# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 22:30:49 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: undecan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(C)=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
 UOC  UOC  'undecan-2-one            '  ligand  34  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UOC
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
 UOC  CCG   C  CH3   0  -0.662   6.7555  -0.3174   0.0299
 UOC  CCF   C  CH2   0  -0.419   5.4753   0.5068   0.0347
 UOC  CCE   C  CH2   0  -0.406   4.2198  -0.3570   0.0294
 UOC  CCD   C  CH2   0  -0.412   2.9277   0.4501   0.0288
 UOC  CCC   C  CH2   0  -0.412   1.6780  -0.4218   0.0278
 UOC  CCB   C  CH2   0  -0.413   0.3817   0.3786   0.0063
 UOC  CCA   C  CH2   0  -0.414  -0.8620  -0.5015   0.0109
 UOC  CBZ   C  CH2   0  -0.415  -2.1596   0.2957  -0.0448
 UOC  CBY   C  CH2   0  -0.564  -3.3811  -0.6082  -0.0297
 UOC  CBX   C  C     0   0.396  -4.7102   0.0929  -0.1286
 UOC  OCH   O  O     0  -0.411  -4.8041   1.2788  -0.3576
 UOC  CBW   C  CH3   0  -0.769  -5.9203  -0.7740   0.0926
 UOC  HCG   H  HCH3  0   0.215   6.8094  -0.9644   0.9077
 UOC  HCGA  H  HCH3  0   0.215   6.8065  -0.9578  -0.8531
 UOC  HCGB  H  HCH3  0   0.226   7.6443   0.3146   0.0303
 UOC  HCF   H  HCH2  0   0.210   5.4610   1.1598   0.9131
 UOC  HCFA  H  HCH2  0   0.210   5.4619   1.1706  -0.8354
 UOC  HCE   H  HCH2  0   0.206   4.2372  -1.0133  -0.8483
 UOC  HCEA  H  HCH2  0   0.206   4.2342  -1.0207   0.9016
 UOC  HCD   H  HCH2  0   0.206   2.9098   1.1094   0.9041
 UOC  HCDA  H  HCH2  0   0.206   2.9114   1.1091  -0.8467
 UOC  HCC   H  HCH2  0   0.207   1.7046  -1.0901  -0.8404
 UOC  HCCA  H  HCH2  0   0.207   1.6890  -1.0720   0.9098
 UOC  HCB   H  HCH2  0   0.208   0.3536   1.0515   0.8706
 UOC  HCBA  H  HCH2  0   0.208   0.3678   1.0229  -0.8800
 UOC  HCA   H  HCH2  0   0.210  -0.8213  -1.1888  -0.8416
 UOC  HCAA  H  HCH2  0   0.211  -0.8566  -1.1316   0.9074
 UOC  HBZ   H  HCH2  0   0.221  -2.2005   0.9862   0.8030
 UOC  HBZA  H  HCH2  0   0.221  -2.1662   0.9146  -0.9462
 UOC  HBY   H  HCH2  0   0.267  -3.3379  -1.3223  -0.8617
 UOC  HBYA  H  HCH2  0   0.260  -3.3929  -1.2345   0.8699
 UOC  HBW   H  HCH3  0   0.255  -5.7908  -1.7633  -0.3464
 UOC  HBWA  H  HCH3  0   0.270  -6.0512  -0.9215   1.1677
 UOC  HBWB  H  HCH3  0   0.258  -6.8231  -0.3119  -0.3013

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
 UOC  CCG  CCF   single  1.523  0.020  1.523
 UOC  CCF  CCE   single  1.524  0.020  1.524
 UOC  CCE  CCD   single  1.523  0.020  1.523
 UOC  CCD  CCC   single  1.524  0.020  1.524
 UOC  CCC  CCB   single  1.524  0.020  1.524
 UOC  CCB  CCA   single  1.524  0.020  1.524
 UOC  CCA  CBZ   single  1.524  0.020  1.524
 UOC  CBZ  CBY   single  1.520  0.020  1.520
 UOC  CBY  CBX   single  1.506  0.020  1.506
 UOC  CBX  OCH   double  1.211  0.020  1.211
 UOC  CBX  CBW   single  1.505  0.020  1.505
 UOC  CCG  HCG   single  0.970  0.020  1.090
 UOC  CCG  HCGA  single  0.970  0.020  1.090
 UOC  CCG  HCGB  single  0.970  0.020  1.090
 UOC  CCF  HCF   single  0.970  0.020  1.090
 UOC  CCF  HCFA  single  0.970  0.020  1.090
 UOC  CCE  HCE   single  0.970  0.020  1.090
 UOC  CCE  HCEA  single  0.970  0.020  1.090
 UOC  CCD  HCD   single  0.970  0.020  1.090
 UOC  CCD  HCDA  single  0.970  0.020  1.090
 UOC  CCC  HCC   single  0.970  0.020  1.090
 UOC  CCC  HCCA  single  0.970  0.020  1.090
 UOC  CCB  HCB   single  0.970  0.020  1.090
 UOC  CCB  HCBA  single  0.970  0.020  1.090
 UOC  CCA  HCA   single  0.970  0.020  1.090
 UOC  CCA  HCAA  single  0.970  0.020  1.090
 UOC  CBZ  HBZ   single  0.970  0.020  1.090
 UOC  CBZ  HBZA  single  0.970  0.020  1.090
 UOC  CBY  HBY   single  0.970  0.020  1.090
 UOC  CBY  HBYA  single  0.970  0.020  1.090
 UOC  CBW  HBW   single  0.970  0.020  1.090
 UOC  CBW  HBWA  single  0.970  0.020  1.090
 UOC  CBW  HBWB  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
 UOC  HCGB  CCG  HCGA  107.58  3.000
 UOC  HCGB  CCG  HCG   107.63  3.000
 UOC  HCGA  CCG  HCG   107.48  3.000
 UOC  HCGB  CCG  CCF   111.81  3.000
 UOC  HCGA  CCG  CCF   111.06  3.000
 UOC  HCG   CCG  CCF   111.09  3.000
 UOC  HCFA  CCF  HCF   106.02  3.000
 UOC  HCFA  CCF  CCE   109.32  3.000
 UOC  HCF   CCF  CCE   109.28  3.000
 UOC  HCFA  CCF  CCG   109.64  3.000
 UOC  HCF   CCF  CCG   109.66  3.000
 UOC  CCE   CCF  CCG   112.70  3.000
 UOC  HCEA  CCE  HCE   105.93  3.000
 UOC  HCEA  CCE  CCD   109.41  3.000
 UOC  HCE   CCE  CCD   109.29  3.000
 UOC  HCEA  CCE  CCF   109.25  3.000
 UOC  HCE   CCE  CCF   109.21  3.000
 UOC  CCD   CCE  CCF   113.48  3.000
 UOC  HCDA  CCD  HCD   106.03  3.000
 UOC  HCDA  CCD  CCC   109.35  3.000
 UOC  HCD   CCD  CCC   109.35  3.000
 UOC  HCDA  CCD  CCE   109.36  3.000
 UOC  HCD   CCD  CCE   109.40  3.000
 UOC  CCC   CCD  CCE   113.11  3.000
 UOC  HCCA  CCC  HCC   105.99  3.000
 UOC  HCCA  CCC  CCB   109.37  3.000
 UOC  HCC   CCC  CCB   109.26  3.000
 UOC  HCCA  CCC  CCD   109.31  3.000
 UOC  HCC   CCC  CCD   109.24  3.000
 UOC  CCB   CCC  CCD   113.40  3.000
 UOC  HCBA  CCB  HCB   106.05  3.000
 UOC  HCBA  CCB  CCA   109.37  3.000
 UOC  HCB   CCB  CCA   109.35  3.000
 UOC  HCBA  CCB  CCC   109.33  3.000
 UOC  HCB   CCB  CCC   109.47  3.000
 UOC  CCA   CCB  CCC   113.02  3.000
 UOC  HCAA  CCA  HCA   106.00  3.000
 UOC  HCAA  CCA  CBZ   109.57  3.000
 UOC  HCA   CCA  CBZ   109.35  3.000
 UOC  HCAA  CCA  CCB   109.31  3.000
 UOC  HCA   CCA  CCB   109.24  3.000
 UOC  CBZ   CCA  CCB   113.13  3.000
 UOC  HBZA  CBZ  HBZ   106.34  3.000
 UOC  HBZA  CBZ  CBY   109.88  3.000
 UOC  HBZ   CBZ  CBY   109.73  3.000
 UOC  HBZA  CBZ  CCA   109.35  3.000
 UOC  HBZ   CBZ  CCA   109.49  3.000
 UOC  CBY   CBZ  CCA   111.89  3.000
 UOC  HBYA  CBY  HBY   104.53  3.000
 UOC  HBYA  CBY  CBX   108.09  3.000
 UOC  HBY   CBY  CBX   106.74  3.000
 UOC  HBYA  CBY  CBZ   110.89  3.000
 UOC  HBY   CBY  CBZ   110.36  3.000
 UOC  CBX   CBY  CBZ   115.58  3.000
 UOC  CBW   CBX  OCH   121.96  3.000
 UOC  CBW   CBX  CBY   115.58  3.000
 UOC  OCH   CBX  CBY   122.45  3.000
 UOC  HBWB  CBW  HBWA  108.30  3.000
 UOC  HBWB  CBW  HBW   109.77  3.000
 UOC  HBWA  CBW  HBW   106.73  3.000
 UOC  HBWB  CBW  CBX   111.67  3.000
 UOC  HBWA  CBW  CBX   108.58  3.000
 UOC  HBW   CBW  CBX   111.60  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
 UOC  Var_01  CCD  CCE  CCF  CCG  -179.78  30.0  3
 UOC  Var_02  CCC  CCD  CCE  CCF  -179.82  30.0  3
 UOC  Var_03  CCB  CCC  CCD  CCE  -179.14  30.0  3
 UOC  Var_04  CCA  CCB  CCC  CCD  -179.77  30.0  3
 UOC  Var_05  CBZ  CCA  CCB  CCC  -178.60  30.0  3
 UOC  Var_06  CBY  CBZ  CCA  CCB  -179.63  30.0  3
 UOC  Var_07  CBX  CBY  CBZ  CCA  -178.04  30.0  3
 UOC  Var_08  OCH  CBX  CBY  CBZ     8.08  30.0  3
 UOC  Var_09  HCG  CCG  CCF  CCE   -59.94  30.0  3
 UOC  Var_10  HBW  CBW  CBX  CBY   -38.11  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
 UOC  plan-1  CBY  0.020
 UOC  plan-1  CBX  0.020
 UOC  plan-1  OCH  0.020
 UOC  plan-1  CBW  0.020

