# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 16:31:14 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCc1c(Cl)cccc1Cl
#
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
 5QD  5QD  ~{N}-[[2,6-bis(chloranyl)phenyl]methyl]ethanamide  ligand  22  13  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5QD
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
 5QD  C4   C   CR6   0  -0.111  -1.2700  -1.1825   0.0539
 5QD  C5   C   CR16  0  -0.184  -2.5786  -1.2482  -0.3963
 5QD  C6   C   CR16  0  -0.284  -3.2642  -0.0719  -0.6495
 5QD  C7   C   CR16  0  -0.184  -2.6448   1.1529  -0.4665
 5QD  C8   C   CR6   0  -0.114  -1.3346   1.1859  -0.0163
 5QD  O    O   O     0  -0.509   3.5636   0.0983   0.9248
 5QD  C1   C   C     0   0.531   3.0484   0.0524  -0.1849
 5QD  C    C   CH3   0  -0.773   3.8670   0.0048  -1.4500
 5QD  N    N   NH1   0  -0.621   1.7168   0.0394  -0.3521
 5QD  C3   C   CR6   0   0.197  -0.6128   0.0283   0.2784
 5QD  CL   CL  CL    0  -0.111  -0.5822   2.7366   0.1635
 5QD  CL1  CL  CL    0  -0.111  -0.4321  -2.6751   0.3252
 5QD  H1   H   HCR6  0   0.289  -3.0542  -2.2063  -0.5523
 5QD  H2   H   HCR6  0   0.282  -4.2863  -0.1105  -1.0003
 5QD  H3   H   HCR6  0   0.289  -3.1722   2.0732  -0.6754
 5QD  H4   H   HCH3  0   0.267   4.4984  -0.8835  -1.4374
 5QD  H5   H   HCH3  0   0.249   3.2676  -0.0111  -2.3585
 5QD  H6   H   HCH3  0   0.266   4.5259   0.8721  -1.4856
 5QD  H7   H   HNH1  0   0.409   1.3345  -0.0038  -1.2823
 5QD  H8   H   HCH2  0   0.263   0.9921  -0.7630   1.4418
 5QD  H9   H   HCH2  0   0.263   0.9640   0.9810   1.3611
 5QD  C2   C   CH2   0  -0.302   0.8039   0.0772   0.7721

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
 5QD  O    C1  double    1.224  0.020  1.224
 5QD  C1   N   single    1.342  0.020  1.342
 5QD  C1   C   single    1.508  0.020  1.508
 5QD  C2   N   single    1.449  0.020  1.449
 5QD  C2   C3  single    1.501  0.020  1.501
 5QD  CL1  C4  single    1.733  0.020  1.733
 5QD  C3   C4  aromatic  1.396  0.020  1.396
 5QD  C3   C8  aromatic  1.396  0.020  1.396
 5QD  CL   C8  single    1.733  0.020  1.733
 5QD  C4   C5  aromatic  1.385  0.020  1.385
 5QD  C8   C7  aromatic  1.386  0.020  1.386
 5QD  C5   C6  aromatic  1.385  0.020  1.385
 5QD  C7   C6  aromatic  1.385  0.020  1.385
 5QD  C5   H1  single    0.930  0.020  1.080
 5QD  C6   H2  single    0.930  0.020  1.080
 5QD  C7   H3  single    0.930  0.020  1.080
 5QD  C    H4  single    0.970  0.020  1.090
 5QD  C    H5  single    0.970  0.020  1.090
 5QD  C    H6  single    0.970  0.020  1.090
 5QD  N    H7  single    0.860  0.020  1.020
 5QD  C2   H8  single    0.970  0.020  1.090
 5QD  C2   H9  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
 5QD  CL1  C4  C3  119.62  3.000
 5QD  C3   C4  C5  122.56  3.000
 5QD  CL1  C4  C5  117.82  3.000
 5QD  H1   C5  C6  120.58  3.000
 5QD  H1   C5  C4  120.30  3.000
 5QD  C6   C5  C4  119.12  3.000
 5QD  H2   C6  C7  119.82  3.000
 5QD  H2   C6  C5  119.79  3.000
 5QD  C7   C6  C5  120.38  3.000
 5QD  H3   C7  C8  120.25  3.000
 5QD  H3   C7  C6  120.62  3.000
 5QD  C8   C7  C6  119.14  3.000
 5QD  CL   C8  C3  119.72  3.000
 5QD  CL   C8  C7  117.74  3.000
 5QD  C3   C8  C7  122.53  3.000
 5QD  N    C1  C   115.72  3.000
 5QD  C    C1  O   122.22  3.000
 5QD  N    C1  O   122.06  3.000
 5QD  H6   C   H5  108.50  3.000
 5QD  H6   C   H4  107.38  3.000
 5QD  H5   C   H4  108.47  3.000
 5QD  H6   C   C1  109.30  3.000
 5QD  H5   C   C1  113.69  3.000
 5QD  H4   C   C1  109.30  3.000
 5QD  H7   N   C2  118.62  3.000
 5QD  H7   N   C1  119.49  3.000
 5QD  C2   N   C1  121.89  3.000
 5QD  C2   C3  C8  122.04  3.000
 5QD  C8   C3  C4  116.23  3.000
 5QD  C2   C3  C4  121.71  3.000
 5QD  H9   C2  H8  106.34  3.000
 5QD  H9   C2  C3  110.07  3.000
 5QD  H8   C2  C3  109.85  3.000
 5QD  H9   C2  N   110.38  3.000
 5QD  H8   C2  N   110.34  3.000
 5QD  C3   C2  N   109.80  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
 5QD  CONST_01  C7   C8  C3  C4     0.00   0.0  0
 5QD  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 5QD  CONST_03  C8   C3  C4  C5     0.00   0.0  0
 5QD  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 5QD  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 5QD  CONST_06  C3   C8  C7  C6     0.00   0.0  0
 5QD  CONST_07  CL   C8  C3  C4   180.00   0.0  0
 5QD  CONST_08  C2   C3  C4  C5   180.00   0.0  0
 5QD  CONST_09  CL1  C4  C5  C6   180.00   0.0  0
 5QD  CONST_10  CL   C8  C7  C6   180.00   0.0  0
 5QD  CONST_11  C2   C3  C8  C7   180.00   0.0  0
 5QD  CONST_12  CL1  C4  C3  C8   180.00   0.0  0
 5QD  CONST_13  H2   C6  C5  C4   180.00   0.0  0
 5QD  CONST_14  H3   C7  C6  C5   180.00   0.0  0
 5QD  CONST_15  H1   C5  C6  C7   180.00   0.0  0
 5QD  CONST_16  C2   N   C1  O      0.00   0.0  0
 5QD  CONST_17  C2   N   C1  C    180.00   0.0  0
 5QD  CONST_18  H7   N   C1  O    180.00   0.0  0
 5QD  Var_01    N    C2  C3  C4    87.94  30.0  2
 5QD  Var_02    C3   C2  N   C1  -179.06  30.0  1
 5QD  Var_03    H4   C   C1  O     59.93  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
 5QD  plan-1  C4   0.020
 5QD  plan-1  C5   0.020
 5QD  plan-1  C6   0.020
 5QD  plan-1  C7   0.020
 5QD  plan-1  C8   0.020
 5QD  plan-1  C3   0.020
 5QD  plan-1  CL   0.020
 5QD  plan-1  CL1  0.020
 5QD  plan-1  H1   0.020
 5QD  plan-1  H2   0.020
 5QD  plan-1  H3   0.020
 5QD  plan-1  C2   0.020
 5QD  plan-2  O    0.020
 5QD  plan-2  C1   0.020
 5QD  plan-2  C    0.020
 5QD  plan-2  N    0.020
 5QD  plan-2  H7   0.020
 5QD  plan-2  C2   0.020

