# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:47:39 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 1-(3-chlorophenyl)-N-methylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1cccc(Cl)c1
#
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
 JFJ  JFJ  1-(3-chlorophenyl)-N-methylmethanamine  ligand  20  10  .  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_JFJ
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
 JFJ  C01   C   CH3   0  -0.520   4.3508   0.6766  -0.1608
 JFJ  N02   N   NH1   0  -0.587   3.0281   0.1764  -0.4751
 JFJ  C03   C   CH2   0  -0.315   2.0678   0.4515   0.5718
 JFJ  C04   C   CR6   0   0.084   0.7278  -0.1728   0.2818
 JFJ  C05   C   CR16  0  -0.280   0.6364  -1.4742  -0.2085
 JFJ  C06   C   CR16  0  -0.245  -0.6018  -2.0521  -0.4416
 JFJ  C07   C   CR16  0  -0.234  -1.7728  -1.3468  -0.1935
 JFJ  C08   C   CR6   0  -0.020  -1.6724  -0.0532   0.2889
 JFJ  C09   C   CR16  0  -0.275  -0.4410   0.5402   0.5247
 JFJ  CL10  CL  CL    0  -0.135  -3.1196   0.8556   0.5972
 JFJ  H011  H   HCH3  0   0.195   4.3853   1.7497   0.0728
 JFJ  H012  H   HCH3  0   0.224   4.7516   0.1420   0.7026
 JFJ  H013  H   HCH3  0   0.235   5.0213   0.4957  -1.0005
 JFJ  H021  H   HNH1  0   0.347   2.7067   0.5999  -1.3365
 JFJ  H031  H   HCH2  0   0.243   2.4578   0.0264   1.5033
 JFJ  H032  H   HCH2  0   0.216   1.9325   1.5264   0.7671
 JFJ  H051  H   HCR6  0   0.252   1.5420  -2.0309  -0.4097
 JFJ  H061  H   HCR6  0   0.265  -0.6642  -3.0638  -0.8207
 JFJ  H071  H   HCR6  0   0.277  -2.7390  -1.7968  -0.3766
 JFJ  H091  H   HCR6  0   0.272  -0.3895   1.5572   0.8936

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
 JFJ  C01  N02   single    1.449  0.020  1.449
 JFJ  N02  C03   single    1.447  0.020  1.447
 JFJ  C03  C04   single    1.506  0.020  1.506
 JFJ  C04  C05   aromatic  1.394  0.020  1.394
 JFJ  C04  C09   aromatic  1.391  0.020  1.391
 JFJ  C05  C06   aromatic  1.386  0.020  1.386
 JFJ  C09  C08   aromatic  1.387  0.020  1.387
 JFJ  C06  C07   aromatic  1.389  0.020  1.389
 JFJ  C08  C07   aromatic  1.384  0.020  1.384
 JFJ  C08  CL10  single    1.736  0.020  1.736
 JFJ  C01  H011  single    0.970  0.020  1.090
 JFJ  C01  H012  single    0.970  0.020  1.090
 JFJ  C01  H013  single    0.970  0.020  1.090
 JFJ  N02  H021  single    0.890  0.020  1.040
 JFJ  C03  H031  single    0.970  0.020  1.090
 JFJ  C03  H032  single    0.970  0.020  1.090
 JFJ  C05  H051  single    0.930  0.020  1.080
 JFJ  C06  H061  single    0.930  0.020  1.080
 JFJ  C07  H071  single    0.930  0.020  1.080
 JFJ  C09  H091  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
 JFJ  H013  C01  H012  107.59  3.000
 JFJ  H013  C01  H011  107.86  3.000
 JFJ  H012  C01  H011  107.37  3.000
 JFJ  H013  C01  N02   109.71  3.000
 JFJ  H012  C01  N02   109.74  3.000
 JFJ  H011  C01  N02   114.33  3.000
 JFJ  H021  N02  C03   108.99  3.000
 JFJ  H021  N02  C01   109.27  3.000
 JFJ  C03   N02  C01   112.54  3.000
 JFJ  H032  C03  H031  105.77  3.000
 JFJ  H032  C03  C04   109.24  3.000
 JFJ  H031  C03  C04   108.63  3.000
 JFJ  H032  C03  N02   113.30  3.000
 JFJ  H031  C03  N02   107.76  3.000
 JFJ  C04   C03  N02   111.85  3.000
 JFJ  C09   C04  C05   119.02  3.000
 JFJ  C09   C04  C03   120.10  3.000
 JFJ  C05   C04  C03   120.87  3.000
 JFJ  H051  C05  C06   120.13  3.000
 JFJ  H051  C05  C04   119.41  3.000
 JFJ  C06   C05  C04   120.47  3.000
 JFJ  H061  C06  C07   119.24  3.000
 JFJ  H061  C06  C05   120.01  3.000
 JFJ  C07   C06  C05   120.74  3.000
 JFJ  H071  C07  C08   120.84  3.000
 JFJ  H071  C07  C06   120.77  3.000
 JFJ  C08   C07  C06   118.39  3.000
 JFJ  CL10  C08  C09   119.07  3.000
 JFJ  CL10  C08  C07   119.37  3.000
 JFJ  C09   C08  C07   121.56  3.000
 JFJ  H091  C09  C08   120.12  3.000
 JFJ  H091  C09  C04   120.07  3.000
 JFJ  C08   C09  C04   119.81  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
 JFJ  CONST_01  C07   C06  C05  C04     0.00   0.0  0
 JFJ  CONST_02  C07   C08  C09  C04     0.00   0.0  0
 JFJ  CONST_03  C08   C09  C04  C05     0.00   0.0  0
 JFJ  CONST_04  C08   C07  C06  C05     0.00   0.0  0
 JFJ  CONST_05  C09   C04  C05  C06     0.00   0.0  0
 JFJ  CONST_06  C09   C08  C07  C06     0.00   0.0  0
 JFJ  CONST_07  C06   C05  C04  C03   180.00   0.0  0
 JFJ  CONST_08  C08   C09  C04  C03   180.00   0.0  0
 JFJ  CONST_09  CL10  C08  C09  C04   180.00   0.0  0
 JFJ  CONST_10  CL10  C08  C07  C06   180.00   0.0  0
 JFJ  CONST_11  H061  C06  C05  C04   180.00   0.0  0
 JFJ  CONST_12  H091  C09  C04  C05   180.00   0.0  0
 JFJ  CONST_13  H071  C07  C06  C05   180.00   0.0  0
 JFJ  CONST_14  H051  C05  C06  C07   180.00   0.0  0
 JFJ  Var_01    C05   C04  C03  N02    43.33  30.0  2
 JFJ  Var_02    C04   C03  N02  C01  -175.29  30.0  3
 JFJ  Var_03    H011  C01  N02  C03   -55.50  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
 JFJ  plan-1  C03   0.020
 JFJ  plan-1  C04   0.020
 JFJ  plan-1  C05   0.020
 JFJ  plan-1  C06   0.020
 JFJ  plan-1  C07   0.020
 JFJ  plan-1  C08   0.020
 JFJ  plan-1  C09   0.020
 JFJ  plan-1  CL10  0.020
 JFJ  plan-1  H051  0.020
 JFJ  plan-1  H061  0.020
 JFJ  plan-1  H071  0.020
 JFJ  plan-1  H091  0.020

