# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:20:43 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 1-(3-chloro-4-propoxyphenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(CN)cc1Cl
#
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
 K82  K82  1-(3-chloro-4-propoxyphenyl)methanamine  ligand  27  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K82
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
 K82  CL   CL  CL    0  -0.122   0.0012  -2.3352  -0.5655
 K82  C4   C   CR6   0  -0.146   0.5298  -0.7328  -0.1709
 K82  C5   C   CR16  0  -0.239   1.8813  -0.4586  -0.0927
 K82  C6   C   CR6   0   0.052   2.3249   0.8249   0.2175
 K82  C7   C   CH2   0  -0.332   3.7967   1.1298   0.3399
 K82  N    N   NH2   0  -0.794   4.5899   0.3670  -0.6073
 K82  C8   C   CR16  0  -0.289   1.3708   1.8090   0.4338
 K82  C9   C   CR16  0  -0.379   0.0105   1.5371   0.3576
 K82  C3   C   CR6   0   0.446  -0.4354   0.2551   0.0520
 K82  O    O   O2    0  -0.461  -1.7203  -0.1094  -0.0519
 K82  C2   C   CH2   0  -0.169  -2.7271   0.8866   0.0731
 K82  C1   C   CH2   0  -0.460  -4.0742   0.2311  -0.1451
 K82  C    C   CH3   0  -0.673  -5.1991   1.2534  -0.0528
 K82  H1   H   HCR6  0   0.267   2.6000  -1.2446  -0.2832
 K82  H2   H   HCH2  0   0.215   3.9305   2.2172   0.2631
 K82  H3   H   HCH2  0   0.240   4.1309   0.8585   1.3459
 K82  H4   H   HNH2  0   0.344   4.4155   0.7033  -1.5461
 K82  H5   H   HNH2  0   0.355   5.5724   0.5294  -0.4288
 K82  H7   H   HCR6  0   0.256   1.6851   2.8191   0.6673
 K82  H8   H   HCR6  0   0.286  -0.6933   2.3397   0.5301
 K82  H9   H   HCH2  0   0.223  -2.6864   1.3463   1.0675
 K82  H10  H   HCH2  0   0.223  -2.5650   1.6806  -0.6654
 K82  H11  H   HCH2  0   0.233  -4.0894  -0.2510  -1.1256
 K82  H12  H   HCH2  0   0.233  -4.2226  -0.5535   0.6006
 K82  H13  H   HCH3  0   0.224  -5.2135   1.7440   0.9219
 K82  H14  H   HCH3  0   0.225  -5.0944   2.0281  -0.8134
 K82  H15  H   HCH3  0   0.239  -6.1689   0.7782  -0.1956

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
 K82  C   C1   single    1.523  0.020  1.523
 K82  C1  C2   single    1.514  0.020  1.514
 K82  C2  O    single    1.422  0.020  1.422
 K82  O   C3   single    1.340  0.020  1.340
 K82  C9  C3   aromatic  1.391  0.020  1.391
 K82  C9  C8   aromatic  1.389  0.020  1.389
 K82  C3  C4   aromatic  1.399  0.020  1.399
 K82  C8  C6   aromatic  1.388  0.020  1.388
 K82  C4  CL   single    1.733  0.020  1.733
 K82  C4  C5   aromatic  1.381  0.020  1.381
 K82  C6  C5   aromatic  1.393  0.020  1.393
 K82  C6  C7   single    1.508  0.020  1.508
 K82  N   C7   single    1.452  0.020  1.452
 K82  C5  H1   single    0.930  0.020  1.080
 K82  C7  H2   single    0.970  0.020  1.090
 K82  C7  H3   single    0.970  0.020  1.090
 K82  N   H4   single    0.890  0.020  1.040
 K82  N   H5   single    0.890  0.020  1.040
 K82  C8  H7   single    0.930  0.020  1.080
 K82  C9  H8   single    0.930  0.020  1.080
 K82  C2  H9   single    0.970  0.020  1.090
 K82  C2  H10  single    0.970  0.020  1.090
 K82  C1  H11  single    0.970  0.020  1.090
 K82  C1  H12  single    0.970  0.020  1.090
 K82  C   H13  single    0.970  0.020  1.090
 K82  C   H14  single    0.970  0.020  1.090
 K82  C   H15  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
 K82  C3   C4  C5   121.73  3.000
 K82  C5   C4  CL   119.67  3.000
 K82  C3   C4  CL   118.61  3.000
 K82  H1   C5  C6   119.80  3.000
 K82  H1   C5  C4   119.72  3.000
 K82  C6   C5  C4   120.47  3.000
 K82  C8   C6  C7   121.00  3.000
 K82  C7   C6  C5   121.01  3.000
 K82  C8   C6  C5   117.98  3.000
 K82  H3   C7  H2   105.81  3.000
 K82  H3   C7  N    107.62  3.000
 K82  H2   C7  N    114.08  3.000
 K82  H3   C7  C6   108.82  3.000
 K82  H2   C7  C6   108.27  3.000
 K82  N    C7  C6   111.96  3.000
 K82  H5   N   H4   106.12  3.000
 K82  H5   N   C7   109.33  3.000
 K82  H4   N   C7   109.65  3.000
 K82  H7   C8  C9   118.58  3.000
 K82  H7   C8  C6   119.69  3.000
 K82  C9   C8  C6   121.73  3.000
 K82  H8   C9  C3   120.69  3.000
 K82  H8   C9  C8   118.90  3.000
 K82  C3   C9  C8   120.41  3.000
 K82  O    C3  C9   125.11  3.000
 K82  C9   C3  C4   117.68  3.000
 K82  O    C3  C4   117.21  3.000
 K82  C2   O   C3   118.80  3.000
 K82  H10  C2  H9   107.57  3.000
 K82  H10  C2  C1   110.37  3.000
 K82  H9   C2  C1   110.20  3.000
 K82  H10  C2  O    110.09  3.000
 K82  H9   C2  O    110.32  3.000
 K82  C1   C2  O    108.31  3.000
 K82  H12  C1  H11  107.08  3.000
 K82  H12  C1  C    109.90  3.000
 K82  H11  C1  C    109.90  3.000
 K82  H12  C1  C2   109.48  3.000
 K82  H11  C1  C2   109.43  3.000
 K82  C    C1  C2   110.97  3.000
 K82  H15  C   H14  107.69  3.000
 K82  H15  C   H13  107.55  3.000
 K82  H14  C   H13  107.75  3.000
 K82  H15  C   C1   110.90  3.000
 K82  H14  C   C1   111.32  3.000
 K82  H13  C   C1   111.45  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
 K82  CONST_01  C8   C9  C3  C4     0.00   0.0  0
 K82  CONST_02  C8   C6  C5  C4     0.00   0.0  0
 K82  CONST_03  C9   C3  C4  C5     0.00   0.0  0
 K82  CONST_04  C9   C8  C6  C5     0.00   0.0  0
 K82  CONST_05  C3   C9  C8  C6     0.00   0.0  0
 K82  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 K82  CONST_07  C9   C3  C4  CL   180.00   0.0  0
 K82  CONST_08  C6   C5  C4  CL   180.00   0.0  0
 K82  CONST_09  C7   C6  C5  C4   180.00   0.0  0
 K82  CONST_10  O    C3  C4  C5   180.00   0.0  0
 K82  CONST_11  C9   C8  C6  C7   180.00   0.0  0
 K82  CONST_12  O    C3  C9  C8   180.00   0.0  0
 K82  CONST_13  H8   C9  C3  C4   180.00   0.0  0
 K82  CONST_14  H7   C8  C6  C5   180.00   0.0  0
 K82  CONST_15  H1   C5  C6  C8   180.00   0.0  0
 K82  Var_01    N    C7  C6  C5    35.39  30.0  2
 K82  Var_02    C1   C2  O   C3   177.43  30.0  2
 K82  Var_03    H4   N   C7  C6    69.76  30.0  3
 K82  Var_04    C    C1  C2  O   -178.83  30.0  1
 K82  Var_05    H13  C   C1  C2   -59.39  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
 K82  plan-1  CL  0.020
 K82  plan-1  C4  0.020
 K82  plan-1  C5  0.020
 K82  plan-1  C6  0.020
 K82  plan-1  C7  0.020
 K82  plan-1  C8  0.020
 K82  plan-1  C9  0.020
 K82  plan-1  C3  0.020
 K82  plan-1  O   0.020
 K82  plan-1  H1  0.020
 K82  plan-1  H7  0.020
 K82  plan-1  H8  0.020

