# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 23:40:14 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 7-iodo-1,2,3,4-tetrahydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1ccc2CCNCc2c1
#
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
 IDI  IDI  7-iodo-1,2,3,4-tetrahydroisoquinoline  ligand  21  11  .  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_IDI
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
 IDI  I     I  I     0   0.039  -0.1889  -0.0039  -2.3906
 IDI  C4    C  CR16  0  -0.290   1.8525  -0.0566   1.4386
 IDI  C5    C  CR16  0  -0.231   1.5820  -0.0523   0.0799
 IDI  C6    C  CR6   0  -0.227   0.2572  -0.0095  -0.3320
 IDI  C7    C  CR16  0  -0.255  -0.7747   0.0260   0.5886
 IDI  C8    C  CR6   0   0.053  -0.4914   0.0173   1.9534
 IDI  C9    C  CR6   0   0.076   0.8332  -0.0208   2.3883
 IDI  C1    C  CH2   0  -0.334  -1.6272   0.0842   2.9415
 IDI  C2    C  CH2   0  -0.313  -0.0379   0.3873   4.6981
 IDI  C3    C  CH2   0  -0.484   1.1576  -0.0316   3.8585
 IDI  N1    N  NH1   0  -0.602  -1.2012  -0.3571   4.2521
 IDI  HC51  H  HCR6  0   0.275   2.3942  -0.0794  -0.6335
 IDI  HC71  H  HCR6  0   0.269  -1.8078   0.0562   0.2631
 IDI  HC11  H  HCH2  0   0.251  -2.4483  -0.5490   2.5970
 IDI  HC12  H  HCH2  0   0.221  -2.0137   1.1168   2.9446
 IDI  HC21  H  HCH2  0   0.242   0.1488   0.1631   5.7488
 IDI  HC22  H  HCH2  0   0.200  -0.1788   1.4773   4.6205
 IDI  HC31  H  HCH2  0   0.249   1.4700  -1.0392   4.1484
 IDI  HC32  H  HCH2  0   0.246   2.0064   0.6263   4.0579
 IDI  HN11  H  HNH1  0   0.361  -1.9625  -0.2347   4.9059
 IDI  HC41  H  HCR6  0   0.257   2.8852  -0.0848   1.7669

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
 IDI  I   C6    single    2.106  0.020  2.106
 IDI  C4  C5    aromatic  1.385  0.020  1.385
 IDI  C4  C9    aromatic  1.394  0.020  1.394
 IDI  C4  HC41  single    0.930  0.020  1.080
 IDI  C5  C6    aromatic  1.388  0.020  1.388
 IDI  C5  HC51  single    0.930  0.020  1.080
 IDI  C6  C7    aromatic  1.383  0.020  1.383
 IDI  C7  C8    aromatic  1.394  0.020  1.394
 IDI  C7  HC71  single    0.930  0.020  1.080
 IDI  C8  C9    aromatic  1.395  0.020  1.395
 IDI  C8  C1    single    1.507  0.020  1.507
 IDI  C9  C3    single    1.506  0.020  1.506
 IDI  C1  N1    single    1.447  0.020  1.447
 IDI  C1  HC11  single    0.970  0.020  1.090
 IDI  C1  HC12  single    0.970  0.020  1.090
 IDI  C2  C3    single    1.520  0.020  1.520
 IDI  C2  N1    single    1.451  0.020  1.451
 IDI  C2  HC21  single    0.970  0.020  1.090
 IDI  C2  HC22  single    0.970  0.020  1.090
 IDI  C3  HC31  single    0.970  0.020  1.090
 IDI  C3  HC32  single    0.970  0.020  1.090
 IDI  N1  HN11  single    0.890  0.020  1.040

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
 IDI  HC41  C4  C9    119.41  3.000
 IDI  HC41  C4  C5    118.89  3.000
 IDI  C9    C4  C5    121.70  3.000
 IDI  HC51  C5  C6    121.46  3.000
 IDI  HC51  C5  C4    120.02  3.000
 IDI  C6    C5  C4    118.52  3.000
 IDI  C7    C6  C5    121.01  3.000
 IDI  C7    C6  I     119.50  3.000
 IDI  C5    C6  I     119.49  3.000
 IDI  HC71  C7  C8    119.21  3.000
 IDI  HC71  C7  C6    120.79  3.000
 IDI  C8    C7  C6    119.99  3.000
 IDI  C1    C8  C9    120.84  3.000
 IDI  C1    C8  C7    119.25  3.000
 IDI  C9    C8  C7    119.90  3.000
 IDI  C3    C9  C8    120.62  3.000
 IDI  C3    C9  C4    120.51  3.000
 IDI  C8    C9  C4    118.87  3.000
 IDI  HC12  C1  HC11  106.27  3.000
 IDI  HC12  C1  N1    112.72  3.000
 IDI  HC11  C1  N1    109.28  3.000
 IDI  HC12  C1  C8    107.92  3.000
 IDI  HC11  C1  C8    109.51  3.000
 IDI  N1    C1  C8    111.01  3.000
 IDI  HC22  C2  HC21  107.04  3.000
 IDI  HC22  C2  N1    112.54  3.000
 IDI  HC21  C2  N1    109.14  3.000
 IDI  HC22  C2  C3    109.54  3.000
 IDI  HC21  C2  C3    109.94  3.000
 IDI  N1    C2  C3    108.62  3.000
 IDI  HC32  C3  HC31  106.52  3.000
 IDI  HC32  C3  C2    110.15  3.000
 IDI  HC31  C3  C2    109.39  3.000
 IDI  HC32  C3  C9    109.97  3.000
 IDI  HC31  C3  C9    109.08  3.000
 IDI  C2    C3  C9    111.59  3.000
 IDI  HN11  N1  C2    110.04  3.000
 IDI  HN11  N1  C1    109.10  3.000
 IDI  C2    N1  C1    110.97  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
 IDI  CONST_01  C7    C6  C5  C4    0.00   0.0  0
 IDI  CONST_02  C7    C8  C9  C4    0.00   0.0  0
 IDI  CONST_03  C8    C9  C4  C5    0.00   0.0  0
 IDI  CONST_04  C8    C7  C6  C5    0.00   0.0  0
 IDI  CONST_05  C9    C4  C5  C6    0.00   0.0  0
 IDI  CONST_06  C9    C8  C7  C6    0.00   0.0  0
 IDI  CONST_07  C4    C5  C6  I   180.00   0.0  0
 IDI  CONST_08  C8    C7  C6  I   180.00   0.0  0
 IDI  CONST_09  HC71  C7  C6  C5  180.00   0.0  0
 IDI  CONST_10  HC41  C4  C5  C6  180.00   0.0  0
 IDI  CONST_11  HC51  C5  C6  C7  180.00   0.0  0
 IDI  Var_01    C2    C3  C9  C4  164.53  30.0  1
 IDI  Var_02    N1    C1  C8  C7  161.71  30.0  1
 IDI  Var_03    C2    N1  C1  C8   54.34  30.0  1
 IDI  Var_04    N1    C2  C3  C9   48.26  30.0  1
 IDI  Var_05    C3    C2  N1  C1  -70.25  30.0  1

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
 IDI  plan-1  I     0.020
 IDI  plan-1  C4    0.020
 IDI  plan-1  C5    0.020
 IDI  plan-1  C6    0.020
 IDI  plan-1  C7    0.020
 IDI  plan-1  C8    0.020
 IDI  plan-1  C9    0.020
 IDI  plan-1  C1    0.020
 IDI  plan-1  C3    0.020
 IDI  plan-1  HC51  0.020
 IDI  plan-1  HC71  0.020
 IDI  plan-1  HC41  0.020

