# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:25:50 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (3E)-3-(1H-pyrrol-3-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\c2c[nH]cc2)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
 4P7  4P7  (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine  ligand  33  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_4P7
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
 4P7  C17  C  CR16  0  -0.319  -2.7788  -2.2172  -0.9366
 4P7  C16  C  CR16  0  -0.174  -1.8644  -1.1788  -1.0100
 4P7  C4   C  CR15  0  -0.449   3.5217  -0.1940  -0.4280
 4P7  C18  C  CR16  0  -0.068  -3.7183  -2.2022   0.0830
 4P7  C14  C  CR16  0  -0.079  -2.9162  -0.2391   0.9049
 4P7  C3   C  CR15  0  -0.030   4.5707  -1.0276  -0.1511
 4P7  C1   C  CR15  0  -0.049   2.7632  -1.9549   0.7491
 4P7  C15  C  CR6   0  -0.063  -1.9247  -0.1563  -0.0693
 4P7  C5   C  CR5   0   0.047   2.3496  -0.7744   0.1520
 4P7  C12  C  C     0   0.205  -1.0313   1.0339  -0.1150
 4P7  C11  C  C     0   0.051   0.4309   0.8483  -0.1240
 4P7  C6   C  C1    0  -0.382   0.9648  -0.3586   0.1546
 4P7  C10  C  CH2   0  -0.510   1.2292   2.0901  -0.3985
 4P7  C9   C  CH2   0  -0.473   0.5537   3.2869   0.2591
 4P7  C8   C  CH2   0  -0.321  -0.8871   3.3911  -0.2029
 4P7  N13  N  N     0  -0.403  -3.7883  -1.2345   0.9904
 4P7  N7   N  N     0  -0.386  -1.6368   2.1557  -0.1664
 4P7  N2   N  NR15  0  -0.578   4.0933  -2.0827   0.5665
 4P7  H32  H  HCR6  0   0.273  -2.7665  -3.0238  -1.6563
 4P7  H31  H  HCR6  0   0.273  -1.1218  -1.1601  -1.7978
 4P7  H33  H  HCR6  0   0.265  -4.4435  -3.0034   0.1699
 4P7  H30  H  HCR6  0   0.259  -2.9949   0.5406   1.6551
 4P7  H21  H  HCR5  0   0.277   5.6126  -0.9564  -0.4155
 4P7  H19  H  HCR5  0   0.281   2.1928  -2.6936   1.2891
 4P7  H23  H  H     0   0.247   0.2825  -1.1547   0.4340
 4P7  H28  H  HCH2  0   0.251   2.2441   1.9855  -0.0190
 4P7  H29  H  HCH2  0   0.243   1.3121   2.2597  -1.4779
 4P7  H27  H  HCH2  0   0.232   0.5879   3.1684   1.3458
 4P7  H26  H  HCH2  0   0.241   1.0882   4.2084   0.0219
 4P7  H24  H  HCH2  0   0.237  -1.4303   4.1271   0.3952
 4P7  H25  H  HCH2  0   0.234  -0.9257   3.7665  -1.2324
 4P7  H20  H  HNR5  0   0.416   4.6511  -2.8467   0.9104
 4P7  H22  H  HCR5  0   0.249   3.5879   0.7080  -1.0131

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
 4P7  C9   C8   single    1.517  0.020  1.517
 4P7  C9   C10  single    1.523  0.020  1.523
 4P7  C8   N7   single    1.446  0.020  1.446
 4P7  C10  C11  single    1.502  0.020  1.502
 4P7  N7   C12  double    1.276  0.020  1.276
 4P7  C4   C3   aromatic  1.368  0.020  1.368
 4P7  C4   C5   aromatic  1.431  0.020  1.431
 4P7  C11  C12  single    1.474  0.020  1.474
 4P7  C11  C6   double    1.349  0.020  1.349
 4P7  C3   N2   aromatic  1.362  0.020  1.362
 4P7  C12  C15  single    1.489  0.020  1.489
 4P7  C5   C6   single    1.446  0.020  1.446
 4P7  C5   C1   aromatic  1.386  0.020  1.386
 4P7  C15  C14  aromatic  1.392  0.020  1.392
 4P7  C15  C16  aromatic  1.391  0.020  1.391
 4P7  N2   C1   aromatic  1.349  0.020  1.349
 4P7  C14  N13  aromatic  1.326  0.020  1.326
 4P7  C16  C17  aromatic  1.386  0.020  1.386
 4P7  N13  C18  aromatic  1.328  0.020  1.328
 4P7  C18  C17  aromatic  1.387  0.020  1.387
 4P7  C17  H32  single    0.930  0.020  1.080
 4P7  C16  H31  single    0.930  0.020  1.080
 4P7  C4   H22  single    0.930  0.020  1.080
 4P7  C18  H33  single    0.930  0.020  1.080
 4P7  C14  H30  single    0.930  0.020  1.080
 4P7  C3   H21  single    0.930  0.020  1.080
 4P7  C1   H19  single    0.930  0.020  1.080
 4P7  C6   H23  single    0.930  0.020  1.080
 4P7  C10  H28  single    0.970  0.020  1.090
 4P7  C10  H29  single    0.970  0.020  1.090
 4P7  C9   H27  single    0.970  0.020  1.090
 4P7  C9   H26  single    0.970  0.020  1.090
 4P7  C8   H24  single    0.970  0.020  1.090
 4P7  C8   H25  single    0.970  0.020  1.090
 4P7  N2   H20  single    0.860  0.020  1.020

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
 4P7  H32  C17  C18  120.35  3.000
 4P7  H32  C17  C16  121.09  3.000
 4P7  C18  C17  C16  118.56  3.000
 4P7  H31  C16  C15  120.61  3.000
 4P7  H31  C16  C17  120.27  3.000
 4P7  C15  C16  C17  119.11  3.000
 4P7  H22  C4   C5   127.61  3.000
 4P7  H22  C4   C3   124.96  3.000
 4P7  C5   C4   C3   107.39  3.000
 4P7  H33  C18  N13  116.64  3.000
 4P7  H33  C18  C17  120.28  3.000
 4P7  N13  C18  C17  123.08  3.000
 4P7  H30  C14  N13  116.56  3.000
 4P7  H30  C14  C15  119.52  3.000
 4P7  N13  C14  C15  123.92  3.000
 4P7  H21  C3   N2   121.29  3.000
 4P7  H21  C3   C4   130.66  3.000
 4P7  N2   C3   C4   108.05  3.000
 4P7  H19  C1   N2   121.65  3.000
 4P7  H19  C1   C5   129.89  3.000
 4P7  N2   C1   C5   108.46  3.000
 4P7  C12  C15  C14  119.76  3.000
 4P7  C14  C15  C16  117.41  3.000
 4P7  C12  C15  C16  122.74  3.000
 4P7  C6   C5   C1   122.00  3.000
 4P7  C1   C5   C4   106.01  3.000
 4P7  C6   C5   C4   131.96  3.000
 4P7  N7   C12  C11  125.55  3.000
 4P7  C11  C12  C15  119.65  3.000
 4P7  N7   C12  C15  114.79  3.000
 4P7  C10  C11  C6   124.56  3.000
 4P7  C6   C11  C12  120.28  3.000
 4P7  C10  C11  C12  115.11  3.000
 4P7  H23  C6   C11  117.43  3.000
 4P7  H23  C6   C5   113.06  3.000
 4P7  C11  C6   C5   129.50  3.000
 4P7  H29  C10  H28  106.72  3.000
 4P7  H29  C10  C9   109.70  3.000
 4P7  H28  C10  C9   109.78  3.000
 4P7  H29  C10  C11  110.38  3.000
 4P7  H28  C10  C11  110.64  3.000
 4P7  C9   C10  C11  109.58  3.000
 4P7  H26  C9   H27  106.99  3.000
 4P7  H26  C9   C8   109.93  3.000
 4P7  H27  C9   C8   109.86  3.000
 4P7  H26  C9   C10  110.63  3.000
 4P7  H27  C9   C10  109.27  3.000
 4P7  C8   C9   C10  110.11  3.000
 4P7  H25  C8   H24  105.42  3.000
 4P7  H25  C8   N7   107.34  3.000
 4P7  H24  C8   N7   107.69  3.000
 4P7  H25  C8   C9   110.06  3.000
 4P7  H24  C8   C9   110.59  3.000
 4P7  N7   C8   C9   115.23  3.000
 4P7  C14  N13  C18  117.91  3.000
 4P7  C8   N7   C12  120.42  3.000
 4P7  H20  N2   C1   124.91  3.000
 4P7  H20  N2   C3   125.00  3.000
 4P7  C1   N2   C3   110.09  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
 4P7  CONST_01  C14  C15  C16  C17    0.00   0.0  0
 4P7  CONST_02  C14  N13  C18  C17    0.00   0.0  0
 4P7  CONST_03  N13  C14  C15  C16    0.00   0.0  0
 4P7  CONST_04  N13  C18  C17  C16    0.00   0.0  0
 4P7  CONST_05  C1   N2   C3   C4     0.00   0.0  0
 4P7  CONST_06  N2   C1   C5   C4     0.00   0.0  0
 4P7  CONST_07  C15  C14  N13  C18    0.00   0.0  0
 4P7  CONST_08  C15  C16  C17  C18    0.00   0.0  0
 4P7  CONST_09  C1   C5   C4   C3     0.00   0.0  0
 4P7  CONST_10  C5   C1   N2   C3     0.00   0.0  0
 4P7  CONST_11  N2   C3   C4   C5     0.00   0.0  0
 4P7  CONST_12  C12  C15  C16  C17  180.00   0.0  0
 4P7  CONST_13  N13  C14  C15  C12  180.00   0.0  0
 4P7  CONST_14  C6   C5   C4   C3   180.00   0.0  0
 4P7  CONST_15  N2   C1   C5   C6   180.00   0.0  0
 4P7  CONST_16  H30  C14  C15  C16  180.00   0.0  0
 4P7  CONST_17  H33  C18  C17  C16  180.00   0.0  0
 4P7  CONST_18  H20  N2   C3   C4   180.00   0.0  0
 4P7  CONST_19  H19  C1   C5   C4   180.00   0.0  0
 4P7  CONST_20  H31  C16  C17  C18  180.00   0.0  0
 4P7  CONST_21  H22  C4   C5   C1   180.00   0.0  0
 4P7  CONST_22  H21  C3   N2   C1   180.00   0.0  0
 4P7  CONST_23  H32  C17  C16  C15  180.00   0.0  0
 4P7  Var_01    N7   C12  C15  C16  122.75  30.0  2
 4P7  Var_02    C10  C11  C12  C15  170.35  30.0  1
 4P7  Var_03    C9   C8   N7   C12  -18.58  30.0  1
 4P7  Var_04    C9   C10  C11  C12   36.75  30.0  1
 4P7  Var_05    C8   C9   C10  C11  -54.98  30.0  1
 4P7  Var_06    N7   C8   C9   C10   47.21  30.0  1
 4P7  Var_07    C11  C6   C5   C4   -17.31  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
 4P7  plan-1  C4   0.020
 4P7  plan-1  C3   0.020
 4P7  plan-1  C1   0.020
 4P7  plan-1  C5   0.020
 4P7  plan-1  C6   0.020
 4P7  plan-1  N2   0.020
 4P7  plan-1  H21  0.020
 4P7  plan-1  H19  0.020
 4P7  plan-1  H20  0.020
 4P7  plan-1  H22  0.020
 4P7  plan-2  C17  0.020
 4P7  plan-2  C16  0.020
 4P7  plan-2  C18  0.020
 4P7  plan-2  C14  0.020
 4P7  plan-2  C15  0.020
 4P7  plan-2  C12  0.020
 4P7  plan-2  N13  0.020
 4P7  plan-2  H32  0.020
 4P7  plan-2  H31  0.020
 4P7  plan-2  H33  0.020
 4P7  plan-2  H30  0.020

