# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 11:11:45 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (1E,2E)-1-{amino[(2E)-2-({3-[amino(iminio)methyl]phenyl}methylidene)hydrazino]methylidene}-2-({3-[amino(iminio)methyl]phenyl}methylidene)diazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1cccc(\C=N\NC(N)=[NH+]\N=C\c2cccc(c2)C(N)=[NH2+])c1
#
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
 CGQ  CGQ  (1E,2E)-1-{amino[(2E)-2-({3-[amino(iminio)methyl]phenyl}methylidene)hydrazino]methylidene}-2-({3-[amino(iminio)methyl]phenyl}methylidene)diazanium  ligand  48  26  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CGQ
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
 CGQ  C1    C  CR6   0   0.028    7.0987  -0.0313   0.0143
 CGQ  C2    C  CR16  0  -0.320    5.8455  -0.6343   0.0552
 CGQ  C3    C  CR6   0   0.075    4.6965   0.1325  -0.1003
 CGQ  C4    C  CR16  0  -0.261    4.8131   1.5114  -0.2912
 CGQ  C5    C  CR16  0  -0.224    6.0607   2.1061  -0.3334
 CGQ  C6    C  CR16  0  -0.258    7.2096   1.3409  -0.1875
 CGQ  C7    C  C1    0  -0.035    3.4040  -0.5444  -0.0642
 CGQ  N8    N  N     0  -0.208    2.3225   0.1196  -0.1080
 CGQ  C9    C  C     0   0.585    8.3093  -0.8495   0.1995
 CGQ  N10   N  NC2   1  -0.758    8.2981  -1.8048   1.0952
 CGQ  N11   N  NH2   0  -0.759    9.3678  -0.5992  -0.5292
 CGQ  N12   N  NH1   0  -0.529    1.1649  -0.5642  -0.0827
 CGQ  C13   C  C     0   0.939    0.0189   0.1245  -0.0741
 CGQ  N15   N  NH2   0  -0.794    0.0144   1.4339  -0.0615
 CGQ  N19   N  NC1   1  -0.529   -1.1224  -0.5727  -0.0791
 CGQ  N20   N  N     0  -0.208   -2.2822   0.1050  -0.0238
 CGQ  C21   C  C1    0  -0.034   -3.3638  -0.5592  -0.0573
 CGQ  C22   C  CR6   0   0.074   -4.6539   0.1196   0.0202
 CGQ  C23   C  CR16  0  -0.261   -4.7597   1.4979   0.2223
 CGQ  C24   C  CR16  0  -0.224   -6.0029   2.0959   0.3135
 CGQ  C25   C  CR16  0  -0.257   -7.1583   1.3340   0.2086
 CGQ  C26   C  CR6   0   0.026   -7.0588  -0.0371  -0.0052
 CGQ  C27   C  CR16  0  -0.319   -5.8099  -0.6434  -0.0986
 CGQ  C28   C  C     0   0.584   -8.2798  -0.8496  -0.1429
 CGQ  N29   N  NC2   1  -0.758   -9.2991  -0.6070   0.6421
 CGQ  N30   N  NH2   0  -0.757   -8.3162  -1.7921  -1.0512
 CGQ  H21   H  HCR6  0   0.290    5.7559  -1.7062   0.1856
 CGQ  H41   H  HCR6  0   0.281    3.9251   2.1172  -0.4120
 CGQ  H51   H  HCR6  0   0.284    6.1450   3.1742  -0.4769
 CGQ  H61   H  HCR6  0   0.291    8.1787   1.8222  -0.2066
 CGQ  H71   H  H     0   0.276    3.4153  -1.6331   0.0015
 CGQ  H101  H  HNC2  0   0.441    9.0843  -2.4226   1.2316
 CGQ  H102  H  HNC2  0   0.450    7.5246  -1.9057   1.7326
 CGQ  H111  H  HNH2  0   0.449    9.3231   0.0452  -1.3019
 CGQ  H112  H  HNH2  0   0.441   10.2376  -1.0946  -0.3993
 CGQ  H121  H  HNH1  0   0.442    1.1518  -1.5786  -0.0583
 CGQ  H151  H  HNH2  0   0.448   -0.8578   1.9382  -0.0639
 CGQ  H152  H  HNH2  0   0.447    0.8833   1.9437  -0.0423
 CGQ  H191  H  HNC1  0   0.442   -1.1032  -1.5874  -0.1135
 CGQ  H211  H  H     0   0.276   -3.3774  -1.6467  -0.1392
 CGQ  H231  H  HCR6  0   0.281   -3.8663   2.1007   0.3146
 CGQ  H241  H  HCR6  0   0.284   -6.0787   3.1634   0.4654
 CGQ  H251  H  HCR6  0   0.291   -8.1249   1.8170   0.2697
 CGQ  H271  H  HCR6  0   0.289   -5.7282  -1.7148  -0.2387
 CGQ  H291  H  HNC2  0   0.441  -10.1774  -1.0950   0.5480
 CGQ  H292  H  HNC2  0   0.449   -9.2136   0.0305   1.4171
 CGQ  H301  H  HNH2  0   0.449   -7.5773  -1.8842  -1.7295
 CGQ  H302  H  HNH2  0   0.441   -9.1127  -2.4022  -1.1602

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
 CGQ  C1   C2    aromatic  1.391  0.020  1.391
 CGQ  C1   C6    aromatic  1.391  0.020  1.391
 CGQ  C1   C9    single    1.473  0.020  1.473
 CGQ  C2   C3    aromatic  1.390  0.020  1.390
 CGQ  C2   H21   single    0.930  0.020  1.080
 CGQ  C3   C4    aromatic  1.397  0.020  1.397
 CGQ  C3   C7    single    1.459  0.020  1.459
 CGQ  C4   C5    aromatic  1.383  0.020  1.383
 CGQ  C4   H41   single    0.930  0.020  1.080
 CGQ  C5   C6    aromatic  1.388  0.020  1.388
 CGQ  C5   H51   single    0.930  0.020  1.080
 CGQ  C6   H61   single    0.930  0.020  1.080
 CGQ  C7   N8    double    1.270  0.020  1.270
 CGQ  C7   H71   single    0.930  0.020  1.080
 CGQ  N8   N12   single    1.345  0.020  1.345
 CGQ  C9   N10   double    1.310  0.020  1.310
 CGQ  C9   N11   single    1.309  0.020  1.309
 CGQ  N10  H101  single    0.860  0.020  1.020
 CGQ  N10  H102  single    0.860  0.020  1.020
 CGQ  N11  H111  single    0.860  0.020  1.020
 CGQ  N11  H112  single    0.860  0.020  1.020
 CGQ  N12  C13   single    1.337  0.020  1.337
 CGQ  N12  H121  single    0.860  0.020  1.020
 CGQ  C13  N15   single    1.309  0.020  1.309
 CGQ  C13  N19   double    1.337  0.020  1.337
 CGQ  N15  H151  single    0.860  0.020  1.020
 CGQ  N15  H152  single    0.860  0.020  1.020
 CGQ  N19  N20   single    1.344  0.020  1.344
 CGQ  N19  H191  single    0.860  0.020  1.020
 CGQ  N20  C21   double    1.270  0.020  1.270
 CGQ  C21  C22   single    1.460  0.020  1.460
 CGQ  C21  H211  single    0.930  0.020  1.080
 CGQ  C22  C23   aromatic  1.397  0.020  1.397
 CGQ  C22  C27   aromatic  1.390  0.020  1.390
 CGQ  C23  C24   aromatic  1.383  0.020  1.383
 CGQ  C23  H231  single    0.930  0.020  1.080
 CGQ  C24  C25   aromatic  1.388  0.020  1.388
 CGQ  C24  H241  single    0.930  0.020  1.080
 CGQ  C25  C26   aromatic  1.391  0.020  1.391
 CGQ  C25  H251  single    0.930  0.020  1.080
 CGQ  C26  C27   aromatic  1.391  0.020  1.391
 CGQ  C26  C28   single    1.473  0.020  1.473
 CGQ  C27  H271  single    0.930  0.020  1.080
 CGQ  C28  N29   double    1.309  0.020  1.309
 CGQ  C28  N30   single    1.309  0.020  1.309
 CGQ  N29  H291  single    0.860  0.020  1.020
 CGQ  N29  H292  single    0.860  0.020  1.020
 CGQ  N30  H301  single    0.860  0.020  1.020
 CGQ  N30  H302  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
 CGQ  C9    C1   C6    120.04  3.000
 CGQ  C9    C1   C2    119.73  3.000
 CGQ  C6    C1   C2    120.23  3.000
 CGQ  H21   C2   C3    119.40  3.000
 CGQ  H21   C2   C1    120.45  3.000
 CGQ  C3    C2   C1    120.14  3.000
 CGQ  C7    C3   C4    122.36  3.000
 CGQ  C7    C3   C2    118.25  3.000
 CGQ  C4    C3   C2    119.39  3.000
 CGQ  H41   C4   C5    119.77  3.000
 CGQ  H41   C4   C3    119.97  3.000
 CGQ  C5    C4   C3    120.27  3.000
 CGQ  H51   C5   C6    119.61  3.000
 CGQ  H51   C5   C4    119.96  3.000
 CGQ  C6    C5   C4    120.43  3.000
 CGQ  H61   C6   C5    119.62  3.000
 CGQ  H61   C6   C1    120.83  3.000
 CGQ  C5    C6   C1    119.53  3.000
 CGQ  H71   C7   N8    122.20  3.000
 CGQ  H71   C7   C3    117.08  3.000
 CGQ  N8    C7   C3    120.72  3.000
 CGQ  N12   N8   C7    117.82  3.000
 CGQ  N11   C9   N10   121.81  3.000
 CGQ  N11   C9   C1    119.23  3.000
 CGQ  N10   C9   C1    118.96  3.000
 CGQ  H102  N10  H101  116.83  3.000
 CGQ  H102  N10  C9    120.83  3.000
 CGQ  H101  N10  C9    122.16  3.000
 CGQ  H112  N11  H111  116.81  3.000
 CGQ  H112  N11  C9    122.09  3.000
 CGQ  H111  N11  C9    120.89  3.000
 CGQ  H121  N12  C13   120.24  3.000
 CGQ  H121  N12  N8    121.32  3.000
 CGQ  C13   N12  N8    118.43  3.000
 CGQ  N19   C13  N15   121.22  3.000
 CGQ  N19   C13  N12   117.58  3.000
 CGQ  N15   C13  N12   121.20  3.000
 CGQ  H152  N15  H151  119.56  3.000
 CGQ  H152  N15  C13   120.21  3.000
 CGQ  H151  N15  C13   120.23  3.000
 CGQ  H191  N19  N20   121.43  3.000
 CGQ  H191  N19  C13   120.33  3.000
 CGQ  N20   N19  C13   118.25  3.000
 CGQ  C21   N20  N19   118.04  3.000
 CGQ  H211  C21  C22   117.17  3.000
 CGQ  H211  C21  N20   122.29  3.000
 CGQ  C22   C21  N20   120.54  3.000
 CGQ  C27   C22  C23   119.40  3.000
 CGQ  C27   C22  C21   118.37  3.000
 CGQ  C23   C22  C21   122.24  3.000
 CGQ  H231  C23  C24   119.74  3.000
 CGQ  H231  C23  C22   119.97  3.000
 CGQ  C24   C23  C22   120.29  3.000
 CGQ  H241  C24  C25   119.62  3.000
 CGQ  H241  C24  C23   119.97  3.000
 CGQ  C25   C24  C23   120.41  3.000
 CGQ  H251  C25  C26   120.82  3.000
 CGQ  H251  C25  C24   119.62  3.000
 CGQ  C26   C25  C24   119.54  3.000
 CGQ  C28   C26  C27   119.82  3.000
 CGQ  C28   C26  C25   119.92  3.000
 CGQ  C27   C26  C25   120.26  3.000
 CGQ  H271  C27  C26   120.48  3.000
 CGQ  H271  C27  C22   119.41  3.000
 CGQ  C26   C27  C22   120.10  3.000
 CGQ  N30   C28  N29   121.85  3.000
 CGQ  N30   C28  C26   119.01  3.000
 CGQ  N29   C28  C26   119.14  3.000
 CGQ  H292  N29  H291  116.85  3.000
 CGQ  H292  N29  C28   120.84  3.000
 CGQ  H291  N29  C28   122.15  3.000
 CGQ  H302  N30  H301  116.81  3.000
 CGQ  H302  N30  C28   122.14  3.000
 CGQ  H301  N30  C28   120.83  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
 CGQ  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 CGQ  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 CGQ  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 CGQ  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 CGQ  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 CGQ  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 CGQ  CONST_07  C25   C24  C23  C22    0.00   0.0  0
 CGQ  CONST_08  C25   C26  C27  C22    0.00   0.0  0
 CGQ  CONST_09  C26   C27  C22  C23    0.00   0.0  0
 CGQ  CONST_10  C26   C25  C24  C23    0.00   0.0  0
 CGQ  CONST_11  C27   C22  C23  C24    0.00   0.0  0
 CGQ  CONST_12  C27   C26  C25  C24    0.00   0.0  0
 CGQ  CONST_13  C7    C3   C2   C1   180.00   0.0  0
 CGQ  CONST_14  C9    C1   C2   C3   180.00   0.0  0
 CGQ  CONST_15  C7    C3   C4   C5   180.00   0.0  0
 CGQ  CONST_16  C9    C1   C6   C5   180.00   0.0  0
 CGQ  CONST_17  C24   C23  C22  C21  180.00   0.0  0
 CGQ  CONST_18  C26   C27  C22  C21  180.00   0.0  0
 CGQ  CONST_19  C28   C26  C27  C22  180.00   0.0  0
 CGQ  CONST_20  C28   C26  C25  C24  180.00   0.0  0
 CGQ  CONST_21  H51   C5   C6   C1   180.00   0.0  0
 CGQ  CONST_22  H61   C6   C1   C2   180.00   0.0  0
 CGQ  CONST_23  H41   C4   C3   C2   180.00   0.0  0
 CGQ  CONST_24  H21   C2   C3   C4   180.00   0.0  0
 CGQ  CONST_25  H241  C24  C23  C22  180.00   0.0  0
 CGQ  CONST_26  H271  C27  C22  C23  180.00   0.0  0
 CGQ  CONST_27  H251  C25  C24  C23  180.00   0.0  0
 CGQ  CONST_28  H231  C23  C24  C25  180.00   0.0  0
 CGQ  CONST_29  H101  N10  C9   C1   180.00   0.0  0
 CGQ  CONST_30  H102  N10  C9   C1     0.00   0.0  0
 CGQ  CONST_31  H111  N11  C9   C1     0.00   0.0  0
 CGQ  CONST_32  H112  N11  C9   C1   180.00   0.0  0
 CGQ  CONST_33  H291  N29  C28  C26  180.00   0.0  0
 CGQ  CONST_34  H292  N29  C28  C26    0.00   0.0  0
 CGQ  CONST_35  H301  N30  C28  C26    0.00   0.0  0
 CGQ  CONST_36  H302  N30  C28  C26  180.00   0.0  0
 CGQ  CONST_37  N15   C13  N12  N8     0.00   0.0  0
 CGQ  CONST_38  N19   C13  N12  N8   180.00   0.0  0
 CGQ  CONST_39  N20   N19  C13  N12  180.00   0.0  0
 CGQ  CONST_40  N20   N19  C13  N15    0.00   0.0  0
 CGQ  CONST_41  H151  N15  C13  N12  180.00   0.0  0
 CGQ  CONST_42  H152  N15  C13  N12    0.00   0.0  0
 CGQ  CONST_43  H191  N19  C13  N12    0.00   0.0  0
 CGQ  CONST_44  H121  N12  C13  N15  180.00   0.0  0
 CGQ  Var_01    N10   C9   C1   C2   -39.76  30.0  2
 CGQ  Var_02    N8    C7   C3   C2   175.08  30.0  2
 CGQ  Var_03    C23   C22  C21  N20   -4.36  30.0  2
 CGQ  Var_04    N29   C28  C26  C25  -40.77  30.0  2
 CGQ  Var_05    C22   C21  N20  N19  179.05   0.0  2
 CGQ  Var_06    C13   N12  N8   C7   177.36  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
 CGQ  plan-1  C1    0.020
 CGQ  plan-1  C2    0.020
 CGQ  plan-1  C3    0.020
 CGQ  plan-1  C4    0.020
 CGQ  plan-1  C5    0.020
 CGQ  plan-1  C6    0.020
 CGQ  plan-1  C7    0.020
 CGQ  plan-1  C9    0.020
 CGQ  plan-1  H21   0.020
 CGQ  plan-1  H41   0.020
 CGQ  plan-1  H51   0.020
 CGQ  plan-1  H61   0.020
 CGQ  plan-2  N19   0.020
 CGQ  plan-2  N20   0.020
 CGQ  plan-2  C21   0.020
 CGQ  plan-2  C22   0.020
 CGQ  plan-2  H211  0.020
 CGQ  plan-3  C21   0.020
 CGQ  plan-3  C22   0.020
 CGQ  plan-3  C23   0.020
 CGQ  plan-3  C24   0.020
 CGQ  plan-3  C25   0.020
 CGQ  plan-3  C26   0.020
 CGQ  plan-3  C27   0.020
 CGQ  plan-3  C28   0.020
 CGQ  plan-3  H231  0.020
 CGQ  plan-3  H241  0.020
 CGQ  plan-3  H251  0.020
 CGQ  plan-3  H271  0.020
 CGQ  plan-4  C1    0.020
 CGQ  plan-4  C9    0.020
 CGQ  plan-4  N10   0.020
 CGQ  plan-4  N11   0.020
 CGQ  plan-4  H101  0.020
 CGQ  plan-4  H102  0.020
 CGQ  plan-4  H111  0.020
 CGQ  plan-4  H112  0.020
 CGQ  plan-5  N8    0.020
 CGQ  plan-5  N12   0.020
 CGQ  plan-5  C13   0.020
 CGQ  plan-5  N15   0.020
 CGQ  plan-5  N19   0.020
 CGQ  plan-5  N20   0.020
 CGQ  plan-5  H121  0.020
 CGQ  plan-5  H151  0.020
 CGQ  plan-5  H152  0.020
 CGQ  plan-5  H191  0.020
 CGQ  plan-6  C26   0.020
 CGQ  plan-6  C28   0.020
 CGQ  plan-6  N29   0.020
 CGQ  plan-6  N30   0.020
 CGQ  plan-6  H291  0.020
 CGQ  plan-6  H292  0.020
 CGQ  plan-6  H301  0.020
 CGQ  plan-6  H302  0.020
 CGQ  plan-7  C3    0.020
 CGQ  plan-7  C7    0.020
 CGQ  plan-7  N8    0.020
 CGQ  plan-7  N12   0.020
 CGQ  plan-7  H71   0.020

