# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 07:34:42 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: (Z,Z)-{benzene-1,4-diylbis[(Z)-aminomethylylidene]}bis{[3-(dimethylammonio)propyl]ammonium}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C
#
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
 L94  L94  (Z,Z)-{benzene-1,4-diylbis[(Z)-aminomethylylidene]}bis{[3-(dimethylammonio)propyl]ammonium}  ligand  60  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L94
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
 L94  C1    C  CR6   0   0.001  -1.3111  -1.3733   0.4252
 L94  C2    C  CR16  0  -0.242  -0.6526  -2.5810   0.2181
 L94  C3    C  CR16  0  -0.241   0.6580  -2.5814  -0.2240
 L94  C4    C  CR6   0  -0.000   1.3145  -1.3738  -0.4382
 L94  C5    C  CR16  0  -0.244   0.6596  -0.1658  -0.2215
 L94  C6    C  CR16  0  -0.244  -0.6579  -0.1656   0.2013
 L94  C11   C  C     0   0.625  -2.7156  -1.3791   0.8788
 L94  N111  N  NH2   0  -0.773  -3.0659  -2.1960   1.8402
 L94  N114  N  NH2   0  -0.772   3.0662  -2.1944  -1.8573
 L94  C14   C  C     0   0.623   2.7187  -1.3803  -0.8926
 L94  N21   N  NC1   1  -0.606  -3.5657  -0.5681   0.2983
 L94  N24   N  NC1   1  -0.605   3.5703  -0.5730  -0.3095
 L94  C31   C  CH2   0  -0.291  -4.9742  -0.4639   0.6418
 L94  C34   C  CH2   0  -0.291   4.9793  -0.4698  -0.6510
 L94  C41   C  CH2   0  -0.525  -5.5827   0.7549  -0.0326
 L94  C44   C  CH2   0  -0.525   5.5877   0.7478   0.0259
 L94  C51   C  CH2   0  -0.297  -7.0780   0.7673   0.2251
 L94  C54   C  CH2   0  -0.297   7.0848   0.7557  -0.2216
 L94  N61   N  NT1   1  -0.510  -7.7363   2.0260  -0.2314
 L94  N64   N  NT1   1  -0.510   7.7404   2.0187   0.2263
 L94  C71   C  CH3   0  -0.549  -7.5365   2.2949  -1.6775
 L94  C74   C  CH3   0  -0.549   7.5311   2.3015   1.6684
 L94  C81   C  CH3   0  -0.538  -9.1824   2.0052   0.1065
 L94  C84   C  CH3   0  -0.538   9.1886   1.9946  -0.1027
 L94  H2    H  HCR6  0   0.299  -1.1566  -3.5242   0.3810
 L94  H3    H  HCR6  0   0.299   1.1637  -3.5246  -0.3810
 L94  H5    H  HCR6  0   0.299   1.1598   0.7770  -0.3983
 L94  H6    H  HCR6  0   0.299  -1.1592   0.7775   0.3734
 L94  H111  H  HNH2  0   0.453  -2.3702  -2.7226   2.3453
 L94  H411  H  HNH2  0   0.453   2.3684  -2.7164  -2.3641
 L94  H11A  H  HNH2  0   0.455  -4.0185  -2.2950   2.1585
 L94  H41A  H  HNH2  0   0.455   4.0181  -2.2936  -2.1778
 L94  H121  H  HNC1  0   0.447  -3.2464  -0.0831  -0.5288
 L94  H424  H  HNC1  0   0.447   3.2517  -0.0910   0.5197
 L94  H131  H  HCH2  0   0.288  -5.4924  -1.3741   0.3273
 L94  H434  H  HCH2  0   0.288   5.4959  -1.3813  -0.3375
 L94  H13A  H  HCH2  0   0.284  -5.0708  -0.3781   1.7257
 L94  H43A  H  HCH2  0   0.284   5.0777  -0.3822  -1.7345
 L94  H141  H  HCH2  0   0.285  -5.1192   1.6624   0.3620
 L94  H444  H  HCH2  0   0.285   5.1293   1.6558  -0.3733
 L94  H14A  H  HCH2  0   0.283  -5.3797   0.7097  -1.1039
 L94  H44A  H  HCH2  0   0.283   5.3778   0.7055   1.0960
 L94  H151  H  HCH2  0   0.305  -7.5782  -0.0533  -0.2891
 L94  H454  H  HCH2  0   0.306   7.5807  -0.0599   0.3041
 L94  H15A  H  HCH2  0   0.307  -7.2882   0.6842   1.2911
 L94  H45A  H  HCH2  0   0.307   7.3023   0.6618  -1.2852
 L94  H161  H  HNT1  0   0.470  -7.3178   2.7997   0.2871
 L94  H464  H  HNT1  0   0.470   7.3249   2.7870  -0.3026
 L94  H171  H  HCH3  0   0.292  -7.8928   1.4381  -2.2431
 L94  H474  H  HCH3  0   0.301   8.0948   3.1906   1.9335
 L94  H17A  H  HCH3  0   0.301  -8.1029   3.1807  -1.9474
 L94  H47A  H  HCH3  0   0.298   6.4778   2.4743   1.8608
 L94  H17B  H  HCH3  0   0.298  -6.4847   2.4672  -1.8784
 L94  H47B  H  HCH3  0   0.292   7.8846   1.4505   2.2441
 L94  H181  H  HCH3  0   0.295  -9.2949   1.8156   1.1696
 L94  H484  H  HCH3  0   0.295   9.3072   1.7960  -1.1634
 L94  H18A  H  HCH3  0   0.297  -9.6146   2.9682  -0.1467
 L94  H48A  H  HCH3  0   0.297   9.6198   2.9594   0.1451
 L94  H18B  H  HCH3  0   0.291  -9.6618   1.2168  -0.4669
 L94  H48B  H  HCH3  0   0.291   9.6640   1.2108   0.4802

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
 L94  C1    C2    aromatic  1.391  0.020  1.391
 L94  C1    C6    aromatic  1.391  0.020  1.391
 L94  C1    C11   single    1.476  0.020  1.476
 L94  C2    C3    aromatic  1.383  0.020  1.383
 L94  C2    H2    single    0.930  0.020  1.080
 L94  C3    C4    aromatic  1.391  0.020  1.391
 L94  C3    H3    single    0.930  0.020  1.080
 L94  C4    C5    aromatic  1.391  0.020  1.391
 L94  C4    C14   single    1.476  0.020  1.476
 L94  C5    C6    aromatic  1.384  0.020  1.384
 L94  C5    H5    single    0.930  0.020  1.080
 L94  C6    H6    single    0.930  0.020  1.080
 L94  C11   N111  single    1.309  0.020  1.309
 L94  C11   N21   double    1.310  0.020  1.310
 L94  N111  H111  single    0.860  0.020  1.020
 L94  N111  H11A  single    0.860  0.020  1.020
 L94  N114  C14   single    1.309  0.020  1.309
 L94  N114  H411  single    0.860  0.020  1.020
 L94  N114  H41A  single    0.860  0.020  1.020
 L94  C14   N24   double    1.310  0.020  1.310
 L94  N21   C31   single    1.454  0.020  1.454
 L94  N21   H121  single    0.860  0.020  1.020
 L94  N24   C34   single    1.454  0.020  1.454
 L94  N24   H424  single    0.860  0.020  1.020
 L94  C31   C41   single    1.520  0.020  1.520
 L94  C31   H131  single    0.970  0.020  1.090
 L94  C31   H13A  single    0.970  0.020  1.090
 L94  C34   C44   single    1.520  0.020  1.520
 L94  C34   H434  single    0.970  0.020  1.090
 L94  C34   H43A  single    0.970  0.020  1.090
 L94  C41   C51   single    1.517  0.020  1.517
 L94  C41   H141  single    0.970  0.020  1.090
 L94  C41   H14A  single    0.970  0.020  1.090
 L94  C44   C54   single    1.517  0.020  1.517
 L94  C44   H444  single    0.970  0.020  1.090
 L94  C44   H44A  single    0.970  0.020  1.090
 L94  C51   N61   single    1.492  0.020  1.492
 L94  C51   H151  single    0.970  0.020  1.090
 L94  C51   H15A  single    0.970  0.020  1.090
 L94  C54   N64   single    1.492  0.020  1.492
 L94  C54   H454  single    0.970  0.020  1.090
 L94  C54   H45A  single    0.970  0.020  1.090
 L94  N61   C71   single    1.484  0.020  1.484
 L94  N61   C81   single    1.485  0.020  1.485
 L94  N61   H161  single    0.890  0.020  1.040
 L94  N64   C74   single    1.484  0.020  1.484
 L94  N64   C84   single    1.485  0.020  1.485
 L94  N64   H464  single    0.890  0.020  1.040
 L94  C71   H171  single    0.970  0.020  1.090
 L94  C71   H17A  single    0.970  0.020  1.090
 L94  C71   H17B  single    0.970  0.020  1.090
 L94  C74   H474  single    0.970  0.020  1.090
 L94  C74   H47A  single    0.970  0.020  1.090
 L94  C74   H47B  single    0.970  0.020  1.090
 L94  C81   H181  single    0.970  0.020  1.090
 L94  C81   H18A  single    0.970  0.020  1.090
 L94  C81   H18B  single    0.970  0.020  1.090
 L94  C84   H484  single    0.970  0.020  1.090
 L94  C84   H48A  single    0.970  0.020  1.090
 L94  C84   H48B  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
 L94  C11   C1    C6    119.98  3.000
 L94  C11   C1    C2    119.52  3.000
 L94  C6    C1    C2    120.50  3.000
 L94  H2    C2    C3    119.30  3.000
 L94  H2    C2    C1    120.94  3.000
 L94  C3    C2    C1    119.76  3.000
 L94  H3    C3    C4    120.93  3.000
 L94  H3    C3    C2    119.31  3.000
 L94  C4    C3    C2    119.75  3.000
 L94  C14   C4    C5    119.98  3.000
 L94  C14   C4    C3    119.51  3.000
 L94  C5    C4    C3    120.51  3.000
 L94  H5    C5    C6    119.35  3.000
 L94  H5    C5    C4    120.91  3.000
 L94  C6    C5    C4    119.73  3.000
 L94  H6    C6    C5    119.34  3.000
 L94  H6    C6    C1    120.90  3.000
 L94  C5    C6    C1    119.75  3.000
 L94  N21   C11   N111  122.53  3.000
 L94  N21   C11   C1    118.60  3.000
 L94  N111  C11   C1    118.86  3.000
 L94  H11A  N111  H111  116.23  3.000
 L94  H11A  N111  C11   123.05  3.000
 L94  H111  N111  C11   120.61  3.000
 L94  H41A  N114  H411  116.25  3.000
 L94  H41A  N114  C14   123.06  3.000
 L94  H411  N114  C14   120.58  3.000
 L94  N24   C14   N114  122.58  3.000
 L94  N24   C14   C4    118.59  3.000
 L94  N114  C14   C4    118.83  3.000
 L94  H121  N21   C31   117.72  3.000
 L94  H121  N21   C11   117.04  3.000
 L94  C31   N21   C11   124.63  3.000
 L94  H424  N24   C34   117.68  3.000
 L94  H424  N24   C14   117.01  3.000
 L94  C34   N24   C14   124.70  3.000
 L94  H13A  C31   H131  108.00  3.000
 L94  H13A  C31   C41   110.01  3.000
 L94  H131  C31   C41   110.49  3.000
 L94  H13A  C31   N21   109.03  3.000
 L94  H131  C31   N21   109.36  3.000
 L94  C41   C31   N21   109.91  3.000
 L94  H43A  C34   H434  107.99  3.000
 L94  H43A  C34   C44   109.98  3.000
 L94  H434  C34   C44   110.54  3.000
 L94  H43A  C34   N24   109.04  3.000
 L94  H434  C34   N24   109.35  3.000
 L94  C44   C34   N24   109.89  3.000
 L94  H14A  C41   H141  108.06  3.000
 L94  H14A  C41   C51   110.51  3.000
 L94  H141  C41   C51   110.48  3.000
 L94  H14A  C41   C31   109.14  3.000
 L94  H141  C41   C31   109.62  3.000
 L94  C51   C41   C31   109.01  3.000
 L94  H44A  C44   H444  108.05  3.000
 L94  H44A  C44   C54   110.48  3.000
 L94  H444  C44   C54   110.48  3.000
 L94  H44A  C44   C34   109.19  3.000
 L94  H444  C44   C34   109.57  3.000
 L94  C54   C44   C34   109.05  3.000
 L94  H15A  C51   H151  108.39  3.000
 L94  H15A  C51   N61   106.18  3.000
 L94  H151  C51   N61   106.76  3.000
 L94  H15A  C51   C41   110.83  3.000
 L94  H151  C51   C41   111.46  3.000
 L94  N61   C51   C41   112.94  3.000
 L94  H45A  C54   H454  108.39  3.000
 L94  H45A  C54   N64   106.15  3.000
 L94  H454  C54   N64   106.78  3.000
 L94  H45A  C54   C44   110.84  3.000
 L94  H454  C54   C44   111.50  3.000
 L94  N64   C54   C44   112.89  3.000
 L94  H161  N61   C81   107.11  3.000
 L94  H161  N61   C71   107.59  3.000
 L94  C81   N61   C71   110.80  3.000
 L94  H161  N61   C51   107.64  3.000
 L94  C81   N61   C51   110.38  3.000
 L94  C71   N61   C51   113.05  3.000
 L94  H464  N64   C84   107.11  3.000
 L94  H464  N64   C74   107.61  3.000
 L94  C84   N64   C74   110.84  3.000
 L94  H464  N64   C54   107.61  3.000
 L94  C84   N64   C54   110.38  3.000
 L94  C74   N64   C54   113.02  3.000
 L94  H17B  C71   H17A  109.28  3.000
 L94  H17B  C71   H171  110.29  3.000
 L94  H17A  C71   H171  110.06  3.000
 L94  H17B  C71   N61   109.86  3.000
 L94  H17A  C71   N61   108.65  3.000
 L94  H171  C71   N61   108.67  3.000
 L94  H47B  C74   H47A  110.29  3.000
 L94  H47B  C74   H474  110.06  3.000
 L94  H47A  C74   H474  109.30  3.000
 L94  H47B  C74   N64   108.64  3.000
 L94  H47A  C74   N64   109.86  3.000
 L94  H474  C74   N64   108.67  3.000
 L94  H18B  C81   H18A  110.19  3.000
 L94  H18B  C81   H181  110.13  3.000
 L94  H18A  C81   H181  110.01  3.000
 L94  H18B  C81   N61   108.65  3.000
 L94  H18A  C81   N61   108.80  3.000
 L94  H181  C81   N61   109.03  3.000
 L94  H48B  C84   H48A  110.18  3.000
 L94  H48B  C84   H484  110.14  3.000
 L94  H48A  C84   H484  110.01  3.000
 L94  H48B  C84   N64   108.64  3.000
 L94  H48A  C84   N64   108.81  3.000
 L94  H484  C84   N64   109.02  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
 L94  CONST_01  C4    C3    C2   C1      0.00   0.0  0
 L94  CONST_02  C4    C5    C6   C1      0.00   0.0  0
 L94  CONST_03  C5    C6    C1   C2      0.00   0.0  0
 L94  CONST_04  C5    C4    C3   C2      0.00   0.0  0
 L94  CONST_05  C6    C1    C2   C3      0.00   0.0  0
 L94  CONST_06  C6    C5    C4   C3      0.00   0.0  0
 L94  CONST_07  C14   C4    C3   C2    180.00   0.0  0
 L94  CONST_08  C11   C1    C2   C3    180.00   0.0  0
 L94  CONST_09  C11   C1    C6   C5    180.00   0.0  0
 L94  CONST_10  C14   C4    C5   C6    180.00   0.0  0
 L94  CONST_11  H3    C3    C2   C1    180.00   0.0  0
 L94  CONST_12  H5    C5    C6   C1    180.00   0.0  0
 L94  CONST_13  H6    C6    C1   C2    180.00   0.0  0
 L94  CONST_14  H2    C2    C3   C4    180.00   0.0  0
 L94  CONST_15  C31   N21   C11  C1    180.00   0.0  0
 L94  CONST_16  C34   N24   C14  C4    180.00   0.0  0
 L94  CONST_17  H111  N111  C11  C1      0.00   0.0  0
 L94  CONST_18  H11A  N111  C11  C1    180.00   0.0  0
 L94  CONST_19  H121  N21   C11  C1      0.00   0.0  0
 L94  CONST_20  H411  N114  C14  C4      0.00   0.0  0
 L94  CONST_21  H41A  N114  C14  C4    180.00   0.0  0
 L94  CONST_22  H424  N24   C14  C4      0.00   0.0  0
 L94  CONST_23  C31   N21   C11  N111    0.00   0.0  0
 L94  CONST_24  C34   N24   C14  N114    0.00   0.0  0
 L94  Var_01    N111  C11   C1   C2     44.50  30.0  2
 L94  Var_02    N114  C14   C4   C3     45.07  30.0  2
 L94  Var_03    C41   C31   N21  C11   168.79  30.0  3
 L94  Var_04    C44   C34   N24  C14   168.67  30.0  3
 L94  Var_05    C51   C41   C31  N21   174.41  30.0  3
 L94  Var_06    C54   C44   C34  N24   174.05  30.0  3
 L94  Var_07    N61   C51   C41  C31   171.83  30.0  3
 L94  Var_08    N64   C54   C44  C34   171.27  30.0  3
 L94  Var_09    C71   N61   C51  C41    57.99  30.0  3
 L94  Var_10    C74   N64   C54  C44    58.05  30.0  3
 L94  Var_11    H171  C71   N61  C51    56.07  30.0  3
 L94  Var_12    H181  C81   N61  C51    54.49  30.0  3
 L94  Var_13    H474  C74   N64  C54   175.88  30.0  3
 L94  Var_14    H484  C84   N64  C54    54.57  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
 L94  plan-1  C1    0.020
 L94  plan-1  C2    0.020
 L94  plan-1  C3    0.020
 L94  plan-1  C4    0.020
 L94  plan-1  C5    0.020
 L94  plan-1  C6    0.020
 L94  plan-1  C11   0.020
 L94  plan-1  C14   0.020
 L94  plan-1  H2    0.020
 L94  plan-1  H3    0.020
 L94  plan-1  H5    0.020
 L94  plan-1  H6    0.020
 L94  plan-2  C1    0.020
 L94  plan-2  C11   0.020
 L94  plan-2  N111  0.020
 L94  plan-2  N21   0.020
 L94  plan-2  C31   0.020
 L94  plan-2  H111  0.020
 L94  plan-2  H11A  0.020
 L94  plan-2  H121  0.020
 L94  plan-3  C4    0.020
 L94  plan-3  N114  0.020
 L94  plan-3  C14   0.020
 L94  plan-3  N24   0.020
 L94  plan-3  C34   0.020
 L94  plan-3  H411  0.020
 L94  plan-3  H41A  0.020
 L94  plan-3  H424  0.020

