# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 04:28:52 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
#
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
 CTI  CTI  1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium  ligand  44  26  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CTI
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
 CTI  C1    C  CR16  0  -0.390   2.9140   0.9620  -0.1790
 CTI  C2    C  CR66  0   0.100   2.0315  -0.1217   0.0930
 CTI  C3    C  CR66  0   0.061   2.5660  -1.4383   0.1166
 CTI  C4    C  CR16  0  -0.396   3.9601  -1.6742   0.0029
 CTI  C5    C  CR66  0   0.277   0.6134   0.0181   0.2653
 CTI  C6    C  CR66  0   0.026  -0.2322  -1.0973   0.1695
 CTI  C7    C  CR16  0  -0.365   0.3472  -2.3893   0.1425
 CTI  C8    C  CR16  0  -0.284   1.6923  -2.5500   0.1765
 CTI  N9    N  NR6   1  -0.495   0.0160   1.2490   0.5469
 CTI  C10   C  CR66  0   0.279  -1.6552  -0.9249   0.0965
 CTI  C11   C  CR66  0  -0.127  -2.1714   0.3861   0.1541
 CTI  C12   C  CR16  0   0.058  -1.2822   1.4235   0.4592
 CTI  C13   C  CH3   0  -0.588   0.7599   2.3749   1.1449
 CTI  C14   C  CR6   0   0.343  -4.4337  -0.4067  -0.1219
 CTI  C15   C  CR16  0  -0.342  -3.9178  -1.7142  -0.1710
 CTI  C16   C  CR16  0  -0.349  -2.5711  -1.9703  -0.0650
 CTI  C17   C  CR6   0   0.253  -3.5515   0.6495   0.0477
 CTI  O18   O  O2    0  -0.476  -3.9957   1.9184   0.1442
 CTI  C19   C  CH3   0  -0.416  -4.2242   2.5792  -1.1034
 CTI  O20   O  O2    0  -0.454  -5.7290  -0.0998  -0.2175
 CTI  C21   C  CH3   0  -0.446  -6.6821  -1.1482  -0.2938
 CTI  C22   C  CR56  0   0.335   4.2400   0.6928  -0.2960
 CTI  C23   C  CR56  0   0.326   4.7667  -0.6002  -0.1835
 CTI  O24   O  O     0  -0.474   5.2403   1.5555  -0.5473
 CTI  C25   C  CH2   0   0.069   6.4410   0.7970  -0.6385
 CTI  O26   O  O     0  -0.474   6.0998  -0.5524  -0.3409
 CTI  H1    H  HCR6  0   0.292   2.5712   1.9680  -0.3500
 CTI  H4    H  HCR6  0   0.285   4.3442  -2.6849   0.0360
 CTI  H7    H  HCR6  0   0.275  -0.2869  -3.2627   0.1159
 CTI  H8    H  HCR6  0   0.275   2.1162  -3.5458   0.1939
 CTI  H12   H  HCR6  0   0.346  -1.6490   2.4101   0.7025
 CTI  H13   H  HCH3  0   0.301   1.0985   3.0666   0.3800
 CTI  H13A  H  HCH3  0   0.307   0.0905   2.8965   1.8198
 CTI  H13B  H  HCH3  0   0.304   1.5989   1.9988   1.7188
 CTI  H15   H  HCR6  0   0.310  -4.5841  -2.5562  -0.2997
 CTI  H16   H  HCR6  0   0.281  -2.2458  -2.9974  -0.1199
 CTI  H19   H  HCH3  0   0.232  -3.3074   2.6256  -1.6954
 CTI  H19A  H  HCH3  0   0.240  -5.0021   2.0829  -1.6856
 CTI  H19B  H  HCH3  0   0.252  -4.5467   3.5900  -0.8678
 CTI  H21   H  HCH3  0   0.239  -6.5649  -1.7399  -1.2037
 CTI  H21A  H  HCH3  0   0.239  -6.6282  -1.8075   0.5751
 CTI  H21B  H  HCH3  0   0.271  -7.6570  -0.6693  -0.3117
 CTI  H25   H  HCH2  0   0.251   6.8433   0.8619  -1.6518
 CTI  H25A  H  HCH2  0   0.254   7.1656   1.1637   0.0896

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
 CTI  C1   C2    aromatic  1.424  0.020  1.424
 CTI  C1   C22   aromatic  1.358  0.020  1.358
 CTI  C2   C3    aromatic  1.421  0.020  1.421
 CTI  C2   C5    aromatic  1.435  0.020  1.435
 CTI  C3   C4    aromatic  1.418  0.020  1.418
 CTI  C3   C8    aromatic  1.415  0.020  1.415
 CTI  C4   C23   aromatic  1.356  0.020  1.356
 CTI  C5   C6    aromatic  1.403  0.020  1.403
 CTI  C5   N9    aromatic  1.397  0.020  1.397
 CTI  C6   C7    aromatic  1.416  0.020  1.416
 CTI  C6   C10   aromatic  1.435  0.020  1.435
 CTI  C7   C8    aromatic  1.355  0.020  1.355
 CTI  N9   C12   aromatic  1.313  0.020  1.313
 CTI  N9   C13   single    1.476  0.020  1.476
 CTI  C10  C11   aromatic  1.410  0.020  1.410
 CTI  C10  C16   aromatic  1.399  0.020  1.399
 CTI  C11  C12   aromatic  1.400  0.020  1.400
 CTI  C11  C17   aromatic  1.409  0.020  1.409
 CTI  C14  C15   aromatic  1.407  0.020  1.407
 CTI  C14  C17   aromatic  1.387  0.020  1.387
 CTI  C14  O20   single    1.335  0.020  1.335
 CTI  C15  C16   aromatic  1.375  0.020  1.375
 CTI  C17  O18   single    1.348  0.020  1.348
 CTI  O18  C19   single    1.430  0.020  1.430
 CTI  O20  C21   single    1.419  0.020  1.419
 CTI  C22  C23   aromatic  1.401  0.020  1.401
 CTI  C22  O24   single    1.345  0.020  1.345
 CTI  C23  O26   single    1.343  0.020  1.343
 CTI  O24  C25   single    1.423  0.020  1.423
 CTI  C25  O26   single    1.423  0.020  1.423
 CTI  C1   H1    single    0.930  0.020  1.080
 CTI  C4   H4    single    0.930  0.020  1.080
 CTI  C7   H7    single    0.930  0.020  1.080
 CTI  C8   H8    single    0.930  0.020  1.080
 CTI  C12  H12   single    0.930  0.020  1.080
 CTI  C13  H13   single    0.970  0.020  1.090
 CTI  C13  H13A  single    0.970  0.020  1.090
 CTI  C13  H13B  single    0.970  0.020  1.090
 CTI  C15  H15   single    0.930  0.020  1.080
 CTI  C16  H16   single    0.930  0.020  1.080
 CTI  C19  H19   single    0.970  0.020  1.090
 CTI  C19  H19A  single    0.970  0.020  1.090
 CTI  C19  H19B  single    0.970  0.020  1.090
 CTI  C21  H21   single    0.970  0.020  1.090
 CTI  C21  H21A  single    0.970  0.020  1.090
 CTI  C21  H21B  single    0.970  0.020  1.090
 CTI  C25  H25   single    0.970  0.020  1.090
 CTI  C25  H25A  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
 CTI  H1    C1   C22   118.84  3.000
 CTI  H1    C1   C2    122.97  3.000
 CTI  C22   C1   C2    118.09  3.000
 CTI  C5    C2   C3    117.37  3.000
 CTI  C5    C2   C1    124.14  3.000
 CTI  C3    C2   C1    118.37  3.000
 CTI  C8    C3   C4    118.65  3.000
 CTI  C8    C3   C2    119.75  3.000
 CTI  C4    C3   C2    121.49  3.000
 CTI  H4    C4   C23   122.21  3.000
 CTI  H4    C4   C3    120.13  3.000
 CTI  C23   C4   C3    117.64  3.000
 CTI  N9    C5   C6    117.16  3.000
 CTI  N9    C5   C2    122.18  3.000
 CTI  C6    C5   C2    120.65  3.000
 CTI  C10   C6   C7    120.95  3.000
 CTI  C10   C6   C5    120.36  3.000
 CTI  C7    C6   C5    118.68  3.000
 CTI  H7    C7   C8    119.19  3.000
 CTI  H7    C7   C6    119.88  3.000
 CTI  C8    C7   C6    120.92  3.000
 CTI  H8    C8   C7    119.88  3.000
 CTI  H8    C8   C3    118.79  3.000
 CTI  C7    C8   C3    121.24  3.000
 CTI  C13   N9   C12   115.09  3.000
 CTI  C13   N9   C5    122.57  3.000
 CTI  C12   N9   C5    121.77  3.000
 CTI  C16   C10  C11   117.37  3.000
 CTI  C16   C10  C6    124.41  3.000
 CTI  C11   C10  C6    118.20  3.000
 CTI  C17   C11  C12   120.00  3.000
 CTI  C17   C11  C10   121.96  3.000
 CTI  C12   C11  C10   117.73  3.000
 CTI  H12   C12  C11   120.67  3.000
 CTI  H12   C12  N9    116.24  3.000
 CTI  C11   C12  N9    122.97  3.000
 CTI  H13B  C13  H13A  108.37  3.000
 CTI  H13B  C13  H13   110.66  3.000
 CTI  H13A  C13  H13   108.94  3.000
 CTI  H13B  C13  N9    109.87  3.000
 CTI  H13A  C13  N9    107.94  3.000
 CTI  H13   C13  N9    110.97  3.000
 CTI  O20   C14  C17   116.82  3.000
 CTI  O20   C14  C15   124.56  3.000
 CTI  C17   C14  C15   118.62  3.000
 CTI  H15   C15  C16   117.88  3.000
 CTI  H15   C15  C14   120.13  3.000
 CTI  C16   C15  C14   121.99  3.000
 CTI  H16   C16  C15   117.95  3.000
 CTI  H16   C16  C10   121.33  3.000
 CTI  C15   C16  C10   120.72  3.000
 CTI  O18   C17  C14   121.07  3.000
 CTI  O18   C17  C11   119.56  3.000
 CTI  C14   C17  C11   119.35  3.000
 CTI  C19   O18  C17   115.16  3.000
 CTI  H19B  C19  H19A  109.10  3.000
 CTI  H19B  C19  H19   109.09  3.000
 CTI  H19A  C19  H19   109.19  3.000
 CTI  H19B  C19  O18   106.73  3.000
 CTI  H19A  C19  O18   111.66  3.000
 CTI  H19   C19  O18   111.00  3.000
 CTI  C21   O20  C14   119.07  3.000
 CTI  H21B  C21  H21A  108.88  3.000
 CTI  H21B  C21  H21   108.76  3.000
 CTI  H21A  C21  H21   109.30  3.000
 CTI  H21B  C21  O20   106.14  3.000
 CTI  H21A  C21  O20   111.72  3.000
 CTI  H21   C21  O20   111.91  3.000
 CTI  O24   C22  C23   109.12  3.000
 CTI  O24   C22  C1    127.98  3.000
 CTI  C23   C22  C1    122.90  3.000
 CTI  O26   C23  C22   109.32  3.000
 CTI  O26   C23  C4    129.40  3.000
 CTI  C22   C23  C4    121.23  3.000
 CTI  C25   O24  C22   107.32  3.000
 CTI  H25A  C25  H25   110.78  3.000
 CTI  H25A  C25  O26   109.78  3.000
 CTI  H25   C25  O26   109.79  3.000
 CTI  H25A  C25  O24   109.79  3.000
 CTI  H25   C25  O24   109.79  3.000
 CTI  O26   C25  O24   106.83  3.000
 CTI  C25   O26  C23   107.23  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
 CTI  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 CTI  CONST_02  C8   C3   C2   C1   180.00   0.0  0
 CTI  CONST_05  C4   C23  C22  C1     0.00   0.0  0
 CTI  CONST_06  C23  C22  C1   C2     0.00   0.0  0
 CTI  CONST_07  C23  C4   C3   C2     0.00   0.0  0
 CTI  CONST_08  C7   C8   C3   C2     0.00   0.0  0
 CTI  CONST_09  C7   C6   C5   C2     0.00   0.0  0
 CTI  CONST_10  C10  C6   C5   C2   180.00   0.0  0
 CTI  CONST_11  C12  N9   C5   C2   180.00   0.0  0
 CTI  CONST_12  C22  C1   C2   C3     0.00   0.0  0
 CTI  CONST_13  C6   C5   C2   C3     0.00   0.0  0
 CTI  CONST_14  N9   C5   C2   C3   180.00   0.0  0
 CTI  CONST_15  C22  C23  C4   C3     0.00   0.0  0
 CTI  CONST_16  C6   C7   C8   C3     0.00   0.0  0
 CTI  CONST_17  C5   C2   C3   C4   180.00   0.0  0
 CTI  CONST_18  C7   C8   C3   C4   180.00   0.0  0
 CTI  CONST_19  C22  C1   C2   C5   180.00   0.0  0
 CTI  CONST_20  C8   C3   C2   C5     0.00   0.0  0
 CTI  CONST_21  C8   C7   C6   C5     0.00   0.0  0
 CTI  CONST_22  C11  C10  C6   C5     0.00   0.0  0
 CTI  CONST_23  C16  C10  C6   C5   180.00   0.0  0
 CTI  CONST_24  C11  C12  N9   C5     0.00   0.0  0
 CTI  CONST_25  C12  N9   C5   C6     0.00   0.0  0
 CTI  CONST_26  C12  C11  C10  C6     0.00   0.0  0
 CTI  CONST_27  C17  C11  C10  C6   180.00   0.0  0
 CTI  CONST_28  C15  C16  C10  C6   180.00   0.0  0
 CTI  CONST_29  N9   C5   C6   C7   180.00   0.0  0
 CTI  CONST_30  C11  C10  C6   C7   180.00   0.0  0
 CTI  CONST_31  C16  C10  C6   C7     0.00   0.0  0
 CTI  CONST_32  C23  C4   C3   C8   180.00   0.0  0
 CTI  CONST_33  C10  C6   C7   C8   180.00   0.0  0
 CTI  CONST_34  C10  C6   C5   N9     0.00   0.0  0
 CTI  CONST_35  C10  C11  C12  N9     0.00   0.0  0
 CTI  CONST_36  C17  C11  C12  N9   180.00   0.0  0
 CTI  CONST_37  C14  C17  C11  C10    0.00   0.0  0
 CTI  CONST_38  C14  C15  C16  C10    0.00   0.0  0
 CTI  CONST_39  C15  C16  C10  C11    0.00   0.0  0
 CTI  CONST_40  C15  C14  C17  C11    0.00   0.0  0
 CTI  CONST_41  C16  C10  C11  C12  180.00   0.0  0
 CTI  CONST_42  C14  C17  C11  C12  180.00   0.0  0
 CTI  CONST_43  C17  C11  C10  C16    0.00   0.0  0
 CTI  CONST_44  C17  C14  C15  C16    0.00   0.0  0
 CTI  CONST_47  O18  C17  C11  C10  180.00   0.0  0
 CTI  CONST_48  C13  N9   C12  C11  180.00   0.0  0
 CTI  CONST_49  O20  C14  C17  C11  180.00   0.0  0
 CTI  CONST_50  O18  C17  C11  C12    0.00   0.0  0
 CTI  CONST_51  O18  C17  C14  C15  180.00   0.0  0
 CTI  CONST_52  O20  C14  C15  C16  180.00   0.0  0
 CTI  CONST_53  H4   C4   C3   C2   180.00   0.0  0
 CTI  CONST_54  H8   C8   C3   C2   180.00   0.0  0
 CTI  CONST_55  H1   C1   C2   C3   180.00   0.0  0
 CTI  CONST_56  H7   C7   C8   C3   180.00   0.0  0
 CTI  CONST_57  H12  C12  N9   C5   180.00   0.0  0
 CTI  CONST_58  H16  C16  C10  C6     0.00   0.0  0
 CTI  CONST_59  H15  C15  C16  C10  180.00   0.0  0
 CTI  Var_01    O26  C25  O24  C22   -3.64  30.0  1
 CTI  Var_02    O24  C25  O26  C23    4.26  30.0  1
 CTI  Var_03    H13  C13  N9   C5    96.82  30.0  2
 CTI  Var_04    H21  C21  O20  C14  -64.39  30.0  3
 CTI  Var_05    H19  C19  O18  C17  -59.59  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
 CTI  plan-1  C1   0.020
 CTI  plan-1  C2   0.020
 CTI  plan-1  C3   0.020
 CTI  plan-1  C4   0.020
 CTI  plan-1  C5   0.020
 CTI  plan-1  C6   0.020
 CTI  plan-1  C7   0.020
 CTI  plan-1  C8   0.020
 CTI  plan-1  N9   0.020
 CTI  plan-1  C10  0.020
 CTI  plan-1  C11  0.020
 CTI  plan-1  C12  0.020
 CTI  plan-1  C13  0.020
 CTI  plan-1  C14  0.020
 CTI  plan-1  C15  0.020
 CTI  plan-1  C16  0.020
 CTI  plan-1  C17  0.020
 CTI  plan-1  O18  0.020
 CTI  plan-1  O20  0.020
 CTI  plan-1  C22  0.020
 CTI  plan-1  C23  0.020
 CTI  plan-1  O24  0.020
 CTI  plan-1  O26  0.020
 CTI  plan-1  H1   0.020
 CTI  plan-1  H4   0.020
 CTI  plan-1  H7   0.020
 CTI  plan-1  H8   0.020
 CTI  plan-1  H12  0.020
 CTI  plan-1  H15  0.020
 CTI  plan-1  H16  0.020

