# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:21:22 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: (3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN=C(\C(C1)=C\c2sccc2)c3cccnc3
#
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
 4P6  4P6  (3E)-3-(thiophen-2-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine  ligand  32  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 OK
;

data_comp_4P6
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
 4P6  C1   C  CR16  0  -0.318  -2.9107  -2.2123  -0.8858
 4P6  C2   C  CR15  0  -0.178   3.9037  -2.2355   0.8723
 4P6  C3   C  CR16  0  -0.172  -1.9970  -1.1724  -0.9444
 4P6  C4   C  CR15  0  -0.223   2.5153  -1.9818   0.9521
 4P6  C5   C  CR16  0  -0.066  -3.8879  -2.1811   0.0974
 4P6  C6   C  CR16  0  -0.075  -3.1224  -0.2010   0.9132
 4P6  C7   C  CR15  0  -0.454   4.5785  -1.2343   0.2396
 4P6  C8   C  CR6   0  -0.070  -2.0959  -0.1334  -0.0250
 4P6  C9   C  CR5   0  -0.169   2.1414  -0.7802   0.3973
 4P6  C10  C  C     0   0.210  -1.2051   1.0585  -0.0588
 4P6  C11  C  C     0   0.065   0.2617   0.8781  -0.0119
 4P6  C12  C  C1    0  -0.331   0.7733  -0.3222   0.3243
 4P6  C13  C  CH2   0  -0.516   1.0576   2.1123  -0.3168
 4P6  C14  C  CH2   0  -0.473   0.3712   3.3234   0.3036
 4P6  C15  C  CH2   0  -0.323  -1.0613   3.4161  -0.1836
 4P6  N16  N  N     0  -0.402  -3.9944  -1.1972   0.9837
 4P6  N17  N  N     0  -0.373  -1.8052   2.1783  -0.1520
 4P6  S18  S  S2    0   0.207   3.5315   0.0243  -0.2516
 4P6  H19  H  HCR6  0   0.275  -2.8700  -3.0311  -1.5904
 4P6  H21  H  HCR6  0   0.275  -1.2256  -1.1655  -1.7042
 4P6  H22  H  HCR5  0   0.270   1.8031  -2.6592   1.4032
 4P6  H23  H  HCR6  0   0.267  -4.6141  -2.9825   0.1720
 4P6  H24  H  HCR6  0   0.261  -3.2306   0.5920   1.6456
 4P6  H25  H  HCR5  0   0.302   5.6364  -1.1685   0.0368
 4P6  H26  H  H     0   0.265   0.0768  -1.1070   0.5981
 4P6  H28  H  HCH2  0   0.251   2.0733   2.0397   0.0694
 4P6  H27  H  HCH2  0   0.257   1.1401   2.2460  -1.4010
 4P6  H30  H  HCH2  0   0.237   0.3909   3.2293   1.3927
 4P6  H29  H  HCH2  0   0.248   0.9105   4.2378   0.0516
 4P6  H32  H  HCH2  0   0.243  -1.6199   4.1530   0.3984
 4P6  H31  H  HCH2  0   0.240  -1.0860   3.7808  -1.2171
 4P6  H20  H  HCR5  0   0.272   4.3801  -3.1228   1.2625

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
 4P6  C1   C5   aromatic  1.387  0.020  1.387
 4P6  C1   C3   aromatic  1.386  0.020  1.386
 4P6  C5   N16  aromatic  1.328  0.020  1.328
 4P6  C3   C8   aromatic  1.391  0.020  1.391
 4P6  N16  C6   aromatic  1.326  0.020  1.326
 4P6  C8   C6   aromatic  1.392  0.020  1.392
 4P6  C8   C10  single    1.488  0.020  1.488
 4P6  N17  C10  double    1.274  0.020  1.274
 4P6  N17  C15  single    1.445  0.020  1.445
 4P6  C10  C11  single    1.479  0.020  1.479
 4P6  C15  C14  single    1.516  0.020  1.516
 4P6  C14  C13  single    1.524  0.020  1.524
 4P6  C11  C13  single    1.500  0.020  1.500
 4P6  C11  C12  double    1.347  0.020  1.347
 4P6  C12  C9   single    1.445  0.020  1.445
 4P6  C9   S18  aromatic  1.732  0.020  1.732
 4P6  C9   C4   aromatic  1.375  0.020  1.375
 4P6  S18  C7   aromatic  1.709  0.020  1.709
 4P6  C4   C2   aromatic  1.414  0.020  1.414
 4P6  C7   C2   aromatic  1.363  0.020  1.363
 4P6  C1   H19  single    0.930  0.020  1.080
 4P6  C2   H20  single    0.930  0.020  1.080
 4P6  C3   H21  single    0.930  0.020  1.080
 4P6  C4   H22  single    0.930  0.020  1.080
 4P6  C5   H23  single    0.930  0.020  1.080
 4P6  C6   H24  single    0.930  0.020  1.080
 4P6  C7   H25  single    0.930  0.020  1.080
 4P6  C12  H26  single    0.930  0.020  1.080
 4P6  C13  H28  single    0.970  0.020  1.090
 4P6  C13  H27  single    0.970  0.020  1.090
 4P6  C14  H30  single    0.970  0.020  1.090
 4P6  C14  H29  single    0.970  0.020  1.090
 4P6  C15  H32  single    0.970  0.020  1.090
 4P6  C15  H31  single    0.970  0.020  1.090

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
 4P6  H19  C1   C5   120.38  3.000
 4P6  H19  C1   C3   121.07  3.000
 4P6  C5   C1   C3   118.55  3.000
 4P6  H20  C2   C7   123.55  3.000
 4P6  H20  C2   C4   124.08  3.000
 4P6  C7   C2   C4   112.37  3.000
 4P6  H21  C3   C8   120.65  3.000
 4P6  H21  C3   C1   120.29  3.000
 4P6  C8   C3   C1   119.06  3.000
 4P6  H22  C4   C9   122.44  3.000
 4P6  H22  C4   C2   123.91  3.000
 4P6  C9   C4   C2   113.64  3.000
 4P6  H23  C5   N16  116.61  3.000
 4P6  H23  C5   C1   120.28  3.000
 4P6  N16  C5   C1   123.11  3.000
 4P6  H24  C6   N16  116.60  3.000
 4P6  H24  C6   C8   119.54  3.000
 4P6  N16  C6   C8   123.86  3.000
 4P6  H25  C7   S18  120.10  3.000
 4P6  H25  C7   C2   128.12  3.000
 4P6  S18  C7   C2   111.78  3.000
 4P6  C10  C8   C6   119.70  3.000
 4P6  C10  C8   C3   122.73  3.000
 4P6  C6   C8   C3   117.49  3.000
 4P6  S18  C9   C12  126.43  3.000
 4P6  S18  C9   C4   109.80  3.000
 4P6  C12  C9   C4   123.70  3.000
 4P6  N17  C10  C11  125.23  3.000
 4P6  C11  C10  C8   119.69  3.000
 4P6  N17  C10  C8   115.06  3.000
 4P6  C13  C11  C12  125.61  3.000
 4P6  C12  C11  C10  119.55  3.000
 4P6  C13  C11  C10  114.81  3.000
 4P6  H26  C12  C11  117.63  3.000
 4P6  H26  C12  C9   111.48  3.000
 4P6  C11  C12  C9   130.89  3.000
 4P6  H27  C13  H28  106.79  3.000
 4P6  H27  C13  C14  109.86  3.000
 4P6  H28  C13  C14  109.18  3.000
 4P6  H27  C13  C11  109.97  3.000
 4P6  H28  C13  C11  111.59  3.000
 4P6  C14  C13  C11  109.40  3.000
 4P6  H29  C14  H30  107.05  3.000
 4P6  H29  C14  C15  109.98  3.000
 4P6  H30  C14  C15  110.02  3.000
 4P6  H29  C14  C13  110.45  3.000
 4P6  H30  C14  C13  109.21  3.000
 4P6  C15  C14  C13  110.08  3.000
 4P6  H31  C15  H32  105.44  3.000
 4P6  H31  C15  N17  107.11  3.000
 4P6  H32  C15  N17  107.63  3.000
 4P6  H31  C15  C14  110.16  3.000
 4P6  H32  C15  C14  110.68  3.000
 4P6  N17  C15  C14  115.29  3.000
 4P6  C6   N16  C5   117.93  3.000
 4P6  C15  N17  C10  120.81  3.000
 4P6  C9   S18  C7    92.40  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
 4P6  CONST_01  C6   N16  C5   C1     0.00   0.0  0
 4P6  CONST_02  C6   C8   C3   C1     0.00   0.0  0
 4P6  CONST_03  S18  C9   C4   C2     0.00   0.0  0
 4P6  CONST_04  C9   S18  C7   C2     0.00   0.0  0
 4P6  CONST_05  N16  C5   C1   C3     0.00   0.0  0
 4P6  CONST_06  N16  C6   C8   C3     0.00   0.0  0
 4P6  CONST_07  C7   S18  C9   C4     0.00   0.0  0
 4P6  CONST_08  S18  C7   C2   C4     0.00   0.0  0
 4P6  CONST_09  C8   C3   C1   C5     0.00   0.0  0
 4P6  CONST_10  C8   C6   N16  C5     0.00   0.0  0
 4P6  CONST_11  C9   C4   C2   C7     0.00   0.0  0
 4P6  CONST_12  C10  C8   C3   C1   180.00   0.0  0
 4P6  CONST_13  N16  C6   C8   C10  180.00   0.0  0
 4P6  CONST_14  C12  C9   C4   C2   180.00   0.0  0
 4P6  CONST_15  C12  C9   S18  C7   180.00   0.0  0
 4P6  CONST_16  H23  C5   C1   C3   180.00   0.0  0
 4P6  CONST_17  H24  C6   C8   C3   180.00   0.0  0
 4P6  CONST_18  H25  C7   C2   C4   180.00   0.0  0
 4P6  CONST_19  H21  C3   C1   C5   180.00   0.0  0
 4P6  CONST_20  H22  C4   C2   C7   180.00   0.0  0
 4P6  CONST_21  H19  C1   C3   C8   180.00   0.0  0
 4P6  CONST_22  H20  C2   C4   C9   180.00   0.0  0
 4P6  Var_01    N17  C10  C8   C3   122.79  30.0  2
 4P6  Var_02    C13  C11  C10  C8   168.72  30.0  1
 4P6  Var_03    C14  C15  N17  C10  -17.33  30.0  1
 4P6  Var_04    C14  C13  C11  C10   38.49  30.0  1
 4P6  Var_05    C15  C14  C13  C11  -55.65  30.0  1
 4P6  Var_06    N17  C15  C14  C13   46.29  30.0  1
 4P6  Var_07    C11  C12  C9   C4   169.80  30.0  1
 4P6  Var_08    C10  C11  C12  C9   177.36  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
 4P6  plan-1  C2   0.020
 4P6  plan-1  C4   0.020
 4P6  plan-1  C7   0.020
 4P6  plan-1  C9   0.020
 4P6  plan-1  C12  0.020
 4P6  plan-1  S18  0.020
 4P6  plan-1  H22  0.020
 4P6  plan-1  H25  0.020
 4P6  plan-1  H20  0.020
 4P6  plan-2  C1   0.020
 4P6  plan-2  C3   0.020
 4P6  plan-2  C5   0.020
 4P6  plan-2  C6   0.020
 4P6  plan-2  C8   0.020
 4P6  plan-2  C10  0.020
 4P6  plan-2  N16  0.020
 4P6  plan-2  H19  0.020
 4P6  plan-2  H21  0.020
 4P6  plan-2  H23  0.020
 4P6  plan-2  H24  0.020

