# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:43:35 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c2[nH]c3ccccc3c2c(C)c4c[nH+]ccc14
#
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
 EL  EL  5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium  ligand  34  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EL
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
 EL  C1    C  CR16  0  -0.258   4.2168  -1.3012   0.0498
 EL  C2    C  CR16  0  -0.266   4.6954   0.0113   0.0445
 EL  C3    C  CR16  0  -0.311   3.8303   1.0932   0.0318
 EL  C4    C  CR56  0   0.344   2.4703   0.8195   0.0240
 EL  C5    C  CR56  0   0.089   1.9628  -0.4924   0.0285
 EL  C6    C  CR16  0  -0.383   2.8562  -1.5631   0.0418
 EL  N7    N  NR15  0  -0.799   1.4178   1.7051   0.0096
 EL  C8    C  CR56  0   0.388   0.2372   1.0367   0.0025
 EL  C9    C  CR56  0   0.046   0.5194  -0.3685   0.0143
 EL  C10   C  CR6   0  -0.009  -1.0419   1.5642  -0.0128
 EL  C11   C  CH3   0  -0.753  -1.3075   3.0390  -0.0236
 EL  C12   C  CR66  0   0.199  -2.0833   0.6293  -0.0226
 EL  C13   C  CR66  0  -0.056  -1.8222  -0.7870  -0.0144
 EL  C14   C  CR6   0  -0.043  -0.4937  -1.2981   0.0082
 EL  C15   C  CH3   0  -0.786  -0.1697  -2.7587   0.0250
 EL  C16   C  CR16  0  -0.412  -3.4428   1.0472  -0.0429
 EL  C17   C  CR16  0   0.039  -4.4505   0.1468  -0.0590
 EL  N18   N  NR16  1  -0.585  -4.1570  -1.1808  -0.0560
 EL  C19   C  CR16  0   0.051  -2.9226  -1.6432  -0.0343
 EL  H1    H  HCR6  0   0.260   4.9186  -2.1238   0.0599
 EL  H2    H  HCR6  0   0.265   5.7630   0.1875   0.0499
 EL  H3    H  HCR6  0   0.271   4.2001   2.1102   0.0268
 EL  H6    H  HCR6  0   0.261   2.5103  -2.5865   0.0456
 EL  HN7   H  HNR5  0   0.420   1.5224   2.7067   0.0035
 EL  H111  H  HCH3  0   0.264  -1.8460   3.3411  -0.9231
 EL  H112  H  HCH3  0   0.264  -1.9066   3.3433   0.8358
 EL  H113  H  HCH3  0   0.255  -0.3928   3.6260   0.0085
 EL  H151  H  HCH3  0   0.269   0.4174  -3.0090   0.9099
 EL  H152  H  HCH3  0   0.273  -1.0391  -3.4081   0.0286
 EL  H153  H  HCH3  0   0.269   0.4260  -3.0281  -0.8485
 EL  H16   H  HCR6  0   0.297  -3.6944   2.0974  -0.0468
 EL  H17   H  HCR6  0   0.337  -5.4965   0.4071  -0.0759
 EL  H18   H  HNR6  0   0.460  -4.9195  -1.8451  -0.0746
 EL  H19   H  HCR6  0   0.339  -2.8358  -2.7176  -0.0363

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
 EL  C1   C2    aromatic  1.397  0.020  1.397
 EL  C1   C6    aromatic  1.386  0.020  1.386
 EL  C1   H1    single    0.930  0.020  1.080
 EL  C2   C3    aromatic  1.385  0.020  1.385
 EL  C2   H2    single    0.930  0.020  1.080
 EL  C3   C4    aromatic  1.387  0.020  1.387
 EL  C3   H3    single    0.930  0.020  1.080
 EL  C4   C5    aromatic  1.407  0.020  1.407
 EL  C4   N7    aromatic  1.376  0.020  1.376
 EL  C5   C6    aromatic  1.395  0.020  1.395
 EL  C5   C9    aromatic  1.449  0.020  1.449
 EL  C6   H6    single    0.930  0.020  1.080
 EL  N7   C8    aromatic  1.357  0.020  1.357
 EL  N7   HN7   single    0.860  0.020  1.020
 EL  C8   C9    aromatic  1.433  0.020  1.433
 EL  C8   C10   aromatic  1.384  0.020  1.384
 EL  C9   C14   aromatic  1.375  0.020  1.375
 EL  C10  C11   single    1.499  0.020  1.499
 EL  C10  C12   aromatic  1.399  0.020  1.399
 EL  C11  H111  single    0.970  0.020  1.090
 EL  C11  H112  single    0.970  0.020  1.090
 EL  C11  H113  single    0.970  0.020  1.090
 EL  C12  C13   aromatic  1.440  0.020  1.440
 EL  C12  C16   aromatic  1.422  0.020  1.422
 EL  C13  C14   aromatic  1.424  0.020  1.424
 EL  C13  C19   aromatic  1.394  0.020  1.394
 EL  C14  C15   single    1.496  0.020  1.496
 EL  C15  H151  single    0.970  0.020  1.090
 EL  C15  H152  single    0.970  0.020  1.090
 EL  C15  H153  single    0.970  0.020  1.090
 EL  C16  C17   aromatic  1.352  0.020  1.352
 EL  C16  H16   single    0.930  0.020  1.080
 EL  C17  N18   aromatic  1.360  0.020  1.360
 EL  C17  H17   single    0.930  0.020  1.080
 EL  N18  C19   aromatic  1.318  0.020  1.318
 EL  N18  H18   single    0.860  0.020  1.020
 EL  C19  H19   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
 EL  H1    C1   C6    119.58  3.000
 EL  H1    C1   C2    119.49  3.000
 EL  C6    C1   C2    120.93  3.000
 EL  H2    C2   C3    119.27  3.000
 EL  H2    C2   C1    119.41  3.000
 EL  C3    C2   C1    121.32  3.000
 EL  H3    C3   C4    121.36  3.000
 EL  H3    C3   C2    121.37  3.000
 EL  C4    C3   C2    117.26  3.000
 EL  N7    C4   C5    108.93  3.000
 EL  N7    C4   C3    128.54  3.000
 EL  C5    C4   C3    122.53  3.000
 EL  C9    C5   C6    134.75  3.000
 EL  C9    C5   C4    106.24  3.000
 EL  C6    C5   C4    119.01  3.000
 EL  H6    C6   C5    121.48  3.000
 EL  H6    C6   C1    119.57  3.000
 EL  C5    C6   C1    118.95  3.000
 EL  HN7   N7   C8    125.47  3.000
 EL  HN7   N7   C4    124.12  3.000
 EL  C8    N7   C4    110.41  3.000
 EL  C10   C8   C9    123.77  3.000
 EL  C10   C8   N7    128.07  3.000
 EL  C9    C8   N7    108.16  3.000
 EL  C14   C9   C8    121.18  3.000
 EL  C14   C9   C5    132.56  3.000
 EL  C8    C9   C5    106.27  3.000
 EL  C12   C10  C11   121.70  3.000
 EL  C12   C10  C8    115.68  3.000
 EL  C11   C10  C8    122.62  3.000
 EL  H113  C11  H112  106.75  3.000
 EL  H113  C11  H111  106.86  3.000
 EL  H112  C11  H111  107.53  3.000
 EL  H113  C11  C10   112.45  3.000
 EL  H112  C11  C10   111.48  3.000
 EL  H111  C11  C10   111.46  3.000
 EL  C16   C12  C13   117.54  3.000
 EL  C16   C12  C10   121.00  3.000
 EL  C13   C12  C10   121.46  3.000
 EL  C19   C13  C14   121.08  3.000
 EL  C19   C13  C12   117.43  3.000
 EL  C14   C13  C12   121.49  3.000
 EL  C15   C14  C13   123.56  3.000
 EL  C15   C14  C9    120.02  3.000
 EL  C13   C14  C9    116.42  3.000
 EL  H153  C15  H152  107.00  3.000
 EL  H153  C15  H151  107.39  3.000
 EL  H152  C15  H151  106.92  3.000
 EL  H153  C15  C14   110.51  3.000
 EL  H152  C15  C14   114.25  3.000
 EL  H151  C15  C14   110.46  3.000
 EL  H16   C16  C17   118.31  3.000
 EL  H16   C16  C12   120.56  3.000
 EL  C17   C16  C12   121.13  3.000
 EL  H17   C17  N18   116.44  3.000
 EL  H17   C17  C16   124.25  3.000
 EL  N18   C17  C16   119.31  3.000
 EL  H18   N18  C19   118.41  3.000
 EL  H18   N18  C17   118.59  3.000
 EL  C19   N18  C17   123.00  3.000
 EL  H19   C19  N18   115.15  3.000
 EL  H19   C19  C13   123.26  3.000
 EL  N18   C19  C13   121.59  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
 EL  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 EL  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 EL  CONST_03  C9    C5   C6   C1   180.00   0.0  0
 EL  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 EL  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 EL  CONST_06  N7    C4   C3   C2   180.00   0.0  0
 EL  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 EL  CONST_08  C6    C5   C4   C3     0.00   0.0  0
 EL  CONST_09  C9    C5   C4   C3   180.00   0.0  0
 EL  CONST_10  C8    N7   C4   C3   180.00   0.0  0
 EL  CONST_11  C8    C9   C5   C4     0.00   0.0  0
 EL  CONST_12  C14   C9   C5   C4   180.00   0.0  0
 EL  CONST_13  C9    C8   N7   C4     0.00   0.0  0
 EL  CONST_14  C10   C8   N7   C4   180.00   0.0  0
 EL  CONST_15  C8    N7   C4   C5     0.00   0.0  0
 EL  CONST_16  N7    C8   C9   C5     0.00   0.0  0
 EL  CONST_17  C10   C8   C9   C5   180.00   0.0  0
 EL  CONST_18  C13   C14  C9   C5   180.00   0.0  0
 EL  CONST_19  N7    C4   C5   C6   180.00   0.0  0
 EL  CONST_20  C8    C9   C5   C6   180.00   0.0  0
 EL  CONST_21  C14   C9   C5   C6     0.00   0.0  0
 EL  CONST_22  C9    C5   C4   N7     0.00   0.0  0
 EL  CONST_23  C14   C9   C8   N7   180.00   0.0  0
 EL  CONST_24  C12   C10  C8   N7   180.00   0.0  0
 EL  CONST_25  C13   C14  C9   C8     0.00   0.0  0
 EL  CONST_26  C13   C12  C10  C8     0.00   0.0  0
 EL  CONST_27  C16   C12  C10  C8   180.00   0.0  0
 EL  CONST_28  C12   C10  C8   C9     0.00   0.0  0
 EL  CONST_29  C12   C13  C14  C9     0.00   0.0  0
 EL  CONST_30  C19   C13  C14  C9   180.00   0.0  0
 EL  CONST_31  C14   C9   C8   C10    0.00   0.0  0
 EL  CONST_32  C14   C13  C12  C10    0.00   0.0  0
 EL  CONST_33  C19   C13  C12  C10  180.00   0.0  0
 EL  CONST_34  C17   C16  C12  C10  180.00   0.0  0
 EL  CONST_35  N18   C19  C13  C12    0.00   0.0  0
 EL  CONST_36  N18   C17  C16  C12    0.00   0.0  0
 EL  CONST_37  C17   C16  C12  C13    0.00   0.0  0
 EL  CONST_38  C17   N18  C19  C13    0.00   0.0  0
 EL  CONST_39  C16   C12  C13  C14  180.00   0.0  0
 EL  CONST_40  N18   C19  C13  C14  180.00   0.0  0
 EL  CONST_41  C19   C13  C12  C16    0.00   0.0  0
 EL  CONST_42  C19   N18  C17  C16    0.00   0.0  0
 EL  CONST_43  C15   C14  C9   C5     0.00   0.0  0
 EL  CONST_44  C11   C10  C8   N7     0.00   0.0  0
 EL  CONST_45  C15   C14  C9   C8   180.00   0.0  0
 EL  CONST_46  C11   C10  C8   C9   180.00   0.0  0
 EL  CONST_47  C13   C12  C10  C11  180.00   0.0  0
 EL  CONST_48  C16   C12  C10  C11    0.00   0.0  0
 EL  CONST_49  C15   C14  C13  C12  180.00   0.0  0
 EL  CONST_50  C19   C13  C14  C15    0.00   0.0  0
 EL  CONST_51  H3    C3   C2   C1   180.00   0.0  0
 EL  CONST_52  H6    C6   C1   C2   180.00   0.0  0
 EL  CONST_53  H1    C1   C2   C3   180.00   0.0  0
 EL  CONST_54  HN7   N7   C4   C3     0.00   0.0  0
 EL  CONST_55  H2    C2   C3   C4   180.00   0.0  0
 EL  CONST_56  H16   C16  C12  C10    0.00   0.0  0
 EL  CONST_57  H19   C19  C13  C12  180.00   0.0  0
 EL  CONST_58  H17   C17  C16  C12  180.00   0.0  0
 EL  CONST_59  H18   N18  C19  C13  180.00   0.0  0
 EL  Var_01    H111  C11  C10  C8   118.47  30.0  2
 EL  Var_02    H151  C15  C14  C9    58.83  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
 EL  plan-1  C1   0.020
 EL  plan-1  C2   0.020
 EL  plan-1  C3   0.020
 EL  plan-1  C4   0.020
 EL  plan-1  C5   0.020
 EL  plan-1  C6   0.020
 EL  plan-1  N7   0.020
 EL  plan-1  C8   0.020
 EL  plan-1  C9   0.020
 EL  plan-1  C10  0.020
 EL  plan-1  C11  0.020
 EL  plan-1  C12  0.020
 EL  plan-1  C13  0.020
 EL  plan-1  C14  0.020
 EL  plan-1  C15  0.020
 EL  plan-1  C16  0.020
 EL  plan-1  C17  0.020
 EL  plan-1  N18  0.020
 EL  plan-1  C19  0.020
 EL  plan-1  H1   0.020
 EL  plan-1  H2   0.020
 EL  plan-1  H3   0.020
 EL  plan-1  H6   0.020
 EL  plan-1  HN7  0.020
 EL  plan-1  H16  0.020
 EL  plan-1  H17  0.020
 EL  plan-1  H18  0.020
 EL  plan-1  H19  0.020

