# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 09:09:38 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-iodo-N-methyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccccc1I
#
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
 N1M  N1M  2-iodo-N-methyl-benzamide  ligand  19  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_N1M
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
 N1M  I    I  I     0   0.067  -1.5148   0.3426  -0.5917
 N1M  N    N  NH1   0  -0.607   2.6195   1.4660  -0.2841
 N1M  O    O  O     0  -0.472   0.9759   1.6208   1.2531
 N1M  C1   C  CR6   0  -0.256   0.0779  -0.9663  -0.1556
 N1M  C2   C  CR6   0   0.015   1.3338  -0.4877   0.2088
 N1M  C3   C  CR16  0  -0.255   2.3562  -1.4079   0.4337
 N1M  C4   C  CR16  0  -0.242   2.1316  -2.7702   0.3098
 N1M  C5   C  CR16  0  -0.245   0.8756  -3.2285  -0.0556
 N1M  C6   C  CR16  0  -0.223  -0.1526  -2.3273  -0.2982
 N1M  C7   C  C     0   0.476   1.6129   0.9680   0.4410
 N1M  C8   C  CH3   0  -0.516   3.0593   2.8362  -0.1570
 N1M  HN   H  HNH1  0   0.414   3.0614   0.8823  -0.9747
 N1M  H3   H  HCR6  0   0.276   3.3355  -1.0514   0.7271
 N1M  H4   H  HCR6  0   0.271   2.9350  -3.4687   0.5003
 N1M  H5   H  HCR6  0   0.274   0.6866  -4.2887  -0.1578
 N1M  H6   H  HCR6  0   0.283  -1.1244  -2.6948  -0.5981
 N1M  H8   H  HCH3  0   0.243   3.3826   3.0577   0.8600
 N1M  H8A  H  HCH3  0   0.255   3.8999   2.9897  -0.8269
 N1M  H8B  H  HCH3  0   0.242   2.2698   3.5384  -0.4274

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
 N1M  I   C1   single    2.107  0.020  2.107
 N1M  N   C7   single    1.337  0.020  1.337
 N1M  N   C8   single    1.445  0.020  1.445
 N1M  O   C7   double    1.221  0.020  1.221
 N1M  C1  C2   aromatic  1.393  0.020  1.393
 N1M  C1  C6   aromatic  1.388  0.020  1.388
 N1M  C2  C3   aromatic  1.394  0.020  1.394
 N1M  C2  C7   single    1.500  0.020  1.500
 N1M  C3  C4   aromatic  1.386  0.020  1.386
 N1M  C4  C5   aromatic  1.386  0.020  1.386
 N1M  C5  C6   aromatic  1.389  0.020  1.389
 N1M  N   HN   single    0.860  0.020  1.020
 N1M  C3  H3   single    0.930  0.020  1.080
 N1M  C4  H4   single    0.930  0.020  1.080
 N1M  C5  H5   single    0.930  0.020  1.080
 N1M  C6  H6   single    0.930  0.020  1.080
 N1M  C8  H8   single    0.970  0.020  1.090
 N1M  C8  H8A  single    0.970  0.020  1.090
 N1M  C8  H8B  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
 N1M  HN   N   C8   118.48  3.000
 N1M  HN   N   C7   119.12  3.000
 N1M  C8   N   C7   122.33  3.000
 N1M  C6   C1  C2   120.92  3.000
 N1M  C6   C1  I    117.54  3.000
 N1M  C2   C1  I    121.49  3.000
 N1M  C7   C2  C3   118.63  3.000
 N1M  C7   C2  C1   122.80  3.000
 N1M  C3   C2  C1   118.48  3.000
 N1M  H3   C3  C4   119.63  3.000
 N1M  H3   C3  C2   119.32  3.000
 N1M  C4   C3  C2   121.04  3.000
 N1M  H4   C4  C5   120.40  3.000
 N1M  H4   C4  C3   119.91  3.000
 N1M  C5   C4  C3   119.69  3.000
 N1M  H5   C5  C6   119.35  3.000
 N1M  H5   C5  C4   120.48  3.000
 N1M  C6   C5  C4   120.17  3.000
 N1M  H6   C6  C5   119.56  3.000
 N1M  H6   C6  C1   120.74  3.000
 N1M  C5   C6  C1   119.70  3.000
 N1M  C2   C7  O    121.64  3.000
 N1M  C2   C7  N    114.69  3.000
 N1M  O    C7  N    123.66  3.000
 N1M  H8B  C8  H8A  108.45  3.000
 N1M  H8B  C8  H8   108.37  3.000
 N1M  H8A  C8  H8   108.50  3.000
 N1M  H8B  C8  N    111.63  3.000
 N1M  H8A  C8  N    108.39  3.000
 N1M  H8   C8  N    111.42  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
 N1M  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 N1M  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 N1M  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 N1M  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 N1M  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 N1M  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 N1M  CONST_07  C3  C2  C1  I    180.00   0.0  0
 N1M  CONST_08  C5  C6  C1  I    180.00   0.0  0
 N1M  CONST_09  C7  C2  C3  C4   180.00   0.0  0
 N1M  CONST_10  C7  C2  C1  C6   180.00   0.0  0
 N1M  CONST_11  H3  C3  C2  C1   180.00   0.0  0
 N1M  CONST_12  H5  C5  C6  C1   180.00   0.0  0
 N1M  CONST_13  H6  C6  C1  C2   180.00   0.0  0
 N1M  CONST_14  H4  C4  C3  C2   180.00   0.0  0
 N1M  CONST_15  C8  N   C7  C2   180.00   0.0  0
 N1M  CONST_16  HN  N   C7  C2     0.00   0.0  0
 N1M  CONST_17  C8  N   C7  O      0.00   0.0  0
 N1M  Var_01    C1  C2  C7  N   -125.09  30.0  2
 N1M  Var_02    H8  C8  N   C7    59.24  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
 N1M  plan-1  I   0.020
 N1M  plan-1  C1  0.020
 N1M  plan-1  C2  0.020
 N1M  plan-1  C3  0.020
 N1M  plan-1  C4  0.020
 N1M  plan-1  C5  0.020
 N1M  plan-1  C6  0.020
 N1M  plan-1  C7  0.020
 N1M  plan-1  H3  0.020
 N1M  plan-1  H4  0.020
 N1M  plan-1  H5  0.020
 N1M  plan-1  H6  0.020
 N1M  plan-2  N   0.020
 N1M  plan-2  O   0.020
 N1M  plan-2  C2  0.020
 N1M  plan-2  C7  0.020
 N1M  plan-2  C8  0.020
 N1M  plan-2  HN  0.020

