# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 01:51:26 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-[3,4-bis(chloranyl)phenoxy]ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCOc1ccc(Cl)c(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
 6SF  6SF  2-[3,4-bis(chloranyl)phenoxy]ethanamine  ligand  21  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6SF
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
 6SF  C1   C   CR16  0  -0.199  -0.7531  -1.7051   0.0078
 6SF  C2   C   CR6   0  -0.031  -1.6803  -0.6787   0.0414
 6SF  C3   C   CR6   0   0.021  -1.2319   0.6383  -0.0186
 6SF  C7   C   CH2   0  -0.316   4.6828  -0.0567  -0.3475
 6SF  CL1  CL  CL    0  -0.108  -3.3626  -1.0389   0.1555
 6SF  CL   CL  CL    0  -0.097  -2.3560   1.9438   0.0219
 6SF  C4   C   CR16  0  -0.315   0.1174   0.9189  -0.1094
 6SF  C5   C   CR6   0   0.406   1.0488  -0.1203  -0.1433
 6SF  C    C   CR16  0  -0.383   0.6050  -1.4394  -0.0834
 6SF  O    O   O2    0  -0.473   2.3336   0.2471  -0.2360
 6SF  C6   C   CH2   0  -0.191   3.3461  -0.7533  -0.2559
 6SF  N    N   NH2   0  -0.799   4.9648   0.7117   0.8531
 6SF  H1   H   HCR6  0   0.291  -1.0907  -2.7316   0.0548
 6SF  H2   H   HCH2  0   0.237   5.4382  -0.8393  -0.4459
 6SF  H3   H   HCH2  0   0.209   4.7173   0.5263  -1.2785
 6SF  H4   H   HCR6  0   0.293   0.4568   1.9455  -0.1566
 6SF  H5   H   HCR6  0   0.295   1.2914  -2.2734  -0.1058
 6SF  H6   H   HCH2  0   0.234   3.2106  -1.4159  -1.1169
 6SF  H7   H   HCH2  0   0.228   3.3009  -1.3591   0.6553
 6SF  H8   H   HNH2  0   0.353   5.8952   1.1033   0.7875
 6SF  H9   H   HNH2  0   0.344   4.3394   1.5054   0.9071

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
 6SF  CL1  C2  single    1.724  0.020  1.724
 6SF  C1   C2  aromatic  1.384  0.020  1.384
 6SF  C1   C   aromatic  1.387  0.020  1.387
 6SF  C2   C3  aromatic  1.392  0.020  1.392
 6SF  C    C5  aromatic  1.393  0.020  1.393
 6SF  C3   CL  single    1.723  0.020  1.723
 6SF  C3   C4  aromatic  1.381  0.020  1.381
 6SF  C5   C4  aromatic  1.396  0.020  1.396
 6SF  C5   O   single    1.340  0.020  1.340
 6SF  O    C6  single    1.423  0.020  1.423
 6SF  C6   C7  single    1.510  0.020  1.510
 6SF  N    C7  single    1.453  0.020  1.453
 6SF  C1   H1  single    0.930  0.020  1.080
 6SF  C7   H2  single    0.970  0.020  1.090
 6SF  C7   H3  single    0.970  0.020  1.090
 6SF  C4   H4  single    0.930  0.020  1.080
 6SF  C    H5  single    0.930  0.020  1.080
 6SF  C6   H6  single    0.970  0.020  1.090
 6SF  C6   H7  single    0.970  0.020  1.090
 6SF  N    H8  single    0.890  0.020  1.040
 6SF  N    H9  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
 6SF  H1   C1  C   119.36  3.000
 6SF  H1   C1  C2  119.59  3.000
 6SF  C    C1  C2  121.05  3.000
 6SF  CL1  C2  C3  120.97  3.000
 6SF  C3   C2  C1  119.00  3.000
 6SF  CL1  C2  C1  120.03  3.000
 6SF  C4   C3  CL  119.01  3.000
 6SF  C4   C3  C2  120.63  3.000
 6SF  CL   C3  C2  120.36  3.000
 6SF  H3   C7  H2  106.39  3.000
 6SF  H3   C7  N   114.41  3.000
 6SF  H2   C7  N   108.62  3.000
 6SF  H3   C7  C6  108.89  3.000
 6SF  H2   C7  C6  106.69  3.000
 6SF  N    C7  C6  111.45  3.000
 6SF  H4   C4  C5  119.73  3.000
 6SF  H4   C4  C3  120.12  3.000
 6SF  C5   C4  C3  120.15  3.000
 6SF  O    C5  C   124.63  3.000
 6SF  O    C5  C4  115.94  3.000
 6SF  C    C5  C4  119.43  3.000
 6SF  H5   C   C5  121.85  3.000
 6SF  H5   C   C1  118.40  3.000
 6SF  C5   C   C1  119.75  3.000
 6SF  C6   O   C5  119.37  3.000
 6SF  H7   C6  H6  108.33  3.000
 6SF  H7   C6  O   110.35  3.000
 6SF  H6   C6  O   110.39  3.000
 6SF  H7   C6  C7  110.00  3.000
 6SF  H6   C6  C7  109.94  3.000
 6SF  O    C6  C7  107.83  3.000
 6SF  H9   N   H8  105.56  3.000
 6SF  H9   N   C7  109.81  3.000
 6SF  H8   N   C7  109.24  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
 6SF  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 6SF  CONST_02  C4  C5  C   C1     0.00   0.0  0
 6SF  CONST_03  C5  C   C1  C2     0.00   0.0  0
 6SF  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 6SF  CONST_05  C   C1  C2  C3     0.00   0.0  0
 6SF  CONST_06  C   C5  C4  C3     0.00   0.0  0
 6SF  CONST_07  CL  C3  C2  C1   180.00   0.0  0
 6SF  CONST_08  O   C5  C   C1   180.00   0.0  0
 6SF  CONST_09  O   C5  C4  C3   180.00   0.0  0
 6SF  CONST_10  C   C1  C2  CL1  180.00   0.0  0
 6SF  CONST_11  C4  C3  C2  CL1  180.00   0.0  0
 6SF  CONST_12  C5  C4  C3  CL   180.00   0.0  0
 6SF  CONST_13  H5  C   C1  C2   180.00   0.0  0
 6SF  CONST_14  H4  C4  C3  C2   180.00   0.0  0
 6SF  CONST_15  H1  C1  C2  C3   180.00   0.0  0
 6SF  Var_01    H6  C6  O   C5    60.60  30.0  3
 6SF  Var_02    N   C7  C6  O     66.23  30.0  3
 6SF  Var_03    H8  N   C7  C6   175.58  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
 6SF  plan-1  C1   0.020
 6SF  plan-1  C2   0.020
 6SF  plan-1  C3   0.020
 6SF  plan-1  CL1  0.020
 6SF  plan-1  CL   0.020
 6SF  plan-1  C4   0.020
 6SF  plan-1  C5   0.020
 6SF  plan-1  C    0.020
 6SF  plan-1  O    0.020
 6SF  plan-1  H1   0.020
 6SF  plan-1  H4   0.020
 6SF  plan-1  H5   0.020

