# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 09:59:35 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: N-(naphthalen-2-yl)methanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=Nc1ccc2ccccc2c1
#
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
 N2I  N2I  N-(naphthalen-2-yl)methanimine  ligand  21  12  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N2I
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
 N2I  C1B  C  C2    0  -0.296   3.9711   0.1765   0.4012
 N2I  N1B  N  N     0  -0.365   3.0110   0.7666  -0.1724
 N2I  C2   C  CR6   0   0.244   1.7211   0.2193  -0.1286
 N2I  C3   C  CR16  0  -0.295   1.4767  -1.1784  -0.1351
 N2I  C4   C  CR16  0  -0.304   0.1991  -1.6592  -0.0968
 N2I  C4A  C  CR66  0   0.101  -0.9100  -0.7824  -0.0415
 N2I  C8A  C  CR66  0   0.134  -0.6707   0.6165  -0.0467
 N2I  C1   C  CR16  0  -0.376   0.6581   1.0889  -0.1065
 N2I  C5   C  CR16  0  -0.307  -2.2417  -1.2550   0.0063
 N2I  C6   C  CR16  0  -0.259  -3.2911  -0.3777   0.0517
 N2I  C7   C  CR16  0  -0.256  -3.0543   1.0138   0.0480
 N2I  C8   C  CR16  0  -0.314  -1.7762   1.4993  -0.0011
 N2I  H1   H  H     0   0.229   3.8755  -0.7453   0.9779
 N2I  H2   H  H     0   0.249   4.9646   0.6078   0.3332
 N2I  H3   H  HCR6  0   0.270   2.3065  -1.8706  -0.1988
 N2I  H4   H  HCR6  0   0.260   0.0247  -2.7283  -0.1160
 N2I  H5   H  HCR6  0   0.256   0.8420   2.1567  -0.1258
 N2I  H6   H  HCR6  0   0.256  -2.4178  -2.3240   0.0078
 N2I  H7   H  HCR6  0   0.259  -4.3078  -0.7467   0.0908
 N2I  H8   H  HCR6  0   0.260  -3.8916   1.6983   0.0833
 N2I  H9   H  HCR6  0   0.256  -1.5967   2.5677  -0.0049

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
 N2I  C6   C7   aromatic  1.411  0.020  1.411
 N2I  C6   C5   aromatic  1.369  0.020  1.369
 N2I  C7   C8   aromatic  1.368  0.020  1.368
 N2I  C5   C4A  aromatic  1.414  0.020  1.414
 N2I  C8   C8A  aromatic  1.416  0.020  1.416
 N2I  C4A  C8A  aromatic  1.419  0.020  1.419
 N2I  C4A  C4   aromatic  1.415  0.020  1.415
 N2I  C8A  C1   aromatic  1.412  0.020  1.412
 N2I  C4   C3   aromatic  1.366  0.020  1.366
 N2I  C1   C2   aromatic  1.374  0.020  1.374
 N2I  C3   C2   aromatic  1.419  0.020  1.419
 N2I  C2   N1B  single    1.402  0.020  1.402
 N2I  N1B  C1B  double    1.264  0.020  1.264
 N2I  C1B  H1   single    0.930  0.020  1.080
 N2I  C1B  H2   single    0.930  0.020  1.080
 N2I  C3   H3   single    0.930  0.020  1.080
 N2I  C4   H4   single    0.930  0.020  1.080
 N2I  C1   H5   single    0.930  0.020  1.080
 N2I  C5   H6   single    0.930  0.020  1.080
 N2I  C6   H7   single    0.930  0.020  1.080
 N2I  C7   H8   single    0.930  0.020  1.080
 N2I  C8   H9   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
 N2I  H2   C1B  H1   116.67  3.000
 N2I  H2   C1B  N1B  118.77  3.000
 N2I  H1   C1B  N1B  124.56  3.000
 N2I  C2   N1B  C1B  120.15  3.000
 N2I  C1   C2   C3   119.37  3.000
 N2I  C3   C2   N1B  122.88  3.000
 N2I  C1   C2   N1B  117.74  3.000
 N2I  H3   C3   C4   119.58  3.000
 N2I  H3   C3   C2   119.87  3.000
 N2I  C4   C3   C2   120.52  3.000
 N2I  H4   C4   C4A  119.08  3.000
 N2I  H4   C4   C3   119.84  3.000
 N2I  C4A  C4   C3   121.08  3.000
 N2I  C5   C4A  C8A  119.24  3.000
 N2I  C8A  C4A  C4   118.59  3.000
 N2I  C5   C4A  C4   122.17  3.000
 N2I  C8   C8A  C1   121.86  3.000
 N2I  C1   C8A  C4A  119.26  3.000
 N2I  C8   C8A  C4A  118.88  3.000
 N2I  H5   C1   C8A  119.36  3.000
 N2I  H5   C1   C2   119.48  3.000
 N2I  C8A  C1   C2   121.15  3.000
 N2I  H6   C5   C6   120.52  3.000
 N2I  H6   C5   C4A  118.88  3.000
 N2I  C6   C5   C4A  120.60  3.000
 N2I  H7   C6   C7   119.59  3.000
 N2I  H7   C6   C5   120.19  3.000
 N2I  C7   C6   C5   120.21  3.000
 N2I  H8   C7   C8   119.97  3.000
 N2I  H8   C7   C6   119.59  3.000
 N2I  C8   C7   C6   120.44  3.000
 N2I  H9   C8   C7   120.33  3.000
 N2I  H9   C8   C8A  119.05  3.000
 N2I  C7   C8   C8A  120.63  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
 N2I  CONST_01  C8   C8A  C1   C2   180.00   0.0  0
 N2I  CONST_02  C4A  C8A  C1   C2     0.00   0.0  0
 N2I  CONST_03  C4A  C4   C3   C2     0.00   0.0  0
 N2I  CONST_04  C5   C4A  C4   C3   180.00   0.0  0
 N2I  CONST_05  C8A  C4A  C4   C3     0.00   0.0  0
 N2I  CONST_06  C8A  C1   C2   C3     0.00   0.0  0
 N2I  CONST_07  C6   C5   C4A  C4   180.00   0.0  0
 N2I  CONST_08  C8   C8A  C4A  C4   180.00   0.0  0
 N2I  CONST_09  C1   C8A  C4A  C4     0.00   0.0  0
 N2I  CONST_10  C1   C2   C3   C4     0.00   0.0  0
 N2I  CONST_11  C7   C6   C5   C4A    0.00   0.0  0
 N2I  CONST_12  C7   C8   C8A  C4A    0.00   0.0  0
 N2I  CONST_13  C6   C7   C8   C8A    0.00   0.0  0
 N2I  CONST_14  C6   C5   C4A  C8A    0.00   0.0  0
 N2I  CONST_15  C7   C8   C8A  C1   180.00   0.0  0
 N2I  CONST_16  C5   C4A  C8A  C1   180.00   0.0  0
 N2I  CONST_17  C8   C7   C6   C5     0.00   0.0  0
 N2I  CONST_18  C8   C8A  C4A  C5     0.00   0.0  0
 N2I  CONST_19  C8A  C1   C2   N1B  180.00   0.0  0
 N2I  CONST_20  C4   C3   C2   N1B  180.00   0.0  0
 N2I  CONST_21  H4   C4   C3   C2   180.00   0.0  0
 N2I  CONST_22  H5   C1   C2   C3   180.00   0.0  0
 N2I  CONST_23  H6   C5   C4A  C4     0.00   0.0  0
 N2I  CONST_24  H7   C6   C5   C4A  180.00   0.0  0
 N2I  CONST_25  H9   C8   C8A  C4A  180.00   0.0  0
 N2I  CONST_26  H3   C3   C4   C4A  180.00   0.0  0
 N2I  CONST_27  H8   C7   C8   C8A  180.00   0.0  0
 N2I  Var_01    C1   C2   N1B  C1B  147.01  30.0  2
 N2I  Var_02    H1   C1B  N1B  C2    -2.03   0.0  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
 N2I  plan-1  N1B  0.020
 N2I  plan-1  C2   0.020
 N2I  plan-1  C3   0.020
 N2I  plan-1  C4   0.020
 N2I  plan-1  C4A  0.020
 N2I  plan-1  C8A  0.020
 N2I  plan-1  C1   0.020
 N2I  plan-1  C5   0.020
 N2I  plan-1  C6   0.020
 N2I  plan-1  C7   0.020
 N2I  plan-1  C8   0.020
 N2I  plan-1  H3   0.020
 N2I  plan-1  H4   0.020
 N2I  plan-1  H5   0.020
 N2I  plan-1  H6   0.020
 N2I  plan-1  H7   0.020
 N2I  plan-1  H8   0.020
 N2I  plan-1  H9   0.020
 N2I  plan-2  C1B  0.020
 N2I  plan-2  N1B  0.020
 N2I  plan-2  C2   0.020
 N2I  plan-2  H1   0.020
 N2I  plan-2  H2   0.020

