# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:40:29 2021
#   Inital geometry file: a 82 line input string
#   Ligand name: (~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=NCc1cccnc1)c2ccc(Cl)cc2
#
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
 SVG  SVG  (~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine  ligand  30  17  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SVG
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
 SVG  N1   N   N     0  -0.402  41.5388  132.3429  10.8193
 SVG  C4   C   CR16  0  -0.314  36.7627  131.1102  16.3894
 SVG  C5   C   CR16  0  -0.192  35.6158  130.3378  16.2711
 SVG  C6   C   C     0   0.226  39.0238  131.8446  15.5710
 SVG  C7   C   CH3   0  -0.780  39.3370  132.4998  16.8867
 SVG  C8   C   CH2   0  -0.351  40.9053  132.7845  14.5235
 SVG  C10  C   CR16  0  -0.180  42.7985  133.4563  13.0183
 SVG  C13  C   CR16  0  -0.103  40.9815  132.2963  12.0264
 SVG  N    N   N     0  -0.375  39.7188  131.9734  14.5172
 SVG  C    C   CR6   0  -0.050  35.5186  129.4310  15.2297
 SVG  C1   C   CR16  0  -0.196  36.5449  129.2923  14.3051
 SVG  C11  C   CR16  0  -0.318  43.3882  133.5108  11.7675
 SVG  C12  C   CR16  0  -0.078  42.7171  132.9383  10.6959
 SVG  C2   C   CR16  0  -0.289  37.6755  130.0789  14.4298
 SVG  C3   C   CR6   0   0.067  37.8066  130.9975  15.4733
 SVG  C9   C   CR6   0  -0.021  41.5617  132.8363  13.1685
 SVG  H1   H   HCR6  0   0.269  36.8161  131.8176  17.2061
 SVG  H2   H   HCR6  0   0.283  34.8113  130.4471  16.9853
 SVG  H3   H   HCH3  0   0.262  38.9047  131.9674  17.7303
 SVG  H4   H   HCH3  0   0.272  40.4120  132.5634  17.0504
 SVG  H5   H   HCH3  0   0.273  38.9493  133.5217  16.9042
 SVG  H6   H   HCH2  0   0.259  41.6388  132.4124  15.2505
 SVG  H7   H   HCH2  0   0.261  40.6819  133.8111  14.8405
 SVG  H8   H   HCR6  0   0.264  43.2971  133.8927  13.8764
 SVG  H9   H   HCR6  0   0.260  40.0214  131.7992  12.0973
 SVG  H10  H   HCR6  0   0.281  36.4642  128.5772  13.4978
 SVG  H11  H   HCR6  0   0.269  44.3486  133.9856  11.6207
 SVG  H12  H   HCR6  0   0.260  43.1500  132.9630   9.7018
 SVG  H13  H   HCR6  0   0.268  38.4751  129.9731  13.7094
 SVG  CL   CL  CL    0  -0.124  34.0975  128.4534  15.0772

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
 SVG  C12  C11  aromatic  1.388  0.020  1.388
 SVG  C12  N1   aromatic  1.326  0.020  1.326
 SVG  C11  C10  aromatic  1.384  0.020  1.384
 SVG  N1   C13  aromatic  1.330  0.020  1.330
 SVG  C10  C9   aromatic  1.392  0.020  1.392
 SVG  C13  C9   aromatic  1.390  0.020  1.390
 SVG  C9   C8   single    1.507  0.020  1.507
 SVG  C1   C2   aromatic  1.383  0.020  1.383
 SVG  C1   C    aromatic  1.388  0.020  1.388
 SVG  C2   C3   aromatic  1.396  0.020  1.396
 SVG  N    C8   single    1.437  0.020  1.437
 SVG  N    C6   double    1.269  0.020  1.269
 SVG  CL   C    single    1.732  0.020  1.732
 SVG  C    C5   aromatic  1.384  0.020  1.384
 SVG  C3   C6   single    1.486  0.020  1.486
 SVG  C3   C4   aromatic  1.393  0.020  1.393
 SVG  C6   C7   single    1.503  0.020  1.503
 SVG  C5   C4   aromatic  1.388  0.020  1.388
 SVG  C4   H1   single    0.930  0.020  1.080
 SVG  C5   H2   single    0.930  0.020  1.080
 SVG  C7   H3   single    0.970  0.020  1.090
 SVG  C7   H4   single    0.970  0.020  1.090
 SVG  C7   H5   single    0.970  0.020  1.090
 SVG  C8   H6   single    0.970  0.020  1.090
 SVG  C8   H7   single    0.970  0.020  1.090
 SVG  C10  H8   single    0.930  0.020  1.080
 SVG  C13  H9   single    0.930  0.020  1.080
 SVG  C1   H10  single    0.930  0.020  1.080
 SVG  C11  H11  single    0.930  0.020  1.080
 SVG  C12  H12  single    0.930  0.020  1.080
 SVG  C2   H13  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
 SVG  C12  N1   C13  118.19  3.000
 SVG  H1   C4   C3   120.81  3.000
 SVG  H1   C4   C5   117.98  3.000
 SVG  C3   C4   C5   121.20  3.000
 SVG  H2   C5   C    120.73  3.000
 SVG  H2   C5   C4   120.15  3.000
 SVG  C    C5   C4   119.12  3.000
 SVG  C3   C6   N    116.86  3.000
 SVG  C3   C6   C7   118.48  3.000
 SVG  N    C6   C7   124.66  3.000
 SVG  H5   C7   H4   107.04  3.000
 SVG  H5   C7   H3   107.72  3.000
 SVG  H4   C7   H3   107.73  3.000
 SVG  H5   C7   C6   110.35  3.000
 SVG  H4   C7   C6   111.27  3.000
 SVG  H3   C7   C6   112.52  3.000
 SVG  H7   C8   H6   105.18  3.000
 SVG  H7   C8   C9   108.44  3.000
 SVG  H6   C8   C9   108.43  3.000
 SVG  H7   C8   N    111.17  3.000
 SVG  H6   C8   N    111.30  3.000
 SVG  C9   C8   N    112.04  3.000
 SVG  H8   C10  C9   120.18  3.000
 SVG  H8   C10  C11  120.23  3.000
 SVG  C9   C10  C11  119.59  3.000
 SVG  H9   C13  C9   119.62  3.000
 SVG  H9   C13  N1   116.53  3.000
 SVG  C9   C13  N1   123.84  3.000
 SVG  C8   N    C6   120.39  3.000
 SVG  CL   C    C1   119.45  3.000
 SVG  CL   C    C5   119.58  3.000
 SVG  C1   C    C5   120.97  3.000
 SVG  H10  C1   C2   120.29  3.000
 SVG  H10  C1   C    120.54  3.000
 SVG  C2   C1   C    119.17  3.000
 SVG  H11  C11  C12  120.38  3.000
 SVG  H11  C11  C10  121.23  3.000
 SVG  C12  C11  C10  118.39  3.000
 SVG  H12  C12  C11  120.35  3.000
 SVG  H12  C12  N1   116.76  3.000
 SVG  C11  C12  N1   122.89  3.000
 SVG  H13  C2   C3   119.52  3.000
 SVG  H13  C2   C1   119.26  3.000
 SVG  C3   C2   C1   121.22  3.000
 SVG  C2   C3   C6   120.07  3.000
 SVG  C6   C3   C4   121.62  3.000
 SVG  C2   C3   C4   118.30  3.000
 SVG  C13  C9   C10  117.09  3.000
 SVG  C13  C9   C8   122.93  3.000
 SVG  C10  C9   C8   119.98  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
 SVG  CONST_01  C10  C11  C12  N1      0.00   0.0  0
 SVG  CONST_02  C10  C9   C13  N1      0.00   0.0  0
 SVG  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 SVG  CONST_04  C1   C    C5   C4      0.00   0.0  0
 SVG  CONST_05  C2   C1   C    C5      0.00   0.0  0
 SVG  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 SVG  CONST_07  C11  C12  N1   C13     0.00   0.0  0
 SVG  CONST_08  C11  C10  C9   C13     0.00   0.0  0
 SVG  CONST_09  C3   C2   C1   C       0.00   0.0  0
 SVG  CONST_10  C3   C4   C5   C       0.00   0.0  0
 SVG  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 SVG  CONST_12  C9   C13  N1   C12     0.00   0.0  0
 SVG  CONST_13  C8   C9   C13  N1    180.00   0.0  0
 SVG  CONST_14  CL   C    C5   C4    180.00   0.0  0
 SVG  CONST_15  C6   C3   C4   C5    180.00   0.0  0
 SVG  CONST_16  C1   C2   C3   C6    180.00   0.0  0
 SVG  CONST_17  C11  C10  C9   C8    180.00   0.0  0
 SVG  CONST_18  CL   C    C1   C2    180.00   0.0  0
 SVG  CONST_19  H11  C11  C12  N1    180.00   0.0  0
 SVG  CONST_20  H13  C2   C3   C4    180.00   0.0  0
 SVG  CONST_21  H10  C1   C    C5    180.00   0.0  0
 SVG  CONST_22  H12  C12  C11  C10   180.00   0.0  0
 SVG  CONST_23  H9   C13  C9   C10   180.00   0.0  0
 SVG  CONST_24  H8   C10  C9   C13   180.00   0.0  0
 SVG  CONST_25  H1   C4   C5   C     180.00   0.0  0
 SVG  CONST_26  H2   C5   C    C1    180.00   0.0  0
 SVG  Var_01    N    C6   C3   C4   -159.43  30.0  2
 SVG  Var_02    N    C8   C9   C10  -173.12  30.0  2
 SVG  Var_03    C3   C6   N    C8    179.49   0.0  2
 SVG  Var_04    C9   C8   N    C6   -178.43  30.0  3
 SVG  Var_05    H3   C7   C6   C3     24.93  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
 SVG  plan-1  C4   0.020
 SVG  plan-1  C5   0.020
 SVG  plan-1  C6   0.020
 SVG  plan-1  C    0.020
 SVG  plan-1  C1   0.020
 SVG  plan-1  C2   0.020
 SVG  plan-1  C3   0.020
 SVG  plan-1  H1   0.020
 SVG  plan-1  H2   0.020
 SVG  plan-1  H10  0.020
 SVG  plan-1  H13  0.020
 SVG  plan-1  CL   0.020
 SVG  plan-2  N1   0.020
 SVG  plan-2  C8   0.020
 SVG  plan-2  C10  0.020
 SVG  plan-2  C13  0.020
 SVG  plan-2  C11  0.020
 SVG  plan-2  C12  0.020
 SVG  plan-2  C9   0.020
 SVG  plan-2  H8   0.020
 SVG  plan-2  H9   0.020
 SVG  plan-2  H11  0.020
 SVG  plan-2  H12  0.020
 SVG  plan-3  C6   0.020
 SVG  plan-3  C7   0.020
 SVG  plan-3  C8   0.020
 SVG  plan-3  N    0.020
 SVG  plan-3  C3   0.020

