# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:37:39 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: amino(thieno[2,3-b]pyridin-2-yl)methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1sc2ncccc2c1
#
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
 ESP  ESP  amino(thieno[2,3-b]pyridin-2-yl)methaniminium  ligand  20  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ESP
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
 ESP  C0    C  C     0   0.612  -2.7051  -0.2274   0.0167
 ESP  C1    C  CR5   0  -0.252  -1.2492  -0.1775  -0.0035
 ESP  N1    N  NH2   0  -0.772  -3.3794   0.8018   0.4716
 ESP  N2    N  NC2   1  -0.762  -3.3040  -1.3038  -0.4285
 ESP  S2    S  S2    0   0.276  -0.4209   1.3372  -0.2121
 ESP  C3    C  CR56  0  -0.024   1.1087   0.5286  -0.0813
 ESP  C4    C  CR56  0   0.134   0.9525  -0.8546   0.1067
 ESP  C5    C  CR15  0  -0.199  -0.4171  -1.2399   0.1485
 ESP  N6    N  N     0  -0.402   2.2602   1.1701  -0.1672
 ESP  C7    C  CR16  0  -0.066   3.3465   0.4241  -0.0550
 ESP  C8    C  CR16  0  -0.320   3.3257  -0.9626   0.1422
 ESP  C9    C  CR16  0  -0.177   2.1175  -1.6184   0.2244
 ESP  HH11  H  HNH2  0   0.446  -2.9231   1.5514   0.9673
 ESP  HH12  H  HNH2  0   0.445  -4.3884   0.8226   0.4574
 ESP  HH21  H  HNC2  0   0.444  -4.3037  -1.4254  -0.3607
 ESP  HH22  H  HNC2  0   0.452  -2.7884  -2.0236  -0.9091
 ESP  H5    H  HCR5  0   0.308  -0.7496  -2.2556   0.3141
 ESP  H7    H  HCR6  0   0.282   4.2948   0.9434  -0.1240
 ESP  H8    H  HCR6  0   0.286   4.2583  -1.5019   0.2269
 ESP  H9    H  HCR6  0   0.288   2.0655  -2.6891   0.3715

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
 ESP  C0  C1    single    1.457  0.020  1.457
 ESP  C0  N1    single    1.312  0.020  1.312
 ESP  C0  N2    double    1.310  0.020  1.310
 ESP  C1  S2    aromatic  1.739  0.020  1.739
 ESP  C1  C5    aromatic  1.358  0.020  1.358
 ESP  N1  HH11  single    0.860  0.020  1.020
 ESP  N1  HH12  single    0.860  0.020  1.020
 ESP  N2  HH21  single    0.860  0.020  1.020
 ESP  N2  HH22  single    0.860  0.020  1.020
 ESP  S2  C3    aromatic  1.735  0.020  1.735
 ESP  C3  C4    aromatic  1.405  0.020  1.405
 ESP  C3  N6    aromatic  1.321  0.020  1.321
 ESP  C4  C5    aromatic  1.423  0.020  1.423
 ESP  C4  C9    aromatic  1.398  0.020  1.398
 ESP  C5  H5    single    0.930  0.020  1.080
 ESP  N6  C7    aromatic  1.323  0.020  1.323
 ESP  C7  C8    aromatic  1.401  0.020  1.401
 ESP  C7  H7    single    0.930  0.020  1.080
 ESP  C8  C9    aromatic  1.377  0.020  1.377
 ESP  C8  H8    single    0.930  0.020  1.080
 ESP  C9  H9    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
 ESP  N2    C0  N1    121.85  3.000
 ESP  N2    C0  C1    118.71  3.000
 ESP  N1    C0  C1    119.44  3.000
 ESP  C5    C1  S2    113.77  3.000
 ESP  C5    C1  C0    125.73  3.000
 ESP  S2    C1  C0    120.50  3.000
 ESP  HH12  N1  HH11  116.38  3.000
 ESP  HH12  N1  C0    121.67  3.000
 ESP  HH11  N1  C0    121.42  3.000
 ESP  HH22  N2  HH21  116.93  3.000
 ESP  HH22  N2  C0    121.02  3.000
 ESP  HH21  N2  C0    121.94  3.000
 ESP  C3    S2  C1     90.28  3.000
 ESP  N6    C3  C4    125.73  3.000
 ESP  N6    C3  S2    122.50  3.000
 ESP  C4    C3  S2    111.77  3.000
 ESP  C9    C4  C5    130.65  3.000
 ESP  C9    C4  C3    117.17  3.000
 ESP  C5    C4  C3    112.18  3.000
 ESP  H5    C5  C4    123.68  3.000
 ESP  H5    C5  C1    124.29  3.000
 ESP  C4    C5  C1    111.99  3.000
 ESP  C7    N6  C3    115.88  3.000
 ESP  H7    C7  C8    119.77  3.000
 ESP  H7    C7  N6    116.30  3.000
 ESP  C8    C7  N6    123.93  3.000
 ESP  H8    C8  C9    120.98  3.000
 ESP  H8    C8  C7    119.49  3.000
 ESP  C9    C8  C7    119.52  3.000
 ESP  H9    C9  C8    121.43  3.000
 ESP  H9    C9  C4    120.80  3.000
 ESP  C8    C9  C4    117.77  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
 ESP  CONST_01  C4    C3  S2  C1    0.00   0.0  0
 ESP  CONST_02  N6    C3  S2  C1  180.00   0.0  0
 ESP  CONST_03  C3    C4  C5  C1    0.00   0.0  0
 ESP  CONST_04  C9    C4  C5  C1  180.00   0.0  0
 ESP  CONST_05  C4    C5  C1  S2    0.00   0.0  0
 ESP  CONST_06  C5    C4  C3  S2    0.00   0.0  0
 ESP  CONST_07  C9    C4  C3  S2  180.00   0.0  0
 ESP  CONST_08  C7    N6  C3  S2  180.00   0.0  0
 ESP  CONST_09  C5    C1  S2  C3    0.00   0.0  0
 ESP  CONST_10  C8    C9  C4  C3    0.00   0.0  0
 ESP  CONST_11  C8    C7  N6  C3    0.00   0.0  0
 ESP  CONST_12  C7    N6  C3  C4    0.00   0.0  0
 ESP  CONST_13  C7    C8  C9  C4    0.00   0.0  0
 ESP  CONST_14  N6    C3  C4  C5  180.00   0.0  0
 ESP  CONST_15  C8    C9  C4  C5  180.00   0.0  0
 ESP  CONST_16  C9    C4  C3  N6    0.00   0.0  0
 ESP  CONST_17  C9    C8  C7  N6    0.00   0.0  0
 ESP  CONST_18  C3    S2  C1  C0  180.00   0.0  0
 ESP  CONST_19  C4    C5  C1  C0  180.00   0.0  0
 ESP  CONST_20  H5    C5  C1  S2  180.00   0.0  0
 ESP  CONST_21  H9    C9  C4  C3  180.00   0.0  0
 ESP  CONST_22  H7    C7  N6  C3  180.00   0.0  0
 ESP  CONST_23  H8    C8  C9  C4  180.00   0.0  0
 ESP  CONST_24  HH11  N1  C0  C1    0.00   0.0  0
 ESP  CONST_25  HH12  N1  C0  C1  180.00   0.0  0
 ESP  CONST_26  HH21  N2  C0  C1  180.00   0.0  0
 ESP  CONST_27  HH22  N2  C0  C1    0.00   0.0  0
 ESP  Var_01    S2    C1  C0  N1  -30.51  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
 ESP  plan-1  C0    0.020
 ESP  plan-1  C1    0.020
 ESP  plan-1  S2    0.020
 ESP  plan-1  C3    0.020
 ESP  plan-1  C4    0.020
 ESP  plan-1  C5    0.020
 ESP  plan-1  N6    0.020
 ESP  plan-1  C7    0.020
 ESP  plan-1  C8    0.020
 ESP  plan-1  C9    0.020
 ESP  plan-1  H5    0.020
 ESP  plan-1  H7    0.020
 ESP  plan-1  H8    0.020
 ESP  plan-1  H9    0.020
 ESP  plan-2  C0    0.020
 ESP  plan-2  C1    0.020
 ESP  plan-2  N1    0.020
 ESP  plan-2  N2    0.020
 ESP  plan-2  HH11  0.020
 ESP  plan-2  HH12  0.020
 ESP  plan-2  HH21  0.020
 ESP  plan-2  HH22  0.020

