# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 14:35:40 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(4-iodophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(I)cc1
#
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
 ZXI  ZXI  1-(4-iodophenyl)methanamine  ligand  17  9  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZXI
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
 ZXI  C1   C  CH2   0  -0.327   4.3359   0.2917  -0.2303
 ZXI  C2   C  CR6   0   0.080   2.8333   0.1651  -0.1936
 ZXI  C3   C  CR16  0  -0.289   2.2018  -1.0227   0.1585
 ZXI  C4   C  CR16  0  -0.208   0.8159  -1.1269   0.1602
 ZXI  C5   C  CR6   0  -0.236   0.0524  -0.0276  -0.1992
 ZXI  C6   C  CR16  0  -0.212   0.6560   1.1709  -0.5536
 ZXI  C7   C  CR16  0  -0.289   2.0402   1.2559  -0.5428
 ZXI  I14  I  I     0   0.040  -2.0483  -0.1725  -0.1979
 ZXI  N15  N  NH2   0  -0.797   5.0029  -0.7328   0.5488
 ZXI  H1   H  HCH2  0   0.248   4.6600   0.1867  -1.2702
 ZXI  H2   H  HCH2  0   0.219   4.6018   1.3172   0.0598
 ZXI  H3   H  HCR6  0   0.260   2.7954  -1.8818   0.4409
 ZXI  H4   H  HCR6  0   0.275   0.3521  -2.0624   0.4425
 ZXI  H5   H  HCR6  0   0.276   0.0686   2.0358  -0.8310
 ZXI  H6   H  HCR6  0   0.258   2.5068   2.1962  -0.8129
 ZXI  H7   H  HNH2  0   0.358   5.9993  -0.6793   0.3839
 ZXI  H8   H  HNH2  0   0.346   4.8724  -0.5513   1.5362

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
 ZXI  C4   C3  aromatic  1.390  0.020  1.390
 ZXI  C4   C5  aromatic  1.386  0.020  1.386
 ZXI  C3   C2  aromatic  1.391  0.020  1.391
 ZXI  I14  C5  single    2.106  0.020  2.106
 ZXI  N15  C1  single    1.450  0.020  1.450
 ZXI  C5   C6  aromatic  1.388  0.020  1.388
 ZXI  C2   C1  single    1.508  0.020  1.508
 ZXI  C2   C7  aromatic  1.393  0.020  1.393
 ZXI  C6   C7  aromatic  1.387  0.020  1.387
 ZXI  C1   H1  single    0.970  0.020  1.090
 ZXI  C1   H2  single    0.970  0.020  1.090
 ZXI  C3   H3  single    0.930  0.020  1.080
 ZXI  C4   H4  single    0.930  0.020  1.080
 ZXI  C6   H5  single    0.930  0.020  1.080
 ZXI  C7   H6  single    0.930  0.020  1.080
 ZXI  N15  H7  single    0.890  0.020  1.040
 ZXI  N15  H8  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
 ZXI  H2   C1   H1   105.60  3.000
 ZXI  H2   C1   N15  113.98  3.000
 ZXI  H1   C1   N15  107.86  3.000
 ZXI  H2   C1   C2   108.25  3.000
 ZXI  H1   C1   C2   108.07  3.000
 ZXI  N15  C1   C2   112.71  3.000
 ZXI  C7   C2   C3   118.28  3.000
 ZXI  C7   C2   C1   119.69  3.000
 ZXI  C3   C2   C1   122.03  3.000
 ZXI  H3   C3   C4   119.17  3.000
 ZXI  H3   C3   C2   119.69  3.000
 ZXI  C4   C3   C2   121.15  3.000
 ZXI  H4   C4   C5   121.17  3.000
 ZXI  H4   C4   C3   119.52  3.000
 ZXI  C5   C4   C3   119.32  3.000
 ZXI  I14  C5   C6   119.57  3.000
 ZXI  C6   C5   C4   120.77  3.000
 ZXI  I14  C5   C4   119.66  3.000
 ZXI  H5   C6   C7   119.68  3.000
 ZXI  H5   C6   C5   121.31  3.000
 ZXI  C7   C6   C5   119.01  3.000
 ZXI  H6   C7   C6   118.74  3.000
 ZXI  H6   C7   C2   119.78  3.000
 ZXI  C6   C7   C2   121.48  3.000
 ZXI  H8   N15  H7   106.06  3.000
 ZXI  H8   N15  C1   109.77  3.000
 ZXI  H7   N15  C1   109.17  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
 ZXI  CONST_01  C5   C4   C3  C2    0.00   0.0  0
 ZXI  CONST_02  C5   C6   C7  C2    0.00   0.0  0
 ZXI  CONST_03  C6   C5   C4  C3    0.00   0.0  0
 ZXI  CONST_04  C6   C7   C2  C3    0.00   0.0  0
 ZXI  CONST_05  C7   C2   C3  C4    0.00   0.0  0
 ZXI  CONST_06  C7   C6   C5  C4    0.00   0.0  0
 ZXI  CONST_07  C4   C3   C2  C1  180.00   0.0  0
 ZXI  CONST_08  C6   C7   C2  C1  180.00   0.0  0
 ZXI  CONST_09  I14  C5   C4  C3  180.00   0.0  0
 ZXI  CONST_10  I14  C5   C6  C7  180.00   0.0  0
 ZXI  CONST_11  H4   C4   C3  C2  180.00   0.0  0
 ZXI  CONST_12  H5   C6   C7  C2  180.00   0.0  0
 ZXI  CONST_13  H6   C7   C2  C3  180.00   0.0  0
 ZXI  CONST_14  H3   C3   C4  C5  180.00   0.0  0
 ZXI  Var_01    N15  C1   C2  C3  -19.90  30.0  2
 ZXI  Var_02    H7   N15  C1  C2  172.10  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
 ZXI  plan-1  C1   0.020
 ZXI  plan-1  C2   0.020
 ZXI  plan-1  C3   0.020
 ZXI  plan-1  C4   0.020
 ZXI  plan-1  C5   0.020
 ZXI  plan-1  C6   0.020
 ZXI  plan-1  C7   0.020
 ZXI  plan-1  I14  0.020
 ZXI  plan-1  H3   0.020
 ZXI  plan-1  H4   0.020
 ZXI  plan-1  H5   0.020
 ZXI  plan-1  H6   0.020

