# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:11:04 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: N-(3-iodobenzyl)-1,2,3,4-tetrahydroacridin-9-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1cccc(CNc2c3CCCCc3nc4ccccc24)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
 I40  I40  N-(3-iodobenzyl)-1,2,3,4-tetrahydroacridin-9-amine  ligand  42  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I40
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
 I40  C1    C  CH2   0  -0.506   3.1902  -0.3583  -4.3405
 I40  C2    C  CH2   0  -0.450   4.0566   0.2522  -3.2508
 I40  C3    C  CH2   0  -0.441   3.5954  -0.2590  -1.8969
 I40  C4    C  CH2   0  -0.497   2.1640   0.1752  -1.6048
 I40  C5    C  CR6   0   0.316  -0.1338   0.2294  -2.6188
 I40  C6    C  CR16  0  -0.345  -2.3932   0.3157  -3.6893
 I40  C7    C  CR16  0  -0.254  -3.1542   0.2732  -4.8264
 I40  C8    C  CR16  0  -0.265  -2.5456   0.0960  -6.0851
 I40  C9    C  CR16  0  -0.294  -1.1887  -0.0494  -6.1793
 I40  N1    N  N     0  -0.473   0.9518  -0.1837  -5.1607
 I40  C10   C  CR6   0   0.174   1.7178  -0.1595  -4.0976
 I40  C11   C  CR6   0  -0.010   1.2254   0.0515  -2.7805
 I40  C12   C  CR66  0   0.084  -0.9864   0.1833  -3.7571
 I40  C13   C  CR66  0   0.158  -0.3794  -0.0171  -5.0196
 I40  N2    N  NH1   0  -0.660  -0.6544   0.4656  -1.3347
 I40  I1    I  I     0   0.050   0.5517   1.4437   4.3223
 I40  C14   C  CH2   0  -0.376  -0.9206  -0.7337  -0.5390
 I40  C15   C  CR6   0   0.099  -1.3584  -0.3408   0.8442
 I40  C16   C  CR16  0  -0.251  -0.4380   0.2234   1.7265
 I40  C17   C  CR6   0  -0.204  -0.8485   0.6010   2.9935
 I40  C18   C  CR16  0  -0.239  -2.1648   0.4379   3.4073
 I40  C19   C  CR16  0  -0.232  -3.0764  -0.1176   2.5221
 I40  C20   C  CR16  0  -0.306  -2.6769  -0.5027   1.2485
 I40  H12   H  HCH2  0   0.250   3.3859  -1.4357  -4.3923
 I40  H11   H  HCH2  0   0.252   3.4377   0.0442  -5.3238
 I40  H22   H  HCH2  0   0.241   5.1043   0.0015  -3.4257
 I40  H21   H  HCH2  0   0.225   3.9832   1.3439  -3.2816
 I40  H32   H  HCH2  0   0.224   3.6641  -1.3512  -1.8835
 I40  H31   H  HCH2  0   0.240   4.2463   0.1022  -1.0986
 I40  H42   H  HCH2  0   0.247   2.1587   1.2220  -1.2826
 I40  H41   H  HCH2  0   0.250   1.7917  -0.3874  -0.7474
 I40  H6    H  HCR6  0   0.243  -2.8873   0.4474  -2.7352
 I40  H7    H  HCR6  0   0.261  -4.2295   0.3717  -4.7593
 I40  H8    H  HCR6  0   0.260  -3.1591   0.0694  -6.9762
 I40  H9    H  HCR6  0   0.256  -0.7063  -0.1956  -7.1376
 I40  H2N1  H  HNH1  0   0.372  -1.4880   1.0380  -1.3734
 I40  H142  H  HCH2  0   0.266  -0.0053  -1.3255  -0.4876
 I40  H141  H  HCH2  0   0.252  -1.6808  -1.3778  -0.9986
 I40  H16   H  HCR6  0   0.272   0.5902   0.3528   1.4128
 I40  H18   H  HCR6  0   0.280  -2.4826   0.7367   4.3967
 I40  H19   H  HCR6  0   0.270  -4.1056  -0.2474   2.8300
 I40  H20   H  HCR6  0   0.261  -3.3987  -0.9327   0.5646

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
 I40  C1   C2    single    1.520  0.020  1.520
 I40  C1   C10   single    1.505  0.020  1.505
 I40  C1   H12   single    0.970  0.020  1.090
 I40  C1   H11   single    0.970  0.020  1.090
 I40  C2   C3    single    1.519  0.020  1.519
 I40  C2   H22   single    0.970  0.020  1.090
 I40  C2   H21   single    0.970  0.020  1.090
 I40  C3   C4    single    1.524  0.020  1.524
 I40  C3   H32   single    0.970  0.020  1.090
 I40  C3   H31   single    0.970  0.020  1.090
 I40  C4   C11   single    1.510  0.020  1.510
 I40  C4   H42   single    0.970  0.020  1.090
 I40  C4   H41   single    0.970  0.020  1.090
 I40  C5   C11   aromatic  1.380  0.020  1.380
 I40  C5   C12   aromatic  1.423  0.020  1.423
 I40  C5   N2    single    1.406  0.020  1.406
 I40  C6   C7    aromatic  1.369  0.020  1.369
 I40  C6   C12   aromatic  1.415  0.020  1.415
 I40  C6   H6    single    0.930  0.020  1.080
 I40  C7   C8    aromatic  1.409  0.020  1.409
 I40  C7   H7    single    0.930  0.020  1.080
 I40  C8   C9    aromatic  1.368  0.020  1.368
 I40  C8   H8    single    0.930  0.020  1.080
 I40  C9   C13   aromatic  1.415  0.020  1.415
 I40  C9   H9    single    0.930  0.020  1.080
 I40  N1   C10   aromatic  1.311  0.020  1.311
 I40  N1   C13   aromatic  1.349  0.020  1.349
 I40  C10  C11   aromatic  1.422  0.020  1.422
 I40  C12  C13   aromatic  1.415  0.020  1.415
 I40  N2   C14   single    1.464  0.020  1.464
 I40  N2   H2N1  single    0.890  0.020  1.040
 I40  I1   C17   single    2.106  0.020  2.106
 I40  C14  C15   single    1.503  0.020  1.503
 I40  C14  H142  single    0.970  0.020  1.090
 I40  C14  H141  single    0.970  0.020  1.090
 I40  C15  C16   aromatic  1.394  0.020  1.394
 I40  C15  C20   aromatic  1.389  0.020  1.389
 I40  C16  C17   aromatic  1.384  0.020  1.384
 I40  C16  H16   single    0.930  0.020  1.080
 I40  C17  C18   aromatic  1.389  0.020  1.389
 I40  C18  C19   aromatic  1.387  0.020  1.387
 I40  C18  H18   single    0.930  0.020  1.080
 I40  C19  C20   aromatic  1.389  0.020  1.389
 I40  C19  H19   single    0.930  0.020  1.080
 I40  C20  H20   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
 I40  H11   C1   H12   106.23  3.000
 I40  H11   C1   C10   108.58  3.000
 I40  H12   C1   C10   108.18  3.000
 I40  H11   C1   C2    111.63  3.000
 I40  H12   C1   C2    109.07  3.000
 I40  C10   C1   C2    112.88  3.000
 I40  H21   C2   H22   106.79  3.000
 I40  H21   C2   C3    109.90  3.000
 I40  H22   C2   C3    110.92  3.000
 I40  H21   C2   C1    110.00  3.000
 I40  H22   C2   C1    109.88  3.000
 I40  C3    C2   C1    109.32  3.000
 I40  H31   C3   H32   106.49  3.000
 I40  H31   C3   C4    109.00  3.000
 I40  H32   C3   C4    109.93  3.000
 I40  H31   C3   C2    111.07  3.000
 I40  H32   C3   C2    109.13  3.000
 I40  C4    C3   C2    111.11  3.000
 I40  H41   C4   H42   105.07  3.000
 I40  H41   C4   C11   110.96  3.000
 I40  H42   C4   C11   107.73  3.000
 I40  H41   C4   C3    108.92  3.000
 I40  H42   C4   C3    109.46  3.000
 I40  C11   C4   C3    114.29  3.000
 I40  N2    C5   C12   120.95  3.000
 I40  N2    C5   C11   119.57  3.000
 I40  C12   C5   C11   119.48  3.000
 I40  H6    C6   C12   120.50  3.000
 I40  H6    C6   C7    118.82  3.000
 I40  C12   C6   C7    120.67  3.000
 I40  H7    C7   C8    119.74  3.000
 I40  H7    C7   C6    119.88  3.000
 I40  C8    C7   C6    120.38  3.000
 I40  H8    C8   C9    120.20  3.000
 I40  H8    C8   C7    119.58  3.000
 I40  C9    C8   C7    120.22  3.000
 I40  H9    C9   C13   118.28  3.000
 I40  H9    C9   C8    121.15  3.000
 I40  C13   C9   C8    120.57  3.000
 I40  C13   N1   C10   119.32  3.000
 I40  C11   C10  N1    123.49  3.000
 I40  C11   C10  C1    120.51  3.000
 I40  N1    C10  C1    115.99  3.000
 I40  C10   C11  C5    117.95  3.000
 I40  C10   C11  C4    121.22  3.000
 I40  C5    C11  C4    120.69  3.000
 I40  C13   C12  C6    118.86  3.000
 I40  C13   C12  C5    117.47  3.000
 I40  C6    C12  C5    123.68  3.000
 I40  C12   C13  N1    122.28  3.000
 I40  C12   C13  C9    119.29  3.000
 I40  N1    C13  C9    118.43  3.000
 I40  H2N1  N2   C14   109.54  3.000
 I40  H2N1  N2   C5    111.42  3.000
 I40  C14   N2   C5    115.24  3.000
 I40  H141  C14  H142  106.41  3.000
 I40  H141  C14  C15   109.70  3.000
 I40  H142  C14  C15   110.04  3.000
 I40  H141  C14  N2    112.29  3.000
 I40  H142  C14  N2    108.51  3.000
 I40  C15   C14  N2    109.82  3.000
 I40  C20   C15  C16   119.33  3.000
 I40  C20   C15  C14   120.93  3.000
 I40  C16   C15  C14   119.72  3.000
 I40  H16   C16  C17   120.94  3.000
 I40  H16   C16  C15   119.47  3.000
 I40  C17   C16  C15   119.59  3.000
 I40  C18   C17  C16   121.43  3.000
 I40  C18   C17  I1    119.26  3.000
 I40  C16   C17  I1    119.30  3.000
 I40  H18   C18  C19   120.10  3.000
 I40  H18   C18  C17   121.24  3.000
 I40  C19   C18  C17   118.66  3.000
 I40  H19   C19  C20   120.07  3.000
 I40  H19   C19  C18   119.45  3.000
 I40  C20   C19  C18   120.48  3.000
 I40  H20   C20  C19   119.82  3.000
 I40  H20   C20  C15   119.68  3.000
 I40  C19   C20  C15   120.51  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
 I40  CONST_01  N1   C10  C11  C5     0.00   0.0  0
 I40  CONST_02  C7   C6   C12  C5   180.00   0.0  0
 I40  CONST_03  C9   C13  C12  C5   180.00   0.0  0
 I40  CONST_04  N1   C13  C12  C5     0.00   0.0  0
 I40  CONST_05  C9   C8   C7   C6     0.00   0.0  0
 I40  CONST_06  C11  C5   C12  C6   180.00   0.0  0
 I40  CONST_07  C9   C13  C12  C6     0.00   0.0  0
 I40  CONST_08  N1   C13  C12  C6   180.00   0.0  0
 I40  CONST_09  C13  C12  C6   C7     0.00   0.0  0
 I40  CONST_10  C13  C9   C8   C7     0.00   0.0  0
 I40  CONST_11  C12  C6   C7   C8     0.00   0.0  0
 I40  CONST_12  N1   C13  C9   C8   180.00   0.0  0
 I40  CONST_13  C12  C13  C9   C8     0.00   0.0  0
 I40  CONST_14  C10  N1   C13  C9   180.00   0.0  0
 I40  CONST_15  C12  C13  N1   C10    0.00   0.0  0
 I40  CONST_16  C12  C5   C11  C10    0.00   0.0  0
 I40  CONST_17  C13  C12  C5   C11    0.00   0.0  0
 I40  CONST_18  C13  N1   C10  C11    0.00   0.0  0
 I40  CONST_19  C18  C17  C16  C15    0.00   0.0  0
 I40  CONST_20  C18  C19  C20  C15    0.00   0.0  0
 I40  CONST_21  C19  C20  C15  C16    0.00   0.0  0
 I40  CONST_22  C19  C18  C17  C16    0.00   0.0  0
 I40  CONST_23  C20  C15  C16  C17    0.00   0.0  0
 I40  CONST_24  C20  C19  C18  C17    0.00   0.0  0
 I40  CONST_25  N2   C5   C11  C4     0.00   0.0  0
 I40  CONST_26  N2   C5   C12  C6     0.00   0.0  0
 I40  CONST_27  N2   C5   C11  C10  180.00   0.0  0
 I40  CONST_28  N2   C5   C12  C13  180.00   0.0  0
 I40  CONST_29  C15  C16  C17  I1   180.00   0.0  0
 I40  CONST_30  C19  C18  C17  I1   180.00   0.0  0
 I40  CONST_31  C17  C16  C15  C14  180.00   0.0  0
 I40  CONST_32  C19  C20  C15  C14  180.00   0.0  0
 I40  CONST_33  H6   C6   C12  C5     0.00   0.0  0
 I40  CONST_34  H8   C8   C7   C6   180.00   0.0  0
 I40  CONST_35  H9   C9   C8   C7   180.00   0.0  0
 I40  CONST_36  H7   C7   C8   C9   180.00   0.0  0
 I40  CONST_37  H19  C19  C20  C15  180.00   0.0  0
 I40  CONST_38  H20  C20  C15  C16  180.00   0.0  0
 I40  CONST_39  H18  C18  C17  C16  180.00   0.0  0
 I40  CONST_40  H16  C16  C17  C18  180.00   0.0  0
 I40  Var_01    C4   C3   C2   C1   -62.79  30.0  1
 I40  Var_02    N1   C10  C1   C2   155.18  30.0  1
 I40  Var_03    C11  C4   C3   C2    42.59  30.0  1
 I40  Var_04    C10  C1   C2   C3    52.86  30.0  1
 I40  Var_05    C5   C11  C4   C3   170.96  30.0  1
 I40  Var_06    C15  C14  N2   C5   175.15  30.0  3
 I40  Var_07    C16  C15  C14  N2   -70.27  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
 I40  plan-1  I1    0.020
 I40  plan-1  C14   0.020
 I40  plan-1  C15   0.020
 I40  plan-1  C16   0.020
 I40  plan-1  C17   0.020
 I40  plan-1  C18   0.020
 I40  plan-1  C19   0.020
 I40  plan-1  C20   0.020
 I40  plan-1  H16   0.020
 I40  plan-1  H18   0.020
 I40  plan-1  H19   0.020
 I40  plan-1  H20   0.020
 I40  plan-2  C1    0.020
 I40  plan-2  C4    0.020
 I40  plan-2  C5    0.020
 I40  plan-2  C6    0.020
 I40  plan-2  C7    0.020
 I40  plan-2  C8    0.020
 I40  plan-2  C9    0.020
 I40  plan-2  N1    0.020
 I40  plan-2  C10   0.020
 I40  plan-2  C11   0.020
 I40  plan-2  C12   0.020
 I40  plan-2  C13   0.020
 I40  plan-2  N2    0.020
 I40  plan-2  H6    0.020
 I40  plan-2  H7    0.020
 I40  plan-2  H8    0.020
 I40  plan-2  H9    0.020
 I40  plan-3  C5    0.020
 I40  plan-3  N2    0.020
 I40  plan-3  C14   0.020
 I40  plan-3  H2N1  0.020

