  C8    C7  C6    121.42  3.000
 ESI  H8    C8  C9    120.73  3.000
 ESI  H8    C8  C7    119.03  3.000
 ESI  C9    C8  C7    120.24  3.000
 ESI  I9    C9  C8    119.54  3.000
 ESI  I9    C9  C4    120.24  3.000
 ESI  C8    C9  C4    120.22  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
 ESI  CONST_01  C4    C3  S2  C1    0.00   0.0  0
 ESI  CONST_02  C6    C3  S2  C1  180.00   0.0  0
 ESI  CONST_03  C3    C4  C5  C1    0.00   0.0  0
 ESI  CONST_04  C9    C4  C5  C1  180.00   0.0  0
 ESI  CONST_05  C4    C5  C1  S2    0.00   0.0  0
 ESI  CONST_06  C5    C4  C3  S2    0.00   0.0  0
 ESI  CONST_07  C9    C4  C3  S2  180.00   0.0  0
 ESI  CONST_08  C7    C6  C3  S2  180.00   0.0  0
 ESI  CONST_09  C5    C1  S2  C3    0.00   0.0  0
 ESI  CONST_10  C8    C9  C4  C3    0.00   0.0  0
 ESI  CONST_11  C8    C7  C6  C3    0.00   0.0  0
 ESI  CONST_12  C7    C6  C3  C4    0.00   0.0  0
 ESI  CONST_13  C7    C8  C9  C4    0.00   0.0  0
 ESI  CONST_14  C6    C3  C4  C5  180.00   0.0  0
 ESI  CONST_15  C8    C9  C4  C5  180.00   0.0  0
 ESI  CONST_16  C9    C4  C3  C6    0.00   0.0  0
 ESI  CONST_17  C9    C8  C7  C6    0.00   0.0  0
 ESI  CONST_18  C3    S2  C1  C0  180.00   0.0  0
 ESI  CONST_19  C4    C5  C1  C0  180.00   0.0  0
 ESI  CONST_20  I9    C9  C4  C3  180.00   0.0  0
 ESI  CONST_21  I9    C9  C4  C5    0.00   0.0  0
 ESI  CONST_22  I9    C9  C8  C7  180.00   0.0  0
 ESI  CONST_23  H5    C5  C1  S2  180.00   0.0  0
 ESI  CONST_24  H6    C6  C3  S2    0.00   0.0  0
 ESI  CONST_25  H7    C7  C6  C3  180.00   0.0  0
 ESI  CONST_26  H8    C8  C9  C4  180.00   0.0  0
 ESI  CONST_27  HH11  N1  C0  C1  180.00   0.0  0
 ESI  CONST_28  HH12  N1  C0  C1    0.00   0.0  0
 ESI  CONST_29  HH21  N2  C0  C1    0.00   0.0  0
 ESI  CONST_30  HH22  N2  C0  C1  180.00   0.0  0
 ESI  Var_01    S2    C1  C0  N1  148.06  30.0  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
 ESI  plan-1  C0    0.020
 ESI  plan-1  C1    0.020
 ESI  plan-1  S2    0.020
 ESI  plan-1  C3    0.020
 ESI  plan-1  C4    0.020
 ESI  plan-1  C5    0.020
 ESI  plan-1  C6    0.020
 ESI  plan-1  C7    0.020
 ESI  plan-1  C8    0.020
 ESI  plan-1  C9    0.020
 ESI  plan-1  I9    0.020
 ESI  plan-1  H5    0.020
 ESI  plan-1  H6    0.020
 ESI  plan-1  H7    0.020
 ESI  plan-1  H8    0.020
 ESI  plan-2  C0    0.020
 ESI  plan-2  C1    0.020
 ESI  plan-2  N1    0.020
 ESI  plan-2  N2    0.020
 ESI  plan-2  HH11  0.020
 ESI  plan-2  HH12  0.020
 ESI  plan-2  HH21  0.020
 ESI  plan-2  HH22  0.020

