# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:36:29 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S(c1ccc(cc1)N=Cc2ccccn2)c3ccc(cc3)N=Cc4ccccn4
#
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
 5PM  5PM  4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}  ligand  47  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5PM
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
 5PM  N11  N  N     0  -0.407   7.4345   1.0576   0.6003
 5PM  N12  N  N     0  -0.382   5.0244  -0.3113   0.3329
 5PM  N13  N  N     0  -0.380  -4.5701   0.3798  -0.4554
 5PM  N14  N  N     0  -0.406  -6.6390   2.2295  -0.6645
 5PM  C1A  C  CR16  0  -0.081   8.5600   1.7453   0.6811
 5PM  C1B  C  CR16  0  -0.311   8.7715   2.9578   0.0299
 5PM  C1C  C  CR16  0  -0.152   7.7476   3.4735  -0.7450
 5PM  C1D  C  CR16  0  -0.317   6.5626   2.7585  -0.8369
 5PM  C1E  C  CR6   0   0.198   6.4489   1.5547  -0.1482
 5PM  C1F  C  C1    0  -0.077   5.1913   0.8024  -0.2498
 5PM  C1G  C  CR6   0   0.225   3.7972  -0.9687   0.2477
 5PM  C1H  C  CR16  0  -0.285   2.5637  -0.3168   0.2130
 5PM  C1I  C  CR16  0  -0.230   1.3794  -1.0346   0.1492
 5PM  C1J  C  CR6   0  -0.124   1.4044  -2.4246   0.1081
 5PM  C1K  C  CR16  0  -0.255   2.6328  -3.0851   0.1560
 5PM  C1L  C  CR16  0  -0.290   3.8091  -2.3651   0.2417
 5PM  S1M  S  S2    0   0.079  -0.0383  -3.4447   0.0267
 5PM  C1N  C  CR6   0  -0.198  -1.3634  -2.2820  -0.0966
 5PM  C1O  C  CR16  0  -0.204  -1.7587  -1.7979  -1.3413
 5PM  C1P  C  CR16  0  -0.297  -2.8138  -0.9088  -1.4360
 5PM  C1Q  C  CR6   0   0.243  -3.5151  -0.5164  -0.2938
 5PM  C1R  C  CR16  0  -0.293  -3.1088  -0.9987   0.9527
 5PM  C1S  C  CR16  0  -0.207  -2.0389  -1.8737   1.0484
 5PM  C1T  C  C1    0  -0.067  -5.6240   0.2365   0.2342
 5PM  C1U  C  CR6   0   0.196  -6.7495   1.1765   0.1459
 5PM  C1V  C  CR16  0  -0.314  -7.8844   0.9306   0.9115
 5PM  C1W  C  CR16  0  -0.151  -8.9510   1.8142   0.8288
 5PM  C1X  C  CR16  0  -0.309  -8.8394   2.9054  -0.0141
 5PM  C1Y  C  CR16  0  -0.080  -7.6596   3.0652  -0.7371
 5PM  H1A  H  HCR6  0   0.267   9.3442   1.3182   1.2965
 5PM  H1B  H  HCR6  0   0.277   9.7157   3.4741   0.1341
 5PM  H1C  H  HCR6  0   0.280   7.8656   4.4126  -1.2686
 5PM  H1D  H  HCR6  0   0.276   5.7379   3.1261  -1.4338
 5PM  H1F  H  H     0   0.248   4.4205   1.2652  -0.8738
 5PM  H1H  H  HCR6  0   0.271   2.5128   0.7635   0.2693
 5PM  H1I  H  HCR6  0   0.266   0.4417  -0.4956   0.1383
 5PM  H1K  H  HCR6  0   0.267   2.6744  -4.1674   0.1349
 5PM  H1L  H  HCR6  0   0.263   4.7565  -2.8863   0.2932
 5PM  H1O  H  HCR6  0   0.277  -1.2341  -2.1093  -2.2350
 5PM  H1P  H  HCR6  0   0.267  -3.1146  -0.5209  -2.4006
 5PM  H1R  H  HCR6  0   0.276  -3.6106  -0.6714   1.8547
 5PM  H1S  H  HCR6  0   0.278  -1.7250  -2.2341   2.0193
 5PM  H1T  H  H     0   0.254  -5.7645  -0.6004   0.9249
 5PM  H1V  H  HCR6  0   0.278  -7.9295   0.0641   1.5584
 5PM  H1W  H  HCR6  0   0.281  -9.8479   1.6502   1.4109
 5PM  H1X  H  HCR6  0   0.279  -9.6419   3.6222  -0.1180
 5PM  H1Y  H  HCR6  0   0.269  -7.5444   3.9128  -1.4035

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
 5PM  C1A  N11  aromatic  1.321  0.020  1.321
 5PM  N11  C1E  aromatic  1.334  0.020  1.334
 5PM  C1F  N12  double    1.268  0.020  1.268
 5PM  N12  C1G  single    1.395  0.020  1.395
 5PM  C1Q  N13  single    1.394  0.020  1.394
 5PM  N13  C1T  double    1.268  0.020  1.268
 5PM  N14  C1Y  aromatic  1.321  0.020  1.321
 5PM  N14  C1U  aromatic  1.333  0.020  1.333
 5PM  C1B  C1A  aromatic  1.392  0.020  1.392
 5PM  C1A  H1A  single    0.930  0.020  1.080
 5PM  C1B  C1C  aromatic  1.384  0.020  1.384
 5PM  C1B  H1B  single    0.930  0.020  1.080
 5PM  C1C  C1D  aromatic  1.387  0.020  1.387
 5PM  C1C  H1C  single    0.930  0.020  1.080
 5PM  C1D  C1E  aromatic  1.392  0.020  1.392
 5PM  C1D  H1D  single    0.930  0.020  1.080
 5PM  C1E  C1F  single    1.469  0.020  1.469
 5PM  C1F  H1F  single    0.930  0.020  1.080
 5PM  C1G  C1L  aromatic  1.396  0.020  1.396
 5PM  C1G  C1H  aromatic  1.396  0.020  1.396
 5PM  C1H  C1I  aromatic  1.386  0.020  1.386
 5PM  C1H  H1H  single    0.930  0.020  1.080
 5PM  C1I  C1J  aromatic  1.391  0.020  1.391
 5PM  C1I  H1I  single    0.930  0.020  1.080
 5PM  C1K  C1J  aromatic  1.396  0.020  1.396
 5PM  C1J  S1M  single    1.769  0.020  1.769
 5PM  C1L  C1K  aromatic  1.382  0.020  1.382
 5PM  C1K  H1K  single    0.930  0.020  1.080
 5PM  C1L  H1L  single    0.930  0.020  1.080
 5PM  S1M  C1N  single    1.767  0.020  1.767
 5PM  C1S  C1N  aromatic  1.391  0.020  1.391
 5PM  C1N  C1O  aromatic  1.393  0.020  1.393
 5PM  C1O  C1P  aromatic  1.383  0.020  1.383
 5PM  C1O  H1O  single    0.930  0.020  1.080
 5PM  C1Q  C1P  aromatic  1.397  0.020  1.397
 5PM  C1P  H1P  single    0.930  0.020  1.080
 5PM  C1R  C1Q  aromatic  1.397  0.020  1.397
 5PM  C1S  C1R  aromatic  1.385  0.020  1.385
 5PM  C1R  H1R  single    0.930  0.020  1.080
 5PM  C1S  H1S  single    0.930  0.020  1.080
 5PM  C1T  C1U  single    1.469  0.020  1.469
 5PM  C1T  H1T  single    0.930  0.020  1.080
 5PM  C1U  C1V  aromatic  1.391  0.020  1.391
 5PM  C1V  C1W  aromatic  1.388  0.020  1.388
 5PM  C1V  H1V  single    0.930  0.020  1.080
 5PM  C1X  C1W  aromatic  1.383  0.020  1.383
 5PM  C1W  H1W  single    0.930  0.020  1.080
 5PM  C1Y  C1X  aromatic  1.393  0.020  1.393
 5PM  C1X  H1X  single    0.930  0.020  1.080
 5PM  C1Y  H1Y  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
 5PM  C1E  N11  C1A  118.01  3.000
 5PM  C1G  N12  C1F  120.11  3.000
 5PM  C1T  N13  C1Q  119.58  3.000
 5PM  C1Y  N14  C1U  117.96  3.000
 5PM  H1A  C1A  C1B  119.90  3.000
 5PM  H1A  C1A  N11  116.46  3.000
 5PM  C1B  C1A  N11  123.64  3.000
 5PM  H1B  C1B  C1C  121.48  3.000
 5PM  H1B  C1B  C1A  120.22  3.000
 5PM  C1C  C1B  C1A  118.29  3.000
 5PM  H1C  C1C  C1D  120.57  3.000
 5PM  H1C  C1C  C1B  120.92  3.000
 5PM  C1D  C1C  C1B  118.50  3.000
 5PM  H1D  C1D  C1E  120.29  3.000
 5PM  H1D  C1D  C1C  120.83  3.000
 5PM  C1E  C1D  C1C  118.88  3.000
 5PM  C1F  C1E  C1D  118.60  3.000
 5PM  C1F  C1E  N11  118.72  3.000
 5PM  C1D  C1E  N11  122.67  3.000
 5PM  H1F  C1F  C1E  115.21  3.000
 5PM  H1F  C1F  N12  122.74  3.000
 5PM  C1E  C1F  N12  122.05  3.000
 5PM  C1L  C1G  C1H  118.33  3.000
 5PM  C1H  C1G  N12  123.98  3.000
 5PM  C1L  C1G  N12  117.65  3.000
 5PM  H1H  C1H  C1I  118.61  3.000
 5PM  H1H  C1H  C1G  120.41  3.000
 5PM  C1I  C1H  C1G  120.95  3.000
 5PM  H1I  C1I  C1J  120.89  3.000
 5PM  H1I  C1I  C1H  118.88  3.000
 5PM  C1J  C1I  C1H  120.23  3.000
 5PM  S1M  C1J  C1K  116.52  3.000
 5PM  S1M  C1J  C1I  124.27  3.000
 5PM  C1K  C1J  C1I  119.20  3.000
 5PM  H1K  C1K  C1L  119.28  3.000
 5PM  H1K  C1K  C1J  120.40  3.000
 5PM  C1L  C1K  C1J  120.32  3.000
 5PM  H1L  C1L  C1K  119.81  3.000
 5PM  H1L  C1L  C1G  119.25  3.000
 5PM  C1K  C1L  C1G  120.93  3.000
 5PM  C1N  S1M  C1J  103.61  3.000
 5PM  C1S  C1N  C1O  119.72  3.000
 5PM  C1O  C1N  S1M  120.26  3.000
 5PM  C1S  C1N  S1M  120.00  3.000
 5PM  H1O  C1O  C1P  119.88  3.000
 5PM  H1O  C1O  C1N  120.03  3.000
 5PM  C1P  C1O  C1N  120.08  3.000
 5PM  H1P  C1P  C1Q  119.25  3.000
 5PM  H1P  C1P  C1O  120.23  3.000
 5PM  C1Q  C1P  C1O  120.51  3.000
 5PM  C1R  C1Q  C1P  119.13  3.000
 5PM  C1R  C1Q  N13  123.07  3.000
 5PM  C1P  C1Q  N13  117.77  3.000
 5PM  H1R  C1R  C1S  119.43  3.000
 5PM  H1R  C1R  C1Q  120.28  3.000
 5PM  C1S  C1R  C1Q  120.28  3.000
 5PM  H1S  C1S  C1R  119.76  3.000
 5PM  H1S  C1S  C1N  120.00  3.000
 5PM  C1R  C1S  C1N  120.25  3.000
 5PM  H1T  C1T  C1U  115.40  3.000
 5PM  H1T  C1T  N13  122.45  3.000
 5PM  C1U  C1T  N13  122.14  3.000
 5PM  C1V  C1U  C1T  118.62  3.000
 5PM  C1V  C1U  N14  122.81  3.000
 5PM  C1T  C1U  N14  118.58  3.000
 5PM  H1V  C1V  C1W  120.89  3.000
 5PM  H1V  C1V  C1U  120.30  3.000
 5PM  C1W  C1V  C1U  118.81  3.000
 5PM  H1W  C1W  C1X  120.95  3.000
 5PM  H1W  C1W  C1V  120.58  3.000
 5PM  C1X  C1W  C1V  118.46  3.000
 5PM  H1X  C1X  C1Y  120.18  3.000
 5PM  H1X  C1X  C1W  121.45  3.000
 5PM  C1Y  C1X  C1W  118.37  3.000
 5PM  H1Y  C1Y  C1X  119.91  3.000
 5PM  H1Y  C1Y  N14  116.49  3.000
 5PM  C1X  C1Y  N14  123.59  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
 5PM  CONST_01  C1C  C1B  C1A  N11    0.00   0.0  0
 5PM  CONST_02  C1C  C1D  C1E  N11    0.00   0.0  0
 5PM  CONST_03  C1W  C1X  C1Y  N14    0.00   0.0  0
 5PM  CONST_04  C1W  C1V  C1U  N14    0.00   0.0  0
 5PM  CONST_05  C1D  C1E  N11  C1A    0.00   0.0  0
 5PM  CONST_06  C1D  C1C  C1B  C1A    0.00   0.0  0
 5PM  CONST_07  C1E  N11  C1A  C1B    0.00   0.0  0
 5PM  CONST_08  C1E  C1D  C1C  C1B    0.00   0.0  0
 5PM  CONST_09  C1J  C1K  C1L  C1G    0.00   0.0  0
 5PM  CONST_10  C1J  C1I  C1H  C1G    0.00   0.0  0
 5PM  CONST_11  C1K  C1L  C1G  C1H    0.00   0.0  0
 5PM  CONST_12  C1K  C1J  C1I  C1H    0.00   0.0  0
 5PM  CONST_13  C1L  C1G  C1H  C1I    0.00   0.0  0
 5PM  CONST_14  C1L  C1K  C1J  C1I    0.00   0.0  0
 5PM  CONST_15  C1Q  C1R  C1S  C1N    0.00   0.0  0
 5PM  CONST_16  C1Q  C1P  C1O  C1N    0.00   0.0  0
 5PM  CONST_17  C1R  C1S  C1N  C1O    0.00   0.0  0
 5PM  CONST_18  C1R  C1Q  C1P  C1O    0.00   0.0  0
 5PM  CONST_19  C1S  C1N  C1O  C1P    0.00   0.0  0
 5PM  CONST_20  C1S  C1R  C1Q  C1P    0.00   0.0  0
 5PM  CONST_21  C1X  C1Y  N14  C1U    0.00   0.0  0
 5PM  CONST_22  C1X  C1W  C1V  C1U    0.00   0.0  0
 5PM  CONST_23  C1Y  N14  C1U  C1V    0.00   0.0  0
 5PM  CONST_24  C1Y  C1X  C1W  C1V    0.00   0.0  0
 5PM  CONST_25  C1K  C1L  C1G  N12  180.00   0.0  0
 5PM  CONST_26  C1I  C1H  C1G  N12  180.00   0.0  0
 5PM  CONST_27  C1O  C1P  C1Q  N13  180.00   0.0  0
 5PM  CONST_28  C1S  C1R  C1Q  N13  180.00   0.0  0
 5PM  CONST_29  C1F  C1E  N11  C1A  180.00   0.0  0
 5PM  CONST_30  C1F  C1E  C1D  C1C  180.00   0.0  0
 5PM  CONST_31  S1M  C1J  C1I  C1H  180.00   0.0  0
 5PM  CONST_32  S1M  C1J  C1K  C1L  180.00   0.0  0
 5PM  CONST_33  C1R  C1S  C1N  S1M  180.00   0.0  0
 5PM  CONST_34  C1P  C1O  C1N  S1M  180.00   0.0  0
 5PM  CONST_35  C1Y  N14  C1U  C1T  180.00   0.0  0
 5PM  CONST_36  C1W  C1V  C1U  C1T  180.00   0.0  0
 5PM  CONST_37  H1B  C1B  C1A  N11  180.00   0.0  0
 5PM  CONST_38  H1D  C1D  C1E  N11  180.00   0.0  0
 5PM  CONST_39  H1X  C1X  C1Y  N14  180.00   0.0  0
 5PM  CONST_40  H1V  C1V  C1U  N14  180.00   0.0  0
 5PM  CONST_41  H1C  C1C  C1B  C1A  180.00   0.0  0
 5PM  CONST_42  H1A  C1A  C1B  C1C  180.00   0.0  0
 5PM  CONST_43  H1K  C1K  C1L  C1G  180.00   0.0  0
 5PM  CONST_44  H1I  C1I  C1H  C1G  180.00   0.0  0
 5PM  CONST_45  H1L  C1L  C1G  C1H  180.00   0.0  0
 5PM  CONST_46  H1H  C1H  C1I  C1J  180.00   0.0  0
 5PM  CONST_47  H1R  C1R  C1S  C1N  180.00   0.0  0
 5PM  CONST_48  H1P  C1P  C1O  C1N  180.00   0.0  0
 5PM  CONST_49  H1S  C1S  C1N  C1O  180.00   0.0  0
 5PM  CONST_50  H1O  C1O  C1P  C1Q  180.00   0.0  0
 5PM  CONST_51  H1Y  C1Y  N14  C1U  180.00   0.0  0
 5PM  CONST_52  H1W  C1W  C1V  C1U  180.00   0.0  0
 5PM  Var_01    C1S  C1N  S1M  C1J  -94.86  30.0  2
 5PM  Var_02    C1U  C1T  N13  C1Q  177.67   0.0  2
 5PM  Var_03    N12  C1F  C1E  N11   -1.19  30.0  2
 5PM  Var_04    N14  C1U  C1T  N13   -1.61  30.0  2
 5PM  Var_05    C1L  C1G  N12  C1F  146.97  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
 5PM  plan-1  N14  0.020
 5PM  plan-1  C1T  0.020
 5PM  plan-1  C1U  0.020
 5PM  plan-1  C1V  0.020
 5PM  plan-1  C1W  0.020
 5PM  plan-1  C1X  0.020
 5PM  plan-1  C1Y  0.020
 5PM  plan-1  H1V  0.020
 5PM  plan-1  H1W  0.020
 5PM  plan-1  H1X  0.020
 5PM  plan-1  H1Y  0.020
 5PM  plan-2  N11  0.020
 5PM  plan-2  C1A  0.020
 5PM  plan-2  C1B  0.020
 5PM  plan-2  C1C  0.020
 5PM  plan-2  C1D  0.020
 5PM  plan-2  C1E  0.020
 5PM  plan-2  C1F  0.020
 5PM  plan-2  H1A  0.020
 5PM  plan-2  H1B  0.020
 5PM  plan-2  H1C  0.020
 5PM  plan-2  H1D  0.020
 5PM  plan-3  N12  0.020
 5PM  plan-3  C1G  0.020
 5PM  plan-3  C1H  0.020
 5PM  plan-3  C1I  0.020
 5PM  plan-3  C1J  0.020
 5PM  plan-3  C1K  0.020
 5PM  plan-3  C1L  0.020
 5PM  plan-3  S1M  0.020
 5PM  plan-3  H1H  0.020
 5PM  plan-3  H1I  0.020
 5PM  plan-3  H1K  0.020
 5PM  plan-3  H1L  0.020
 5PM  plan-4  N13  0.020
 5PM  plan-4  S1M  0.020
 5PM  plan-4  C1N  0.020
 5PM  plan-4  C1O  0.020
 5PM  plan-4  C1P  0.020
 5PM  plan-4  C1Q  0.020
 5PM  plan-4  C1R  0.020
 5PM  plan-4  C1S  0.020
 5PM  plan-4  H1O  0.020
 5PM  plan-4  H1P  0.020
 5PM  plan-4  H1R  0.020
 5PM  plan-4  H1S  0.020
 5PM  plan-5  N12  0.020
 5PM  plan-5  C1E  0.020
 5PM  plan-5  C1F  0.020
 5PM  plan-5  C1G  0.020
 5PM  plan-5  H1F  0.020
 5PM  plan-6  N13  0.020
 5PM  plan-6  C1Q  0.020
 5PM  plan-6  C1T  0.020
 5PM  plan-6  C1U  0.020
 5PM  plan-6  H1T  0.020

