# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:31:33 2021
#   Inital geometry file: a 89 line input string
#   Ligand name: 3,5,7,9,11-pentakis(oxidanylidene)dodecanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC=O
#
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
 LKZ  LKZ  3,5,7,9,11-pentakis(oxidanylidene)dodecanal  ligand  32  18  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LKZ
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
 LKZ  C4   C  CH2   0  -0.607  -23.7220  76.3331  -5.8922
 LKZ  C5   C  C     0   0.436  -23.9362  77.6952  -6.5054
 LKZ  C6   C  CH2   0  -0.688  -25.0894  77.7999  -7.4772
 LKZ  C7   C  C     0   0.431  -26.3830  78.0753  -6.7497
 LKZ  C8   C  CH2   0  -0.627  -27.6221  78.1110  -7.6134
 LKZ  C10  C  CH2   0  -0.669  -29.7481  78.6471  -3.8148
 LKZ  C22  C  C     0   0.378  -22.6640  76.3708  -4.8091
 LKZ  C11  C  C1    0   0.140  -30.3254  78.2621  -2.4800
 LKZ  O19  O  O     0  -0.315  -29.6567  78.0730  -1.4975
 LKZ  C3   C  C     0   0.418  -30.4320  77.9433  -4.9681
 LKZ  O23  O  O     0  -0.277  -31.6309  77.8185  -5.0102
 LKZ  C2   C  CH2   0  -0.746  -29.5204  77.4018  -6.0402
 LKZ  C9   C  C     0   0.467  -28.8249  78.5084  -6.7939
 LKZ  O20  O  O     0  -0.504  -29.2191  79.6478  -6.7501
 LKZ  O21  O  O     0  -0.391  -26.4231  78.2672  -5.5585
 LKZ  O22  O  O     0  -0.434  -23.2380  78.6416  -6.2407
 LKZ  O24  O  O     0  -0.470  -22.9644  76.5946  -3.6606
 LKZ  C23  C  CH3   0  -0.762  -21.2569  76.1161  -5.2537
 LKZ  H1   H  HCH2  0   0.325  -24.6698  75.9686  -5.4873
 LKZ  H2   H  HCH2  0   0.258  -23.4448  75.6495  -6.7015
 LKZ  H3   H  HCH2  0   0.334  -25.2002  76.8867  -8.0687
 LKZ  H4   H  HCH2  0   0.329  -24.9164  78.6170  -8.1834
 LKZ  H5   H  HCH2  0   0.360  -27.4671  78.8197  -8.4302
 LKZ  H6   H  HCH2  0   0.326  -27.7556  77.1230  -8.0647
 LKZ  H7   H  HCH2  0   0.298  -28.6673  78.5092  -3.8234
 LKZ  H8   H  HCH2  0   0.316  -29.9405  79.7207  -3.9397
 LKZ  H9   H  H     0   0.206  -31.4238  78.1829  -2.4476
 LKZ  H10  H  HCH2  0   0.321  -30.0894  76.8120  -6.7659
 LKZ  H11  H  HCH2  0   0.326  -28.7842  76.7277  -5.5925
 LKZ  H12  H  HCH3  0   0.283  -20.5431  76.2851  -4.4506
 LKZ  H13  H  HCH3  0   0.239  -21.1705  75.0817  -5.5953
 LKZ  H14  H  HCH3  0   0.299  -21.0012  76.7459  -6.1072

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
 LKZ  O22  C5   double  1.205  0.020  1.205
 LKZ  C8   C7   single  1.511  0.020  1.511
 LKZ  C8   C9   single  1.509  0.020  1.509
 LKZ  C6   C7   single  1.510  0.020  1.510
 LKZ  C6   C5   single  1.512  0.020  1.512
 LKZ  O20  C9   double  1.206  0.020  1.206
 LKZ  C7   O21  double  1.207  0.020  1.207
 LKZ  C5   C4   single  1.509  0.020  1.509
 LKZ  C9   C2   single  1.509  0.020  1.509
 LKZ  C23  C22  single  1.498  0.020  1.498
 LKZ  O24  C22  double  1.208  0.020  1.208
 LKZ  O23  C3   double  1.206  0.020  1.206
 LKZ  C22  C4   single  1.515  0.020  1.515
 LKZ  C2   C3   single  1.508  0.020  1.508
 LKZ  C3   C10  single  1.514  0.020  1.514
 LKZ  C10  C11  single  1.504  0.020  1.504
 LKZ  C11  O19  double  1.203  0.020  1.203
 LKZ  C4   H1   single  0.970  0.020  1.090
 LKZ  C4   H2   single  0.970  0.020  1.090
 LKZ  C6   H3   single  0.970  0.020  1.090
 LKZ  C6   H4   single  0.970  0.020  1.090
 LKZ  C8   H5   single  0.970  0.020  1.090
 LKZ  C8   H6   single  0.970  0.020  1.090
 LKZ  C10  H7   single  0.970  0.020  1.090
 LKZ  C10  H8   single  0.970  0.020  1.090
 LKZ  C11  H9   single  0.930  0.020  1.080
 LKZ  C2   H10  single  0.970  0.020  1.090
 LKZ  C2   H11  single  0.970  0.020  1.090
 LKZ  C23  H12  single  0.970  0.020  1.090
 LKZ  C23  H13  single  0.970  0.020  1.090
 LKZ  C23  H14  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
 LKZ  H2   C4   H1   106.56  3.000
 LKZ  H2   C4   C22  111.55  3.000
 LKZ  H1   C4   C22  110.42  3.000
 LKZ  H2   C4   C5   107.41  3.000
 LKZ  H1   C4   C5   109.17  3.000
 LKZ  C22  C4   C5   111.55  3.000
 LKZ  O22  C5   C6   121.91  3.000
 LKZ  C6   C5   C4   115.60  3.000
 LKZ  O22  C5   C4   122.49  3.000
 LKZ  H4   C6   H3   106.90  3.000
 LKZ  H4   C6   C7   108.08  3.000
 LKZ  H3   C6   C7   109.04  3.000
 LKZ  H4   C6   C5   110.26  3.000
 LKZ  H3   C6   C5   111.54  3.000
 LKZ  C7   C6   C5   110.88  3.000
 LKZ  O21  C7   C8   122.22  3.000
 LKZ  O21  C7   C6   122.21  3.000
 LKZ  C8   C7   C6   115.57  3.000
 LKZ  H6   C8   H5   107.14  3.000
 LKZ  H6   C8   C9   111.39  3.000
 LKZ  H5   C8   C9   110.39  3.000
 LKZ  H6   C8   C7   108.33  3.000
 LKZ  H5   C8   C7   109.05  3.000
 LKZ  C9   C8   C7   110.45  3.000
 LKZ  H8   C10  H7   107.26  3.000
 LKZ  H8   C10  C3   106.78  3.000
 LKZ  H7   C10  C3   112.53  3.000
 LKZ  H8   C10  C11  106.50  3.000
 LKZ  H7   C10  C11  110.81  3.000
 LKZ  C3   C10  C11  112.55  3.000
 LKZ  C23  C22  O24  123.19  3.000
 LKZ  O24  C22  C4   120.72  3.000
 LKZ  C23  C22  C4   116.09  3.000
 LKZ  H9   C11  O19  121.25  3.000
 LKZ  H9   C11  C10  115.28  3.000
 LKZ  O19  C11  C10  123.46  3.000
 LKZ  C2   C3   O23  122.62  3.000
 LKZ  C2   C3   C10  115.81  3.000
 LKZ  O23  C3   C10  121.57  3.000
 LKZ  H11  C2   H10  106.80  3.000
 LKZ  H11  C2   C9   110.25  3.000
 LKZ  H10  C2   C9   107.68  3.000
 LKZ  H11  C2   C3   109.70  3.000
 LKZ  H10  C2   C3   110.53  3.000
 LKZ  C9   C2   C3   111.75  3.000
 LKZ  O20  C9   C2   121.60  3.000
 LKZ  C2   C9   C8   116.46  3.000
 LKZ  O20  C9   C8   121.94  3.000
 LKZ  H14  C23  H13  106.46  3.000
 LKZ  H14  C23  H12  109.52  3.000
 LKZ  H13  C23  H12  109.02  3.000
 LKZ  H14  C23  C22  110.75  3.000
 LKZ  H13  C23  C22  109.15  3.000
 LKZ  H12  C23  C22  111.78  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
 LKZ  Var_01  C7   C6   C5   C4     85.68  30.0  1
 LKZ  Var_02  C8   C7   C6   C5   -176.17  30.0  3
 LKZ  Var_03  C23  C22  C4   C5    -90.32  30.0  1
 LKZ  Var_04  C9   C8   C7   C6   -175.20  30.0  1
 LKZ  Var_05  C22  C4   C5   C6   -172.80  30.0  3
 LKZ  Var_06  O20  C9   C8   C7     96.11  30.0  3
 LKZ  Var_07  C3   C2   C9   C8    163.60  30.0  3
 LKZ  Var_08  C9   C2   C3   C10   -66.76  30.0  1
 LKZ  Var_09  O23  C3   C10  C11    42.75  30.0  2
 LKZ  Var_10  C3   C10  C11  O19   139.77  30.0  2
 LKZ  Var_11  H12  C23  C22  C4    172.66  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
 LKZ  plan-1  C10  0.020
 LKZ  plan-1  C11  0.020
 LKZ  plan-1  O19  0.020
 LKZ  plan-1  H9   0.020
 LKZ  plan-2  C4   0.020
 LKZ  plan-2  C5   0.020
 LKZ  plan-2  C6   0.020
 LKZ  plan-2  O22  0.020
 LKZ  plan-3  C6   0.020
 LKZ  plan-3  C7   0.020
 LKZ  plan-3  C8   0.020
 LKZ  plan-3  O21  0.020
 LKZ  plan-4  C4   0.020
 LKZ  plan-4  C22  0.020
 LKZ  plan-4  O24  0.020
 LKZ  plan-4  C23  0.020
 LKZ  plan-5  C10  0.020
 LKZ  plan-5  C3   0.020
 LKZ  plan-5  O23  0.020
 LKZ  plan-5  C2   0.020
 LKZ  plan-6  C8   0.020
 LKZ  plan-6  C2   0.020
 LKZ  plan-6  C9   0.020
 LKZ  plan-6  O20  0.020

