# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 01:02:08 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: decyl formate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCOC=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
 DFD  DFD  'decyl formate            '  ligand  35  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DFD
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
 DFD  C11   C  CH3   0  -0.662   7.5955  -0.3934   0.0068
 DFD  C10   C  CH2   0  -0.419   6.3351   0.4609   0.0116
 DFD  C9    C  CH2   0  -0.406   5.0592  -0.3727   0.0067
 DFD  C8    C  CH2   0  -0.412   3.7877   0.4668   0.0099
 DFD  C7    C  CH2   0  -0.412   2.5150  -0.3710  -0.0002
 DFD  C6    C  CH2   0  -0.413   1.2430   0.4678   0.0005
 DFD  C5    C  CH2   0  -0.413  -0.0289  -0.3707  -0.0186
 DFD  C4    C  CH2   0  -0.429  -1.2970   0.4738  -0.0239
 DFD  C3    C  CH2   0  -0.464  -2.5665  -0.3698  -0.0566
 DFD  C2    C  CH2   0  -0.167  -3.7994   0.5050  -0.0758
 DFD  O2    O  O2    0  -0.423  -4.9636  -0.3372  -0.1383
 DFD  C1    C  C1    0   0.306  -6.1337   0.2336   0.0775
 DFD  O1    O  O     0  -0.423  -7.1600  -0.3843   0.0085
 DFD  H111  H  HCH3  0   0.225   8.4986   0.2181   0.0112
 DFD  H112  H  HCH3  0   0.215   7.6327  -1.0435   0.8831
 DFD  H113  H  HCH3  0   0.216   7.6332  -1.0318  -0.8781
 DFD  H101  H  HCH2  0   0.210   6.3367   1.1145   0.8896
 DFD  H102  H  HCH2  0   0.210   6.3371   1.1238  -0.8594
 DFD  H91   H  HCH2  0   0.206   5.0591  -1.0280  -0.8719
 DFD  H92   H  HCH2  0   0.206   5.0581  -1.0371   0.8785
 DFD  H81   H  HCH2  0   0.206   3.7857   1.1198   0.8900
 DFD  H82   H  HCH2  0   0.206   3.7905   1.1326  -0.8606
 DFD  H71   H  HCH2  0   0.207   2.5181  -1.0242  -0.8802
 DFD  H72   H  HCH2  0   0.207   2.5113  -1.0365   0.8705
 DFD  H61   H  HCH2  0   0.208   1.2367   1.1175   0.8829
 DFD  H62   H  HCH2  0   0.208   1.2492   1.1364  -0.8677
 DFD  H51   H  HCH2  0   0.211  -0.0223  -1.0208  -0.9004
 DFD  H52   H  HCH2  0   0.212  -0.0395  -1.0373   0.8508
 DFD  H41   H  HCH2  0   0.219  -1.3070   1.1186   0.8615
 DFD  H42   H  HCH2  0   0.218  -1.2808   1.1442  -0.8899
 DFD  H31   H  HCH2  0   0.234  -2.5581  -1.0108  -0.9429
 DFD  H32   H  HCH2  0   0.234  -2.5964  -1.0278   0.8167
 DFD  H21   H  HCH2  0   0.240  -3.8416   1.1288   0.8215
 DFD  H22   H  HCH2  0   0.240  -3.7881   1.1646  -0.9472
 DFD  H1    H  H     0   0.199  -6.0842   1.3050   0.3265

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
 DFD  C11  C10   single  1.523  0.020  1.523
 DFD  C11  H111  single  0.970  0.020  1.090
 DFD  C11  H112  single  0.970  0.020  1.090
 DFD  C11  H113  single  0.970  0.020  1.090
 DFD  C10  C9    single  1.524  0.020  1.524
 DFD  C10  H101  single  0.970  0.020  1.090
 DFD  C10  H102  single  0.970  0.020  1.090
 DFD  C9   C8    single  1.524  0.020  1.524
 DFD  C9   H91   single  0.970  0.020  1.090
 DFD  C9   H92   single  0.970  0.020  1.090
 DFD  C8   C7    single  1.524  0.020  1.524
 DFD  C8   H81   single  0.970  0.020  1.090
 DFD  C8   H82   single  0.970  0.020  1.090
 DFD  C7   C6    single  1.524  0.020  1.524
 DFD  C7   H71   single  0.970  0.020  1.090
 DFD  C7   H72   single  0.970  0.020  1.090
 DFD  C6   C5    single  1.524  0.020  1.524
 DFD  C6   H61   single  0.970  0.020  1.090
 DFD  C6   H62   single  0.970  0.020  1.090
 DFD  C5   C4    single  1.524  0.020  1.524
 DFD  C5   H51   single  0.970  0.020  1.090
 DFD  C5   H52   single  0.970  0.020  1.090
 DFD  C4   C3    single  1.525  0.020  1.525
 DFD  C4   H41   single  0.970  0.020  1.090
 DFD  C4   H42   single  0.970  0.020  1.090
 DFD  C3   C2    single  1.512  0.020  1.512
 DFD  C3   H31   single  0.970  0.020  1.090
 DFD  C3   H32   single  0.970  0.020  1.090
 DFD  C2   O2    single  1.438  0.020  1.438
 DFD  C2   H21   single  0.970  0.020  1.090
 DFD  C2   H22   single  0.970  0.020  1.090
 DFD  O2   C1    single  1.320  0.020  1.320
 DFD  C1   O1    double  1.200  0.020  1.200
 DFD  C1   H1    single  0.930  0.020  1.080

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
 DFD  H113  C11  H112  107.53  3.000
 DFD  H113  C11  H111  107.61  3.000
 DFD  H112  C11  H111  107.60  3.000
 DFD  H113  C11  C10   111.06  3.000
 DFD  H112  C11  C10   111.08  3.000
 DFD  H111  C11  C10   111.77  3.000
 DFD  H102  C10  H101  106.06  3.000
 DFD  H102  C10  C9    109.28  3.000
 DFD  H101  C10  C9    109.30  3.000
 DFD  H102  C10  C11   109.62  3.000
 DFD  H101  C10  C11   109.66  3.000
 DFD  C9    C10  C11   112.71  3.000
 DFD  H92   C9   H91   105.98  3.000
 DFD  H92   C9   C8    109.36  3.000
 DFD  H91   C9   C8    109.33  3.000
 DFD  H92   C9   C10   109.26  3.000
 DFD  H91   C9   C10   109.25  3.000
 DFD  C8    C9   C10   113.40  3.000
 DFD  H82   C8   H81   106.02  3.000
 DFD  H82   C8   C7    109.32  3.000
 DFD  H81   C8   C7    109.35  3.000
 DFD  H82   C8   C9    109.33  3.000
 DFD  H81   C8   C9    109.36  3.000
 DFD  C7    C8   C9    113.21  3.000
 DFD  H72   C7   H71   106.02  3.000
 DFD  H72   C7   C6    109.34  3.000
 DFD  H71   C7   C6    109.32  3.000
 DFD  H72   C7   C8    109.35  3.000
 DFD  H71   C7   C8    109.31  3.000
 DFD  C6    C7   C8    113.24  3.000
 DFD  H62   C6   H61   106.03  3.000
 DFD  H62   C6   C5    109.30  3.000
 DFD  H61   C6   C5    109.36  3.000
 DFD  H62   C6   C7    109.32  3.000
 DFD  H61   C6   C7    109.36  3.000
 DFD  C5    C6   C7    113.20  3.000
 DFD  H52   C5   H51   106.13  3.000
 DFD  H52   C5   C4    109.39  3.000
 DFD  H51   C5   C4    109.34  3.000
 DFD  H52   C5   C6    109.45  3.000
 DFD  H51   C5   C6    109.37  3.000
 DFD  C4    C5   C6    112.94  3.000
 DFD  H42   C4   H41   106.20  3.000
 DFD  H42   C4   C3    109.52  3.000
 DFD  H41   C4   C3    109.60  3.000
 DFD  H42   C4   C5    109.25  3.000
 DFD  H41   C4   C5    109.34  3.000
 DFD  C3    C4   C5    112.73  3.000
 DFD  H32   C3   H31   107.13  3.000
 DFD  H32   C3   C2    109.63  3.000
 DFD  H31   C3   C2    109.57  3.000
 DFD  H32   C3   C4    109.79  3.000
 DFD  H31   C3   C4    109.59  3.000
 DFD  C2    C3   C4    111.05  3.000
 DFD  H22   C2   H21   108.08  3.000
 DFD  H22   C2   O2    109.09  3.000
 DFD  H21   C2   O2    109.78  3.000
 DFD  H22   C2   C3    110.54  3.000
 DFD  H21   C2   C3    110.55  3.000
 DFD  O2    C2   C3    108.78  3.000
 DFD  C1    O2   C2    117.21  3.000
 DFD  H1    C1   O1    123.54  3.000
 DFD  H1    C1   O2    114.71  3.000
 DFD  O1    C1   O2    121.75  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
 DFD  Var_01  C8    C9   C10  C11  -179.93  30.0  3
 DFD  Var_02  C7    C8   C9   C10   179.79  30.0  3
 DFD  Var_03  C6    C7   C8   C9   -179.90  30.0  3
 DFD  Var_04  C5    C6   C7   C8    179.63  30.0  3
 DFD  Var_05  C4    C5   C6   C7   -179.75  30.0  3
 DFD  Var_06  C3    C4   C5   C6    179.45  30.0  3
 DFD  Var_07  C2    C3   C4   C5   -179.39  30.0  3
 DFD  Var_08  O2    C2   C3   C4    178.65  30.0  3
 DFD  Var_09  O1    C1   O2   C2    177.89  30.0  3
 DFD  Var_10  H111  C11  C10  C9   -179.95  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
 DFD  plan-1  O2  0.020
 DFD  plan-1  C1  0.020
 DFD  plan-1  O1  0.020
 DFD  plan-1  H1  0.020

