# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 18:46:12 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-(2-methylphenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1CN
#
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
 KNN  KNN  1-(2-methylphenyl)methanamine  ligand  20  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KNN
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
 KNN  N1   N  NH2   0  -0.784  -2.5804  -0.5213  -0.6865
 KNN  C1   C  CH2   0  -0.374  -1.7985  -0.6755   0.5349
 KNN  C2   C  CR6   0   0.082  -0.3406  -0.4061   0.2712
 KNN  C3   C  CR6   0   0.076   0.1248   0.8962   0.0325
 KNN  C4   C  CR16  0  -0.301   1.4766   1.0847  -0.2395
 KNN  C5   C  CR16  0  -0.257   2.3650   0.0165  -0.2792
 KNN  C6   C  CR16  0  -0.262   1.9041  -1.2685  -0.0423
 KNN  C7   C  CR16  0  -0.299   0.5562  -1.4683   0.2299
 KNN  C8   C  CH3   0  -0.740  -0.8084   2.0711   0.0860
 KNN  H1   H  HNH2  0   0.342  -2.3392  -1.2631  -1.3321
 KNN  H2   H  HCH2  0   0.232  -2.1800   0.0371   1.2706
 KNN  H3   H  HCH2  0   0.218  -1.8958  -1.6687   0.9925
 KNN  H4   H  HCR6  0   0.243   1.8424   2.0879  -0.4253
 KNN  H5   H  HCR6  0   0.250   3.4118   0.1925  -0.4921
 KNN  H6   H  HCR6  0   0.249   2.5847  -2.1096  -0.0694
 KNN  H7   H  HCR6  0   0.244   0.1918  -2.4724   0.4165
 KNN  H8   H  HCH3  0   0.240  -1.2008   2.2217   1.0949
 KNN  H9   H  HCH3  0   0.243  -0.3050   2.9906  -0.2099
 KNN  H10  H  HCH3  0   0.247  -1.6659   1.9172  -0.5686
 KNN  H11  H  HNH2  0   0.350  -3.5613  -0.6495  -0.4714

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
 KNN  N1  C1   single    1.458  0.020  1.458
 KNN  N1  H1   single    0.890  0.020  1.040
 KNN  C1  C2   single    1.506  0.020  1.506
 KNN  C1  H2   single    0.970  0.020  1.090
 KNN  C1  H3   single    0.970  0.020  1.090
 KNN  C2  C3   aromatic  1.403  0.020  1.403
 KNN  C2  C7   aromatic  1.391  0.020  1.391
 KNN  C3  C4   aromatic  1.392  0.020  1.392
 KNN  C3  C8   single    1.501  0.020  1.501
 KNN  C4  C5   aromatic  1.390  0.020  1.390
 KNN  C4  H4   single    0.930  0.020  1.080
 KNN  C5  C6   aromatic  1.386  0.020  1.386
 KNN  C5  H5   single    0.930  0.020  1.080
 KNN  C6  C7   aromatic  1.390  0.020  1.390
 KNN  C6  H6   single    0.930  0.020  1.080
 KNN  C7  H7   single    0.930  0.020  1.080
 KNN  C8  H8   single    0.970  0.020  1.090
 KNN  C8  H9   single    0.970  0.020  1.090
 KNN  C8  H10  single    0.970  0.020  1.090
 KNN  N1  H11  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
 KNN  H11  N1  H1  105.87  3.000
 KNN  H11  N1  C1  109.16  3.000
 KNN  H1   N1  C1  109.20  3.000
 KNN  H3   C1  H2  106.16  3.000
 KNN  H3   C1  C2  108.70  3.000
 KNN  H2   C1  C2  109.83  3.000
 KNN  H3   C1  N1  113.40  3.000
 KNN  H2   C1  N1  107.92  3.000
 KNN  C2   C1  N1  110.70  3.000
 KNN  C7   C2  C3  119.33  3.000
 KNN  C7   C2  C1  119.53  3.000
 KNN  C3   C2  C1  121.12  3.000
 KNN  C8   C3  C4  120.31  3.000
 KNN  C8   C3  C2  120.93  3.000
 KNN  C4   C3  C2  118.75  3.000
 KNN  H4   C4  C5  119.38  3.000
 KNN  H4   C4  C3  119.12  3.000
 KNN  C5   C4  C3  121.49  3.000
 KNN  H5   C5  C6  120.40  3.000
 KNN  H5   C5  C4  119.91  3.000
 KNN  C6   C5  C4  119.68  3.000
 KNN  H6   C6  C7  120.20  3.000
 KNN  H6   C6  C5  120.49  3.000
 KNN  C7   C6  C5  119.31  3.000
 KNN  H7   C7  C6  119.53  3.000
 KNN  H7   C7  C2  119.04  3.000
 KNN  C6   C7  C2  121.43  3.000
 KNN  H10  C8  H9  108.64  3.000
 KNN  H10  C8  H8  106.95  3.000
 KNN  H9   C8  H8  107.48  3.000
 KNN  H10  C8  C3  110.93  3.000
 KNN  H9   C8  C3  111.32  3.000
 KNN  H8   C8  C3  111.34  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
 KNN  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 KNN  CONST_02  C5  C6  C7  C2    0.00   0.0  0
 KNN  CONST_03  C6  C7  C2  C3    0.00   0.0  0
 KNN  CONST_04  C6  C5  C4  C3    0.00   0.0  0
 KNN  CONST_05  C7  C2  C3  C4    0.00   0.0  0
 KNN  CONST_06  C7  C6  C5  C4    0.00   0.0  0
 KNN  CONST_07  C4  C3  C2  C1  180.00   0.0  0
 KNN  CONST_08  C6  C7  C2  C1  180.00   0.0  0
 KNN  CONST_09  C8  C3  C4  C5  180.00   0.0  0
 KNN  CONST_10  C8  C3  C2  C7  180.00   0.0  0
 KNN  CONST_11  H4  C4  C3  C2  180.00   0.0  0
 KNN  CONST_12  H6  C6  C7  C2  180.00   0.0  0
 KNN  CONST_13  H7  C7  C2  C3  180.00   0.0  0
 KNN  CONST_14  H5  C5  C4  C3  180.00   0.0  0
 KNN  Var_01    C3  C2  C1  N1   72.15  30.0  2
 KNN  Var_02    H8  C8  C3  C2   65.20  30.0  2
 KNN  Var_03    H1  N1  C1  C2   68.25  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
 KNN  plan-1  C1  0.020
 KNN  plan-1  C2  0.020
 KNN  plan-1  C3  0.020
 KNN  plan-1  C4  0.020
 KNN  plan-1  C5  0.020
 KNN  plan-1  C6  0.020
 KNN  plan-1  C7  0.020
 KNN  plan-1  C8  0.020
 KNN  plan-1  H4  0.020
 KNN  plan-1  H5  0.020
 KNN  plan-1  H6  0.020
 KNN  plan-1  H7  0.020

