# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 15:00:43 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: 9-hydroxynonanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCCCC(O)=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
 ZEU  ZEU  '9-hydroxynonanoic acid   '  ligand  30  12  .  2021-08-25  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZEU
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
 ZEU  C1   C  C     0   0.532  38.4879  75.6480  83.3750
 ZEU  O1   O  OH1   0  -0.593  38.8996  74.5473  83.9987
 ZEU  O2   O  O     0  -0.448  39.2123  76.3072  82.6692
 ZEU  C2   C  CH2   0  -0.551  37.0479  75.9624  83.6672
 ZEU  C3   C  CH2   0  -0.442  36.8091  76.3114  85.1403
 ZEU  C4   C  CH2   0  -0.420  35.3512  76.6429  85.4430
 ZEU  C5   C  CH2   0  -0.430  34.8054  77.8440  84.6781
 ZEU  C6   C  CH2   0  -0.419  33.4135  78.2531  85.1491
 ZEU  C7   C  CH2   0  -0.420  32.7564  79.3319  84.2925
 ZEU  C8   C  CH2   0  -0.454  33.5067  80.6597  84.2907
 ZEU  C9   C  CH2   0  -0.155  32.7980  81.7652  83.5334
 ZEU  O3   O  OH1   0  -0.676  32.6913  81.4066  82.1706
 ZEU  H3O  H  HOH1  0   0.452  32.2392  82.1180  81.7088
 ZEU  H1O  H  HOH1  0   0.479  39.8356  74.3878  83.8059
 ZEU  H21  H  HCH2  0   0.263  36.7519  76.7906  83.0248
 ZEU  H22  H  HCH2  0   0.264  36.4335  75.0992  83.3942
 ZEU  H31  H  HCH2  0   0.241  37.1226  75.4764  85.7700
 ZEU  H32  H  HCH2  0   0.229  37.4369  77.1635  85.4180
 ZEU  H41  H  HCH2  0   0.215  34.7257  75.7667  85.2413
 ZEU  H42  H  HCH2  0   0.225  35.2627  76.8354  86.5168
 ZEU  H51  H  HCH2  0   0.216  35.5020  78.6822  84.7846
 ZEU  H52  H  HCH2  0   0.214  34.7628  77.6203  83.6072
 ZEU  H61  H  HCH2  0   0.217  32.7682  77.3688  85.1527
 ZEU  H62  H  HCH2  0   0.208  33.4672  78.5920  86.1895
 ZEU  H71  H  HCH2  0   0.214  32.6537  78.9620  83.2683
 ZEU  H72  H  HCH2  0   0.214  31.7381  79.5030  84.6576
 ZEU  H81  H  HCH2  0   0.218  33.6431  81.0019  85.3216
 ZEU  H82  H  HCH2  0   0.222  34.5124  80.5321  83.8789
 ZEU  H91  H  HCH2  0   0.185  31.8076  81.9316  83.9797
 ZEU  H92  H  HCH2  0   0.200  33.3601  82.7006  83.6532

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
 ZEU  C1   O1   single  1.330  0.020  1.330
 ZEU  C1   O2   double  1.207  0.020  1.207
 ZEU  C1   C2   single  1.503  0.020  1.503
 ZEU  O1   H1O  single  0.850  0.020  0.980
 ZEU  C2   C3   single  1.533  0.020  1.533
 ZEU  C2   H21  single  0.970  0.020  1.090
 ZEU  C2   H22  single  0.970  0.020  1.090
 ZEU  C3   C4   single  1.525  0.020  1.525
 ZEU  C3   H31  single  0.970  0.020  1.090
 ZEU  C3   H32  single  0.970  0.020  1.090
 ZEU  C4   C5   single  1.525  0.020  1.525
 ZEU  C4   H41  single  0.970  0.020  1.090
 ZEU  C4   H42  single  0.970  0.020  1.090
 ZEU  C5   C6   single  1.525  0.020  1.525
 ZEU  C5   H51  single  0.970  0.020  1.090
 ZEU  C5   H52  single  0.970  0.020  1.090
 ZEU  C6   C7   single  1.526  0.020  1.526
 ZEU  C6   H61  single  0.970  0.020  1.090
 ZEU  C6   H62  single  0.970  0.020  1.090
 ZEU  C7   C8   single  1.525  0.020  1.525
 ZEU  C7   H71  single  0.970  0.020  1.090
 ZEU  C7   H72  single  0.970  0.020  1.090
 ZEU  C8   C9   single  1.516  0.020  1.516
 ZEU  C8   H81  single  0.970  0.020  1.090
 ZEU  C8   H82  single  0.970  0.020  1.090
 ZEU  C9   O3   single  1.413  0.020  1.413
 ZEU  C9   H91  single  0.970  0.020  1.090
 ZEU  C9   H92  single  0.970  0.020  1.090
 ZEU  H3O  O3   single  0.850  0.020  0.980

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
 ZEU  C2   C1  O2   125.06  3.000
 ZEU  C2   C1  O1   112.24  3.000
 ZEU  O2   C1  O1   122.69  3.000
 ZEU  H1O  O1  C1   109.99  3.000
 ZEU  H22  C2  H21  107.46  3.000
 ZEU  H22  C2  C3   109.39  3.000
 ZEU  H21  C2  C3   110.58  3.000
 ZEU  H22  C2  C1   108.94  3.000
 ZEU  H21  C2  C1   107.75  3.000
 ZEU  C3   C2  C1   112.57  3.000
 ZEU  H32  C3  H31  106.53  3.000
 ZEU  H32  C3  C4   109.19  3.000
 ZEU  H31  C3  C4   109.04  3.000
 ZEU  H32  C3  C2   109.38  3.000
 ZEU  H31  C3  C2   109.60  3.000
 ZEU  C4   C3  C2   112.90  3.000
 ZEU  H42  C4  H41  105.97  3.000
 ZEU  H42  C4  C5   108.94  3.000
 ZEU  H41  C4  C5   109.47  3.000
 ZEU  H42  C4  C3   108.07  3.000
 ZEU  H41  C4  C3   109.60  3.000
 ZEU  C5   C4  C3   114.44  3.000
 ZEU  H52  C5  H51  106.04  3.000
 ZEU  H52  C5  C6   108.74  3.000
 ZEU  H51  C5  C6   110.19  3.000
 ZEU  H52  C5  C4   110.09  3.000
 ZEU  H51  C5  C4   109.05  3.000
 ZEU  C6   C5  C4   112.52  3.000
 ZEU  H62  C6  H61  106.00  3.000
 ZEU  H62  C6  C7   109.60  3.000
 ZEU  H61  C6  C7   108.61  3.000
 ZEU  H62  C6  C5   109.36  3.000
 ZEU  H61  C6  C5   108.81  3.000
 ZEU  C7   C6  C5   114.15  3.000
 ZEU  H72  C7  H71  106.12  3.000
 ZEU  H72  C7  C8   108.77  3.000
 ZEU  H71  C7  C8   109.85  3.000
 ZEU  H72  C7  C6   108.88  3.000
 ZEU  H71  C7  C6   109.08  3.000
 ZEU  C8   C7  C6   113.85  3.000
 ZEU  H82  C8  H81  106.04  3.000
 ZEU  H82  C8  C9   109.07  3.000
 ZEU  H81  C8  C9   107.50  3.000
 ZEU  H82  C8  C7   110.55  3.000
 ZEU  H81  C8  C7   109.41  3.000
 ZEU  C9   C8  C7   113.92  3.000
 ZEU  H92  C9  H91  106.74  3.000
 ZEU  H92  C9  O3   111.11  3.000
 ZEU  H91  C9  O3   111.23  3.000
 ZEU  H92  C9  C8   109.12  3.000
 ZEU  H91  C9  C8   109.20  3.000
 ZEU  O3   C9  C8   109.39  3.000
 ZEU  H3O  O3  C9   108.12  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
 ZEU  CONST_01  H1O  O1  C1  O2     0.00   0.0  0
 ZEU  Var_01    C4   C3  C2  C1   179.53  30.0  3
 ZEU  Var_02    C3   C2  C1  O1    65.14  30.0  3
 ZEU  Var_03    C5   C4  C3  C2   -60.89  30.0  3
 ZEU  Var_04    C6   C5  C4  C3  -172.21  30.0  3
 ZEU  Var_05    C7   C6  C5  C4  -172.47  30.0  3
 ZEU  Var_06    C8   C7  C6  C5   -62.82  30.0  3
 ZEU  Var_07    C9   C8  C7  C6  -175.28  30.0  3
 ZEU  Var_08    O3   C9  C8  C7   -62.99  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
 ZEU  plan-1  C1   0.020
 ZEU  plan-1  O1   0.020
 ZEU  plan-1  O2   0.020
 ZEU  plan-1  C2   0.020
 ZEU  plan-1  H1O  0.020

