# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:30:11 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
#
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
 CW2  CW2  N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)  ligand  40  20  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CW2
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
 CW2  C05  C   CH1   0  -0.426   7.9824   0.2171  -0.5730
 CW2  C07  C   C     0   0.601   6.8263  -0.5615   0.0561
 CW2  C10  C   CH2   0  -0.238   4.4017  -0.5940   0.3425
 CW2  C11  C   CH2   0  -0.476   3.1963   0.1346  -0.2268
 CW2  C12  C   CH2   0  -0.419   1.8859  -0.4210   0.3135
 CW2  C13  C   CH2   0  -0.414   0.6663   0.2897  -0.2589
 CW2  C14  C   CH2   0  -0.414  -0.6491  -0.2558   0.2804
 CW2  C15  C   CH2   0  -0.419  -1.8701   0.4473  -0.2987
 CW2  C16  C   CH2   0  -0.475  -3.1792  -0.1255   0.2265
 CW2  C17  C   CH2   0  -0.239  -4.3894   0.5795  -0.3622
 CW2  C19  C   C     0   0.599  -6.8166   0.4994  -0.0896
 CW2  C21  C   CH1   0  -0.427  -7.9606  -0.3253   0.5022
 CW2  N09  N   NH1   0  -0.632   5.6327  -0.0173  -0.1668
 CW2  N18  N   NH1   0  -0.631  -5.6154  -0.0345   0.1148
 CW2  O08  O   O     0  -0.464   7.0255  -1.5826   0.6852
 CW2  O20  O   O     0  -0.465  -7.0322   1.5445  -0.6729
 CW2  CL6  CL  CL    0  -0.063   8.7322  -0.8018  -1.8155
 CW2  CL2  CL  CL    0  -0.063  -8.6861   0.6018   1.8294
 CW2  CL3  CL  CL    0  -0.059  -9.1584  -0.6321  -0.7624
 CW2  H1   H   HCH1  0   0.363   7.6783   1.1472  -1.0476
 CW2  H3   H   HCH2  0   0.242   4.3937  -0.5389   1.4349
 CW2  H4   H   HCH2  0   0.244   4.3613  -1.6524   0.0755
 CW2  H5   H   HCH2  0   0.233   3.2666   1.2003   0.0138
 CW2  H6   H   HCH2  0   0.234   3.2075   0.0573  -1.3184
 CW2  H7   H   HCH2  0   0.218   1.8212  -1.4909   0.0896
 CW2  H8   H   HCH2  0   0.218   1.8767  -0.3371   1.4053
 CW2  H9   H   HCH2  0   0.213   0.7344   1.3608  -0.0406
 CW2  H10  H   HCH2  0   0.212   0.6755   0.2022  -1.3508
 CW2  H11  H   HCH2  0   0.212  -0.7134  -1.3280   0.0654
 CW2  H12  H   HCH2  0   0.213  -0.6614  -0.1649   1.3719
 CW2  H13  H   HCH2  0   0.218  -1.8177   1.5168  -0.0699
 CW2  H14  H   HCH2  0   0.217  -1.8506   0.3678  -1.3907
 CW2  H15  H   HCH2  0   0.232  -3.2283  -1.1929  -0.0122
 CW2  H16  H   HCH2  0   0.235  -3.2076  -0.0463   1.3175
 CW2  H17  H   HCH2  0   0.245  -4.3840   1.6356  -0.0844
 CW2  H18  H   HCH2  0   0.242  -4.3556   0.5352  -1.4548
 CW2  H19  H   HCH1  0   0.364  -7.6466  -1.2859   0.9038
 CW2  H20  H   HNH1  0   0.416   5.5703   0.8455  -0.6842
 CW2  H21  H   HNH1  0   0.416  -5.5432  -0.9218   0.5876
 CW2  CL4  CL  CL    0  -0.060   9.1574   0.6127   0.6899

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
 CW2  CL2  C21  single  1.774  0.020  1.774
 CW2  CL3  C21  single  1.769  0.020  1.769
 CW2  C21  C19  single  1.529  0.020  1.529
 CW2  N18  C19  single  1.330  0.020  1.330
 CW2  N18  C17  single  1.452  0.020  1.452
 CW2  C19  O20  double  1.216  0.020  1.216
 CW2  C17  C16  single  1.519  0.020  1.519
 CW2  C16  C15  single  1.522  0.020  1.522
 CW2  C15  C14  single  1.523  0.020  1.523
 CW2  C14  C13  single  1.523  0.020  1.523
 CW2  C13  C12  single  1.523  0.020  1.523
 CW2  C12  C11  single  1.522  0.020  1.522
 CW2  C11  C10  single  1.519  0.020  1.519
 CW2  C10  N09  single  1.452  0.020  1.452
 CW2  N09  C07  single  1.331  0.020  1.331
 CW2  CL6  C05  single  1.773  0.020  1.773
 CW2  C07  C05  single  1.529  0.020  1.529
 CW2  C07  O08  double  1.216  0.020  1.216
 CW2  C05  H1   single  0.970  0.020  1.090
 CW2  C10  H3   single  0.970  0.020  1.090
 CW2  C10  H4   single  0.970  0.020  1.090
 CW2  C11  H5   single  0.970  0.020  1.090
 CW2  C11  H6   single  0.970  0.020  1.090
 CW2  C12  H7   single  0.970  0.020  1.090
 CW2  C12  H8   single  0.970  0.020  1.090
 CW2  C13  H9   single  0.970  0.020  1.090
 CW2  C13  H10  single  0.970  0.020  1.090
 CW2  C14  H11  single  0.970  0.020  1.090
 CW2  C14  H12  single  0.970  0.020  1.090
 CW2  C15  H13  single  0.970  0.020  1.090
 CW2  C15  H14  single  0.970  0.020  1.090
 CW2  C16  H15  single  0.970  0.020  1.090
 CW2  C16  H16  single  0.970  0.020  1.090
 CW2  C17  H17  single  0.970  0.020  1.090
 CW2  C17  H18  single  0.970  0.020  1.090
 CW2  C21  H19  single  0.970  0.020  1.090
 CW2  N09  H20  single  0.860  0.020  1.020
 CW2  N18  H21  single  0.860  0.020  1.020
 CW2  C05  CL4  single  1.770  0.020  1.770

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
 CW2  CL4  C05  H1   107.81  3.000
 CW2  CL4  C05  CL6  110.35  3.000
 CW2  H1   C05  CL6  107.69  3.000
 CW2  CL4  C05  C07  108.80  3.000
 CW2  H1   C05  C07  113.80  3.000
 CW2  CL6  C05  C07  108.39  3.000
 CW2  O08  C07  N09  125.25  3.000
 CW2  O08  C07  C05  121.10  3.000
 CW2  N09  C07  C05  113.64  3.000
 CW2  H4   C10  H3   107.02  3.000
 CW2  H4   C10  N09  109.30  3.000
 CW2  H3   C10  N09  109.67  3.000
 CW2  H4   C10  C11  110.10  3.000
 CW2  H3   C10  C11  110.14  3.000
 CW2  N09  C10  C11  110.53  3.000
 CW2  H6   C11  H5   106.69  3.000
 CW2  H6   C11  C12  109.70  3.000
 CW2  H5   C11  C12  109.42  3.000
 CW2  H6   C11  C10  109.38  3.000
 CW2  H5   C11  C10  109.49  3.000
 CW2  C12  C11  C10  112.02  3.000
 CW2  H8   C12  H7   106.16  3.000
 CW2  H8   C12  C13  109.40  3.000
 CW2  H7   C12  C13  109.37  3.000
 CW2  H8   C12  C11  109.46  3.000
 CW2  H7   C12  C11  109.56  3.000
 CW2  C13  C12  C11  112.68  3.000
 CW2  H10  C13  H9   106.04  3.000
 CW2  H10  C13  C14  109.37  3.000
 CW2  H9   C13  C14  109.48  3.000
 CW2  H10  C13  C12  109.30  3.000
 CW2  H9   C13  C12  109.36  3.000
 CW2  C14  C13  C12  113.04  3.000
 CW2  H12  C14  H11  106.02  3.000
 CW2  H12  C14  C15  109.36  3.000
 CW2  H11  C14  C15  109.28  3.000
 CW2  H12  C14  C13  109.44  3.000
 CW2  H11  C14  C13  109.38  3.000
 CW2  C15  C14  C13  113.11  3.000
 CW2  H14  C15  H13  106.16  3.000
 CW2  H14  C15  C16  109.39  3.000
 CW2  H13  C15  C16  109.67  3.000
 CW2  H14  C15  C14  109.35  3.000
 CW2  H13  C15  C14  109.45  3.000
 CW2  C16  C15  C14  112.61  3.000
 CW2  H16  C16  H15  106.67  3.000
 CW2  H16  C16  C17  109.40  3.000
 CW2  H15  C16  C17  109.40  3.000
 CW2  H16  C16  C15  109.82  3.000
 CW2  H15  C16  C15  109.28  3.000
 CW2  C17  C16  C15  112.13  3.000
 CW2  H18  C17  H17  107.05  3.000
 CW2  H18  C17  N18  109.70  3.000
 CW2  H17  C17  N18  109.25  3.000
 CW2  H18  C17  C16  110.09  3.000
 CW2  H17  C17  C16  110.26  3.000
 CW2  N18  C17  C16  110.43  3.000
 CW2  O20  C19  N18  125.35  3.000
 CW2  O20  C19  C21  121.09  3.000
 CW2  N18  C19  C21  113.55  3.000
 CW2  H19  C21  CL3  107.84  3.000
 CW2  H19  C21  CL2  107.66  3.000
 CW2  CL3  C21  CL2  110.40  3.000
 CW2  H19  C21  C19  113.78  3.000
 CW2  CL3  C21  C19  108.87  3.000
 CW2  CL2  C21  C19  108.28  3.000
 CW2  H20  N09  C10  117.89  3.000
 CW2  H20  N09  C07  119.44  3.000
 CW2  C10  N09  C07  122.64  3.000
 CW2  H21  N18  C19  119.34  3.000
 CW2  H21  N18  C17  117.77  3.000
 CW2  C19  N18  C17  122.84  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
 CW2  CONST_01  C10  N09  C07  C05   180.00   0.0  0
 CW2  CONST_02  O08  C07  N09  C10     0.00   0.0  0
 CW2  CONST_03  C21  C19  N18  C17   180.00   0.0  0
 CW2  CONST_04  O20  C19  N18  C17     0.00   0.0  0
 CW2  CONST_05  H20  N09  C07  C05     0.00   0.0  0
 CW2  CONST_06  H21  N18  C19  C21     0.00   0.0  0
 CW2  Var_01    C11  C10  N09  C07  -172.31  30.0  1
 CW2  Var_02    C13  C12  C11  C10  -179.40  30.0  1
 CW2  Var_03    C14  C13  C12  C11  -179.76  30.0  1
 CW2  Var_04    C15  C14  C13  C12  -179.59  30.0  1
 CW2  Var_05    N09  C10  C11  C12  -178.55  30.0  3
 CW2  Var_06    C16  C15  C14  C13   178.84  30.0  1
 CW2  Var_07    C17  C16  C15  C14  -179.76  30.0  1
 CW2  Var_08    N18  C17  C16  C15   177.38  30.0  1
 CW2  Var_09    C19  N18  C17  C16   170.15  30.0  1
 CW2  Var_10    CL6  C05  C07  N09  -115.22  30.0  3
 CW2  Var_11    CL2  C21  C19  N18   112.90  30.0  2

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
 CW2  plan-1  C05  0.020
 CW2  plan-1  C07  0.020
 CW2  plan-1  C10  0.020
 CW2  plan-1  N09  0.020
 CW2  plan-1  O08  0.020
 CW2  plan-1  H20  0.020
 CW2  plan-2  C17  0.020
 CW2  plan-2  C19  0.020
 CW2  plan-2  C21  0.020
 CW2  plan-2  N18  0.020
 CW2  plan-2  O20  0.020
 CW2  plan-2  H21  0.020

