# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 17:40:31 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](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
 CVI  CVI  N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium  ligand  58  28  .  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_CVI
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
 CVI  C1    C  C     0   0.205   0.0057   0.0167  -0.0162
 CVI  C2    C  CR6   0  -0.016   1.2583   0.7073  -0.0773
 CVI  C3    C  CR16  0  -0.268   2.3638   0.1741  -0.7741
 CVI  C4    C  CR16  0  -0.337   3.5643   0.8288  -0.8437
 CVI  C5    C  CR6   0   0.417   3.7571   2.0716  -0.1871
 CVI  C6    C  CR16  0  -0.337   2.6507   2.6106   0.5191
 CVI  C7    C  CR16  0  -0.270   1.4501   1.9532   0.5572
 CVI  C8    C  CR6   0  -0.018  -1.2199   0.7536   0.0531
 CVI  C9    C  CR16  0  -0.268  -2.3420   0.2562   0.7496
 CVI  C10   C  CR16  0  -0.337  -3.5181   0.9529   0.8261
 CVI  C11   C  CR6   0   0.417  -3.6683   2.2054   0.1770
 CVI  C12   C  CR16  0  -0.337  -2.5438   2.7109  -0.5254
 CVI  C13   C  CR16  0  -0.270  -1.3674   2.0112  -0.5706
 CVI  C14   C  CR6   0  -0.022  -0.0241  -1.4159  -0.0196
 CVI  C15   C  CR16  0  -0.267  -1.0840  -2.1327  -0.6144
 CVI  C16   C  CR16  0  -0.337  -1.1220  -3.5016  -0.6224
 CVI  C17   C  CR6   0   0.418  -0.1033  -4.2642   0.0048
 CVI  C18   C  CR16  0  -0.337   0.9642  -3.5491   0.6062
 CVI  C19   C  CR16  0  -0.267   1.0004  -2.1802   0.5782
 CVI  C20   C  CH3   0  -0.545   6.0704   2.1139  -0.9115
 CVI  C21   C  CH3   0  -0.546   5.0918   4.0125   0.3869
 CVI  C22   C  CH3   0  -0.545  -5.9792   2.3178   0.8996
 CVI  C23   C  CH3   0  -0.545  -4.9393   4.1925  -0.3864
 CVI  C24   C  CH3   0  -0.545  -1.2555  -6.3145  -0.5836
 CVI  C25   C  CH3   0  -0.544   0.9157  -6.3672   0.6536
 CVI  N1    N  N     1  -0.486   4.9384   2.7109  -0.2312
 CVI  N2    N  NT    0  -0.486  -4.8275   2.8834   0.2255
 CVI  N3    N  NT    0  -0.487  -0.1489  -5.6074   0.0291
 CVI  H31   H  HCR6  0   0.276   2.2519  -0.7534  -1.3205
 CVI  H41   H  HCR6  0   0.283   4.3571   0.3852  -1.4276
 CVI  H61   H  HCR6  0   0.283   2.7449   3.5410   1.0597
 CVI  H71   H  HCR6  0   0.276   0.6459   2.3845   1.1390
 CVI  H91   H  HCR6  0   0.276  -2.2625  -0.6775   1.2910
 CVI  H101  H  HCR6  0   0.283  -4.3251   0.5343   1.4089
 CVI  H121  H  HCR6  0   0.283  -2.6050   3.6490  -1.0576
 CVI  H131  H  HCR6  0   0.277  -0.5485   2.4181  -1.1495
 CVI  H151  H  HCR6  0   0.275  -1.8699  -1.5932  -1.1263
 CVI  H161  H  HCR6  0   0.282  -1.9427  -3.9897  -1.1268
 CVI  H181  H  HCR6  0   0.282   1.7614  -4.0735   1.1121
 CVI  H191  H  HCR6  0   0.275   1.8168  -1.6765   1.0788
 CVI  H201  H  HCH3  0   0.267   6.9506   2.7267  -0.7466
 CVI  H202  H  HCH3  0   0.252   6.2834   1.1145  -0.5292
 CVI  H203  H  HCH3  0   0.249   5.9081   2.0417  -1.9897
 CVI  H211  H  HCH3  0   0.251   4.3848   4.7373  -0.0209
 CVI  H212  H  HCH3  0   0.250   4.9524   3.9685   1.4693
 CVI  H213  H  HCH3  0   0.268   6.0940   4.3830   0.1954
 CVI  H221  H  HCH3  0   0.252  -6.2212   1.3274   0.5113
 CVI  H222  H  HCH3  0   0.249  -5.8225   2.2351   1.9777
 CVI  H223  H  HCH3  0   0.267  -6.8398   2.9580   0.7354
 CVI  H231  H  HCH3  0   0.250  -4.7926   4.1500  -1.4678
 CVI  H232  H  HCH3  0   0.268  -5.9321   4.5897  -0.2002
 CVI  H233  H  HCH3  0   0.251  -4.2153   4.8948   0.0310
 CVI  H241  H  HCH3  0   0.251  -2.2131  -6.0145  -0.1541
 CVI  H242  H  HCH3  0   0.249  -1.2962  -6.1493  -1.6625
 CVI  H243  H  HCH3  0   0.268  -1.1363  -7.3796  -0.4133
 CVI  H251  H  HCH3  0   0.250   1.0192  -6.1199   1.7121
 CVI  H252  H  HCH3  0   0.267   0.6891  -7.4261   0.5797
 CVI  H253  H  HCH3  0   0.250   1.8777  -6.1956   0.1660

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
 CVI  C1   C2    double    1.432  0.020  1.432
 CVI  C1   C8    single    1.432  0.020  1.432
 CVI  C1   C14   single    1.433  0.020  1.433
 CVI  C2   C3    single    1.411  0.020  1.411
 CVI  C2   C7    single    1.411  0.020  1.411
 CVI  C3   C4    double    1.369  0.020  1.369
 CVI  C3   H31   single    0.930  0.020  1.080
 CVI  C4   C5    single    1.419  0.020  1.419
 CVI  C4   H41   single    0.930  0.020  1.080
 CVI  C5   C6    single    1.419  0.020  1.419
 CVI  C5   N1    double    1.344  0.020  1.344
 CVI  C6   C7    double    1.369  0.020  1.369
 CVI  C6   H61   single    0.930  0.020  1.080
 CVI  C7   H71   single    0.930  0.020  1.080
 CVI  C8   C9    aromatic  1.411  0.020  1.411
 CVI  C8   C13   aromatic  1.411  0.020  1.411
 CVI  C9   C10   aromatic  1.369  0.020  1.369
 CVI  C9   H91   single    0.930  0.020  1.080
 CVI  C10  C11   aromatic  1.419  0.020  1.419
 CVI  C10  H101  single    0.930  0.020  1.080
 CVI  C11  C12   aromatic  1.419  0.020  1.419
 CVI  C11  N2    single    1.344  0.020  1.344
 CVI  C12  C13   aromatic  1.369  0.020  1.369
 CVI  C12  H121  single    0.930  0.020  1.080
 CVI  C13  H131  single    0.930  0.020  1.080
 CVI  C14  C15   aromatic  1.411  0.020  1.411
 CVI  C14  C19   aromatic  1.411  0.020  1.411
 CVI  C15  C16   aromatic  1.369  0.020  1.369
 CVI  C15  H151  single    0.930  0.020  1.080
 CVI  C16  C17   aromatic  1.419  0.020  1.419
 CVI  C16  H161  single    0.930  0.020  1.080
 CVI  C17  C18   aromatic  1.419  0.020  1.419
 CVI  C17  N3    single    1.344  0.020  1.344
 CVI  C18  C19   aromatic  1.370  0.020  1.370
 CVI  C18  H181  single    0.930  0.020  1.080
 CVI  C19  H191  single    0.930  0.020  1.080
 CVI  C20  N1    single    1.449  0.020  1.449
 CVI  C20  H201  single    0.970  0.020  1.090
 CVI  C20  H202  single    0.970  0.020  1.090
 CVI  C20  H203  single    0.970  0.020  1.090
 CVI  C21  N1    single    1.449  0.020  1.449
 CVI  C21  H211  single    0.970  0.020  1.090
 CVI  C21  H212  single    0.970  0.020  1.090
 CVI  C21  H213  single    0.970  0.020  1.090
 CVI  C22  N2    single    1.449  0.020  1.449
 CVI  C22  H221  single    0.970  0.020  1.090
 CVI  C22  H222  single    0.970  0.020  1.090
 CVI  C22  H223  single    0.970  0.020  1.090
 CVI  C23  N2    single    1.449  0.020  1.449
 CVI  C23  H231  single    0.970  0.020  1.090
 CVI  C23  H232  single    0.970  0.020  1.090
 CVI  C23  H233  single    0.970  0.020  1.090
 CVI  C24  N3    single    1.449  0.020  1.449
 CVI  C24  H241  single    0.970  0.020  1.090
 CVI  C24  H242  single    0.970  0.020  1.090
 CVI  C24  H243  single    0.970  0.020  1.090
 CVI  C25  N3    single    1.449  0.020  1.449
 CVI  C25  H251  single    0.970  0.020  1.090
 CVI  C25  H252  single    0.970  0.020  1.090
 CVI  C25  H253  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
 CVI  C14   C1   C8    119.80  3.000
 CVI  C14   C1   C2    120.02  3.000
 CVI  C8    C1   C2    120.18  3.000
 CVI  C7    C2   C3    116.69  3.000
 CVI  C7    C2   C1    121.71  3.000
 CVI  C3    C2   C1    121.61  3.000
 CVI  H31   C3   C4    118.34  3.000
 CVI  H31   C3   C2    119.48  3.000
 CVI  C4    C3   C2    122.09  3.000
 CVI  H41   C4   C5    120.68  3.000
 CVI  H41   C4   C3    118.34  3.000
 CVI  C5    C4   C3    120.96  3.000
 CVI  N1    C5   C6    121.40  3.000
 CVI  N1    C5   C4    121.40  3.000
 CVI  C6    C5   C4    117.20  3.000
 CVI  H61   C6   C7    118.43  3.000
 CVI  H61   C6   C5    120.55  3.000
 CVI  C7    C6   C5    121.01  3.000
 CVI  H71   C7   C6    118.37  3.000
 CVI  H71   C7   C2    119.51  3.000
 CVI  C6    C7   C2    122.04  3.000
 CVI  C13   C8   C9    116.68  3.000
 CVI  C13   C8   C1    121.78  3.000
 CVI  C9    C8   C1    121.54  3.000
 CVI  H91   C9   C10   118.31  3.000
 CVI  H91   C9   C8    119.51  3.000
 CVI  C10   C9   C8    122.09  3.000
 CVI  H101  C10  C11   120.67  3.000
 CVI  H101  C10  C9    118.35  3.000
 CVI  C11   C10  C9    120.97  3.000
 CVI  N2    C11  C12   121.45  3.000
 CVI  N2    C11  C10   121.34  3.000
 CVI  C12   C11  C10   117.20  3.000
 CVI  H121  C12  C13   118.44  3.000
 CVI  H121  C12  C11   120.55  3.000
 CVI  C13   C12  C11   121.00  3.000
 CVI  H131  C13  C12   118.39  3.000
 CVI  H131  C13  C8    119.49  3.000
 CVI  C12   C13  C8    122.04  3.000
 CVI  C19   C14  C15   116.66  3.000
 CVI  C19   C14  C1    121.70  3.000
 CVI  C15   C14  C1    121.64  3.000
 CVI  H151  C15  C16   118.39  3.000
 CVI  H151  C15  C14   119.45  3.000
 CVI  C16   C15  C14   122.08  3.000
 CVI  H161  C16  C17   120.61  3.000
 CVI  H161  C16  C15   118.40  3.000
 CVI  C17   C16  C15   120.99  3.000
 CVI  N3    C17  C18   121.44  3.000
 CVI  N3    C17  C16   121.39  3.000
 CVI  C18   C17  C16   117.18  3.000
 CVI  H181  C18  C19   118.39  3.000
 CVI  H181  C18  C17   120.61  3.000
 CVI  C19   C18  C17   121.00  3.000
 CVI  H191  C19  C18   118.40  3.000
 CVI  H191  C19  C14   119.45  3.000
 CVI  C18   C19  C14   122.06  3.000
 CVI  H203  C20  H202  108.32  3.000
 CVI  H203  C20  H201  107.93  3.000
 CVI  H202  C20  H201  107.80  3.000
 CVI  H203  C20  N1    111.99  3.000
 CVI  H202  C20  N1    111.43  3.000
 CVI  H201  C20  N1    109.24  3.000
 CVI  H213  C21  H212  107.84  3.000
 CVI  H213  C21  H211  107.79  3.000
 CVI  H212  C21  H211  108.32  3.000
 CVI  H213  C21  N1    109.21  3.000
 CVI  H212  C21  N1    111.90  3.000
 CVI  H211  C21  N1    111.62  3.000
 CVI  H223  C22  H222  107.92  3.000
 CVI  H223  C22  H221  107.81  3.000
 CVI  H222  C22  H221  108.32  3.000
 CVI  H223  C22  N2    109.24  3.000
 CVI  H222  C22  N2    112.00  3.000
 CVI  H221  C22  N2    111.40  3.000
 CVI  H233  C23  H232  107.80  3.000
 CVI  H233  C23  H231  108.34  3.000
 CVI  H232  C23  H231  107.87  3.000
 CVI  H233  C23  N2    111.63  3.000
 CVI  H232  C23  N2    109.18  3.000
 CVI  H231  C23  N2    111.87  3.000
 CVI  H243  C24  H242  107.92  3.000
 CVI  H243  C24  H241  107.72  3.000
 CVI  H242  C24  H241  108.33  3.000
 CVI  H243  C24  N3    109.19  3.000
 CVI  H242  C24  N3    111.85  3.000
 CVI  H241  C24  N3    111.68  3.000
 CVI  H253  C25  H252  107.87  3.000
 CVI  H253  C25  H251  108.28  3.000
 CVI  H252  C25  H251  107.86  3.000
 CVI  H253  C25  N3    111.86  3.000
 CVI  H252  C25  N3    109.20  3.000
 CVI  H251  C25  N3    111.63  3.000
 CVI  C21   N1   C20   119.18  3.000
 CVI  C21   N1   C5    120.42  3.000
 CVI  C20   N1   C5    120.40  3.000
 CVI  C23   N2   C22   119.18  3.000
 CVI  C23   N2   C11   120.46  3.000
 CVI  C22   N2   C11   120.36  3.000
 CVI  C25   N3   C24   119.16  3.000
 CVI  C25   N3   C17   120.45  3.000
 CVI  C24   N3   C17   120.39  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
 CVI  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 CVI  CONST_02  C11   C12  C13  C8      0.00   0.0  0
 CVI  CONST_03  C12   C13  C8   C9      0.00   0.0  0
 CVI  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 CVI  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 CVI  CONST_06  C13   C12  C11  C10     0.00   0.0  0
 CVI  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 CVI  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 CVI  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 CVI  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 CVI  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 CVI  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 CVI  CONST_13  C10   C9   C8   C1    180.00   0.0  0
 CVI  CONST_14  C12   C13  C8   C1    180.00   0.0  0
 CVI  CONST_15  C16   C15  C14  C1    180.00   0.0  0
 CVI  CONST_16  C18   C19  C14  C1    180.00   0.0  0
 CVI  CONST_17  N2    C11  C10  C9    180.00   0.0  0
 CVI  CONST_18  N2    C11  C12  C13   180.00   0.0  0
 CVI  CONST_19  N3    C17  C16  C15   180.00   0.0  0
 CVI  CONST_20  N3    C17  C18  C19   180.00   0.0  0
 CVI  CONST_21  H101  C10  C9   C8    180.00   0.0  0
 CVI  CONST_22  H121  C12  C13  C8    180.00   0.0  0
 CVI  CONST_23  H131  C13  C8   C9    180.00   0.0  0
 CVI  CONST_24  H91   C9   C10  C11   180.00   0.0  0
 CVI  CONST_25  H161  C16  C15  C14   180.00   0.0  0
 CVI  CONST_26  H181  C18  C19  C14   180.00   0.0  0
 CVI  CONST_27  H191  C19  C14  C15   180.00   0.0  0
 CVI  CONST_28  H151  C15  C16  C17   180.00   0.0  0
 CVI  CONST_29  C22   N2   C11  C10     0.00   0.0  0
 CVI  CONST_30  C23   N2   C11  C10   180.00   0.0  0
 CVI  CONST_31  C22   N2   C11  C12   180.00   0.0  0
 CVI  CONST_32  C23   N2   C11  C12     0.00   0.0  0
 CVI  CONST_33  C24   N3   C17  C16     0.00   0.0  0
 CVI  CONST_34  C25   N3   C17  C16   180.00   0.0  0
 CVI  CONST_35  C24   N3   C17  C18   180.00   0.0  0
 CVI  CONST_36  C25   N3   C17  C18     0.00   0.0  0
 CVI  Var_01    C9    C8   C1   C2   -147.85  30.0  2
 CVI  Var_02    C15   C14  C1   C2   -147.52  30.0  2
 CVI  Var_03    C8    C1   C2   C3   -148.15  30.0  2
 CVI  Var_04    C20   N1   C5   C4     -2.55  30.0  2
 CVI  Var_05    H201  C20  N1   C5   -174.00  30.0  3
 CVI  Var_06    H211  C21  N1   C5    -57.75  30.0  3
 CVI  Var_07    H221  C22  N2   C11   -54.73  30.0  3
 CVI  Var_08    H231  C23  N2   C11    63.25  30.0  3
 CVI  Var_09    H241  C24  N3   C17   -58.01  30.0  3
 CVI  Var_10    H251  C25  N3   C17    60.16  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
 CVI  plan-1  C1    0.020
 CVI  plan-1  C2    0.020
 CVI  plan-1  C3    0.020
 CVI  plan-1  C4    0.020
 CVI  plan-1  C5    0.020
 CVI  plan-1  C6    0.020
 CVI  plan-1  C7    0.020
 CVI  plan-1  N1    0.020
 CVI  plan-1  H31   0.020
 CVI  plan-1  H41   0.020
 CVI  plan-1  H61   0.020
 CVI  plan-1  H71   0.020
 CVI  plan-2  C1    0.020
 CVI  plan-2  C8    0.020
 CVI  plan-2  C9    0.020
 CVI  plan-2  C10   0.020
 CVI  plan-2  C11   0.020
 CVI  plan-2  C12   0.020
 CVI  plan-2  C13   0.020
 CVI  plan-2  N2    0.020
 CVI  plan-2  H91   0.020
 CVI  plan-2  H101  0.020
 CVI  plan-2  H121  0.020
 CVI  plan-2  H131  0.020
 CVI  plan-3  C1    0.020
 CVI  plan-3  C14   0.020
 CVI  plan-3  C15   0.020
 CVI  plan-3  C16   0.020
 CVI  plan-3  C17   0.020
 CVI  plan-3  C18   0.020
 CVI  plan-3  C19   0.020
 CVI  plan-3  N3    0.020
 CVI  plan-3  H151  0.020
 CVI  plan-3  H161  0.020
 CVI  plan-3  H181  0.020
 CVI  plan-3  H191  0.020
 CVI  plan-4  C11   0.020
 CVI  plan-4  C22   0.020
 CVI  plan-4  C23   0.020
 CVI  plan-4  N2    0.020
 CVI  plan-5  C17   0.020
 CVI  plan-5  C24   0.020
 CVI  plan-5  C25   0.020
 CVI  plan-5  N3    0.020

