# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 08:55:32 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: icosanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCC(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
 DCR  DCR  'icosanoic acid           '  ligand  62  22  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DCR
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
 DCR  O1    O  OH1   0  -0.599  -11.9374  -0.7141  -0.0057
 DCR  C1    C  C     0   0.549  -10.8914   0.1090  -0.0048
 DCR  O2    O  O     0  -0.446  -11.0043   1.3097   0.0060
 DCR  C2    C  CH2   0  -0.580   -9.5900  -0.6430  -0.0189
 DCR  C3    C  CH2   0  -0.418   -8.3591   0.2487  -0.0091
 DCR  C4    C  CH2   0  -0.415   -7.0722  -0.5671  -0.0205
 DCR  C5    C  CH2   0  -0.413   -5.8194   0.2995  -0.0125
 DCR  C6    C  CH2   0  -0.412   -4.5310  -0.5135  -0.0177
 DCR  C7    C  CH2   0  -0.412   -3.2743   0.3480  -0.0079
 DCR  C8    C  CH2   0  -0.412   -1.9876  -0.4681  -0.0188
 DCR  C9    C  CH2   0  -0.412   -0.7283   0.3898  -0.0061
 DCR  C10   C  CH2   0  -0.412    0.5561  -0.4299  -0.0139
 DCR  C11   C  CH2   0  -0.412    1.8180   0.4240  -0.0011
 DCR  C12   C  CH2   0  -0.412    3.1002  -0.3991  -0.0176
 DCR  C13   C  CH2   0  -0.412    4.3644   0.4517  -0.0032
 DCR  C14   C  CH2   0  -0.412    5.6441  -0.3751  -0.0167
 DCR  C15   C  CH2   0  -0.412    6.9110   0.4716  -0.0028
 DCR  C16   C  CH2   0  -0.411    8.1881  -0.3595  -0.0172
 DCR  C17   C  CH2   0  -0.412    9.4579   0.4828  -0.0044
 DCR  C18   C  CH2   0  -0.406   10.7317  -0.3531  -0.0180
 DCR  C19   C  CH2   0  -0.419   12.0059   0.4828  -0.0059
 DCR  C20   C  CH3   0  -0.662   13.2676  -0.3696  -0.0199
 DCR  HO1   H  HOH1  0   0.478  -12.7601  -0.2027   0.0045
 DCR  H2    H  HCH2  0   0.275   -9.5798  -1.3197   0.8419
 DCR  H2A   H  HCH2  0   0.275   -9.5844  -1.2941  -0.8993
 DCR  H3    H  HCH2  0   0.225   -8.3751   0.9144  -0.8764
 DCR  H3A   H  HCH2  0   0.224   -8.3732   0.8916   0.8754
 DCR  H4    H  HCH2  0   0.212   -7.0560  -1.2353   0.8476
 DCR  H4A   H  HCH2  0   0.212   -7.0586  -1.2165  -0.9030
 DCR  H5    H  HCH2  0   0.209   -5.8329   0.9652  -0.8828
 DCR  H5A   H  HCH2  0   0.209   -5.8343   0.9517   0.8680
 DCR  H6    H  HCH2  0   0.207   -4.5196  -1.1804   0.8518
 DCR  H6A   H  HCH2  0   0.207   -4.5170  -1.1656  -0.8984
 DCR  H7    H  HCH2  0   0.206   -3.2867   1.0183  -0.8748
 DCR  H7A   H  HCH2  0   0.206   -3.2858   0.9960   0.8759
 DCR  H8    H  HCH2  0   0.206   -1.9770  -1.1395   0.8474
 DCR  H8A   H  HCH2  0   0.206   -1.9763  -1.1156  -0.9030
 DCR  H9    H  HCH2  0   0.206   -0.7369   1.0600  -0.8732
 DCR  H9A   H  HCH2  0   0.206   -0.7398   1.0382   0.8774
 DCR  H10   H  HCH2  0   0.206    0.5634  -1.0995   0.8538
 DCR  H10A  H  HCH2  0   0.206    0.5666  -1.0795  -0.8966
 DCR  H11   H  HCH2  0   0.206    1.8084   1.0992  -0.8643
 DCR  H11A  H  HCH2  0   0.206    1.8114   1.0676   0.8860
 DCR  H12   H  HCH2  0   0.206    3.1084  -1.0740   0.8459
 DCR  H12A  H  HCH2  0   0.206    3.1065  -1.0429  -0.9045
 DCR  H13   H  HCH2  0   0.206    4.3583   1.1255  -0.8675
 DCR  H13A  H  HCH2  0   0.206    4.3579   1.0966   0.8830
 DCR  H14   H  HCH2  0   0.206    5.6494  -1.0491   0.8474
 DCR  H14A  H  HCH2  0   0.206    5.6494  -1.0200  -0.9029
 DCR  H15   H  HCH2  0   0.206    6.9066   1.1454  -0.8670
 DCR  H15A  H  HCH2  0   0.206    6.9072   1.1164   0.8834
 DCR  H16   H  HCH2  0   0.206    8.1916  -1.0332   0.8472
 DCR  H16A  H  HCH2  0   0.206    8.1905  -1.0047  -0.9032
 DCR  H17   H  HCH2  0   0.206    9.4560   1.1559  -0.8692
 DCR  H17A  H  HCH2  0   0.206    9.4564   1.1284   0.8812
 DCR  H18   H  HCH2  0   0.205   10.7332  -1.0266   0.8468
 DCR  H18A  H  HCH2  0   0.205   10.7321  -0.9996  -0.9031
 DCR  H19   H  HCH2  0   0.210   12.0062   1.1547  -0.8700
 DCR  H19A  H  HCH2  0   0.210   12.0072   1.1272   0.8789
 DCR  H20   H  HCH3  0   0.225   14.1701   0.2428  -0.0086
 DCR  H20A  H  HCH3  0   0.215   13.3050  -1.0295   0.8491
 DCR  H20B  H  HCH3  0   0.215   13.3064  -0.9984  -0.9117

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
 DCR  C1   O1    single  1.331  0.020  1.331
 DCR  O1   HO1   single  0.850  0.020  0.980
 DCR  C2   C1    single  1.503  0.020  1.503
 DCR  O2   C1    double  1.206  0.020  1.206
 DCR  C3   C2    single  1.520  0.020  1.520
 DCR  C2   H2    single  0.970  0.020  1.090
 DCR  C2   H2A   single  0.970  0.020  1.090
 DCR  C4   C3    single  1.524  0.020  1.524
 DCR  C3   H3    single  0.970  0.020  1.090
 DCR  C3   H3A   single  0.970  0.020  1.090
 DCR  C4   C5    single  1.523  0.020  1.523
 DCR  C4   H4    single  0.970  0.020  1.090
 DCR  C4   H4A   single  0.970  0.020  1.090
 DCR  C6   C5    single  1.523  0.020  1.523
 DCR  C5   H5    single  0.970  0.020  1.090
 DCR  C5   H5A   single  0.970  0.020  1.090
 DCR  C6   C7    single  1.524  0.020  1.524
 DCR  C6   H6    single  0.970  0.020  1.090
 DCR  C6   H6A   single  0.970  0.020  1.090
 DCR  C8   C7    single  1.524  0.020  1.524
 DCR  C7   H7    single  0.970  0.020  1.090
 DCR  C7   H7A   single  0.970  0.020  1.090
 DCR  C9   C8    single  1.524  0.020  1.524
 DCR  C8   H8    single  0.970  0.020  1.090
 DCR  C8   H8A   single  0.970  0.020  1.090
 DCR  C10  C9    single  1.524  0.020  1.524
 DCR  C9   H9    single  0.970  0.020  1.090
 DCR  C9   H9A   single  0.970  0.020  1.090
 DCR  C11  C10   single  1.524  0.020  1.524
 DCR  C10  H10   single  0.970  0.020  1.090
 DCR  C10  H10A  single  0.970  0.020  1.090
 DCR  C12  C11   single  1.524  0.020  1.524
 DCR  C11  H11   single  0.970  0.020  1.090
 DCR  C11  H11A  single  0.970  0.020  1.090
 DCR  C13  C12   single  1.524  0.020  1.524
 DCR  C12  H12   single  0.970  0.020  1.090
 DCR  C12  H12A  single  0.970  0.020  1.090
 DCR  C14  C13   single  1.524  0.020  1.524
 DCR  C13  H13   single  0.970  0.020  1.090
 DCR  C13  H13A  single  0.970  0.020  1.090
 DCR  C15  C14   single  1.524  0.020  1.524
 DCR  C14  H14   single  0.970  0.020  1.090
 DCR  C14  H14A  single  0.970  0.020  1.090
 DCR  C15  C16   single  1.524  0.020  1.524
 DCR  C15  H15   single  0.970  0.020  1.090
 DCR  C15  H15A  single  0.970  0.020  1.090
 DCR  C16  C17   single  1.524  0.020  1.524
 DCR  C16  H16   single  0.970  0.020  1.090
 DCR  C16  H16A  single  0.970  0.020  1.090
 DCR  C18  C17   single  1.524  0.020  1.524
 DCR  C17  H17   single  0.970  0.020  1.090
 DCR  C17  H17A  single  0.970  0.020  1.090
 DCR  C18  C19   single  1.524  0.020  1.524
 DCR  C18  H18   single  0.970  0.020  1.090
 DCR  C18  H18A  single  0.970  0.020  1.090
 DCR  C20  C19   single  1.523  0.020  1.523
 DCR  C19  H19   single  0.970  0.020  1.090
 DCR  C19  H19A  single  0.970  0.020  1.090
 DCR  C20  H20   single  0.970  0.020  1.090
 DCR  C20  H20A  single  0.970  0.020  1.090
 DCR  C20  H20B  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
 DCR  HO1   O1   C1    109.93  3.000
 DCR  C2    C1   O2    125.39  3.000
 DCR  O2    C1   O1    122.83  3.000
 DCR  C2    C1   O1    111.78  3.000
 DCR  H2A   C2   H2    105.34  3.000
 DCR  H2A   C2   C3    110.48  3.000
 DCR  H2    C2   C3    110.49  3.000
 DCR  H2A   C2   C1    108.02  3.000
 DCR  H2    C2   C1    108.05  3.000
 DCR  C3    C2   C1    114.06  3.000
 DCR  H3A   C3   H3    106.46  3.000
 DCR  H3A   C3   C4    109.37  3.000
 DCR  H3    C3   C4    109.41  3.000
 DCR  H3A   C3   C2    109.86  3.000
 DCR  H3    C3   C2    109.89  3.000
 DCR  C4    C3   C2    111.70  3.000
 DCR  H4A   C4   H4    106.05  3.000
 DCR  H4A   C4   C5    109.34  3.000
 DCR  H4    C4   C5    109.31  3.000
 DCR  H4A   C4   C3    109.50  3.000
 DCR  H4    C4   C3    109.46  3.000
 DCR  C5    C4   C3    112.96  3.000
 DCR  H5A   C5   H5    106.05  3.000
 DCR  H5A   C5   C6    109.38  3.000
 DCR  H5    C5   C6    109.38  3.000
 DCR  H5A   C5   C4    109.37  3.000
 DCR  H5    C5   C4    109.35  3.000
 DCR  C6    C5   C4    113.08  3.000
 DCR  H6A   C6   H6    105.99  3.000
 DCR  H6A   C6   C7    109.34  3.000
 DCR  H6    C6   C7    109.29  3.000
 DCR  H6A   C6   C5    109.33  3.000
 DCR  H6    C6   C5    109.32  3.000
 DCR  C7    C6   C5    113.32  3.000
 DCR  H7A   C7   H7    106.03  3.000
 DCR  H7A   C7   C8    109.35  3.000
 DCR  H7    C7   C8    109.36  3.000
 DCR  H7A   C7   C6    109.32  3.000
 DCR  H7    C7   C6    109.35  3.000
 DCR  C8    C7   C6    113.18  3.000
 DCR  H8A   C8   H8    105.99  3.000
 DCR  H8A   C8   C9    109.31  3.000
 DCR  H8    C8   C9    109.29  3.000
 DCR  H8A   C8   C7    109.32  3.000
 DCR  H8    C8   C7    109.31  3.000
 DCR  C9    C8   C7    113.35  3.000
 DCR  H9A   C9   H9    106.02  3.000
 DCR  H9A   C9   C10   109.34  3.000
 DCR  H9    C9   C10   109.37  3.000
 DCR  H9A   C9   C8    109.33  3.000
 DCR  H9    C9   C8    109.34  3.000
 DCR  C10   C9   C8    113.19  3.000
 DCR  H10A  C10  H10   105.99  3.000
 DCR  H10A  C10  C11   109.32  3.000
 DCR  H10   C10  C11   109.28  3.000
 DCR  H10A  C10  C9    109.33  3.000
 DCR  H10   C10  C9    109.28  3.000
 DCR  C11   C10  C9    113.36  3.000
 DCR  H11A  C11  H11   106.00  3.000
 DCR  H11A  C11  C12   109.33  3.000
 DCR  H11   C11  C12   109.37  3.000
 DCR  H11A  C11  C10   109.32  3.000
 DCR  H11   C11  C10   109.35  3.000
 DCR  C12   C11  C10   113.21  3.000
 DCR  H12A  C12  H12   106.01  3.000
 DCR  H12A  C12  C13   109.32  3.000
 DCR  H12   C12  C13   109.28  3.000
 DCR  H12A  C12  C11   109.33  3.000
 DCR  H12   C12  C11   109.29  3.000
 DCR  C13   C12  C11   113.35  3.000
 DCR  H13A  C13  H13   106.02  3.000
 DCR  H13A  C13  C14   109.35  3.000
 DCR  H13   C13  C14   109.35  3.000
 DCR  H13A  C13  C12   109.34  3.000
 DCR  H13   C13  C12   109.34  3.000
 DCR  C14   C13  C12   113.19  3.000
 DCR  H14A  C14  H14   106.00  3.000
 DCR  H14A  C14  C15   109.29  3.000
 DCR  H14   C14  C15   109.30  3.000
 DCR  H14A  C14  C13   109.30  3.000
 DCR  H14   C14  C13   109.32  3.000
 DCR  C15   C14  C13   113.37  3.000
 DCR  H15A  C15  H15   106.01  3.000
 DCR  H15A  C15  C16   109.36  3.000
 DCR  H15   C15  C16   109.34  3.000
 DCR  H15A  C15  C14   109.36  3.000
 DCR  H15   C15  C14   109.34  3.000
 DCR  C16   C15  C14   113.19  3.000
 DCR  H16A  C16  H16   106.00  3.000
 DCR  H16A  C16  C17   109.29  3.000
 DCR  H16   C16  C17   109.30  3.000
 DCR  H16A  C16  C15   109.31  3.000
 DCR  H16   C16  C15   109.30  3.000
 DCR  C17   C16  C15   113.38  3.000
 DCR  H17A  C17  H17   106.01  3.000
 DCR  H17A  C17  C18   109.36  3.000
 DCR  H17   C17  C18   109.35  3.000
 DCR  H17A  C17  C16   109.35  3.000
 DCR  H17   C17  C16   109.36  3.000
 DCR  C18   C17  C16   113.16  3.000
 DCR  H18A  C18  H18   105.94  3.000
 DCR  H18A  C18  C19   109.24  3.000
 DCR  H18   C18  C19   109.24  3.000
 DCR  H18A  C18  C17   109.34  3.000
 DCR  H18   C18  C17   109.34  3.000
 DCR  C19   C18  C17   113.46  3.000
 DCR  H19A  C19  H19   106.07  3.000
 DCR  H19A  C19  C20   109.64  3.000
 DCR  H19   C19  C20   109.64  3.000
 DCR  H19A  C19  C18   109.29  3.000
 DCR  H19   C19  C18   109.30  3.000
 DCR  C20   C19  C18   112.69  3.000
 DCR  H20B  C20  H20A  107.51  3.000
 DCR  H20B  C20  H20   107.61  3.000
 DCR  H20A  C20  H20   107.62  3.000
 DCR  H20B  C20  C19   111.06  3.000
 DCR  H20A  C20  C19   111.06  3.000
 DCR  H20   C20  C19   111.79  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
 DCR  CONST_01  HO1  O1   C1   O2      0.00   0.0  0
 DCR  Var_01    C3   C2   C1   O1   -179.61  30.0  2
 DCR  Var_02    C4   C3   C2   C1    179.86  30.0  1
 DCR  Var_03    C5   C4   C3   C2    179.94  30.0  1
 DCR  Var_04    C6   C5   C4   C3    179.75  30.0  3
 DCR  Var_05    C7   C6   C5   C4   -179.92  30.0  1
 DCR  Var_06    C8   C7   C6   C5   -179.77  30.0  3
 DCR  Var_07    C9   C8   C7   C6   -179.89  30.0  1
 DCR  Var_08    C10  C9   C8   C7    179.87  30.0  1
 DCR  Var_09    C11  C10  C9   C8   -179.99  30.0  1
 DCR  Var_10    C12  C11  C10  C9   -179.64  30.0  1
 DCR  Var_11    C13  C12  C11  C10  -179.93  30.0  1
 DCR  Var_12    C14  C13  C12  C11   179.87  30.0  1
 DCR  Var_13    C15  C14  C13  C12   179.99  30.0  1
 DCR  Var_14    C16  C15  C14  C13  -179.96  30.0  1
 DCR  Var_15    C17  C16  C15  C14   179.96  30.0  3
 DCR  Var_16    C18  C17  C16  C15   179.96  30.0  3
 DCR  Var_17    C19  C18  C17  C16   179.98  30.0  1
 DCR  Var_18    C20  C19  C18  C17  -179.99  30.0  3
 DCR  Var_19    H20  C20  C19  C18  -179.86  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
 DCR  plan-1  O1   0.020
 DCR  plan-1  C1   0.020
 DCR  plan-1  O2   0.020
 DCR  plan-1  C2   0.020
 DCR  plan-1  HO1  0.020

