# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 22:59:12 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: decanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(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
 CRC  CRC  'decanoic acid            '  ligand  31  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CRC
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
 CRC  O1    O  OC    -1  -0.635  -0.7193   0.0600  -5.6984
 CRC  C1    C  C      0   0.410   0.0349  -0.0050  -4.7037
 CRC  O2    O  O      0  -0.610   1.2784  -0.0918  -4.7280
 CRC  C2    C  CH2    0  -0.581  -0.6607   0.0205  -3.3311
 CRC  C3    C  CH2    0  -0.402   0.2488   0.0108  -2.1131
 CRC  C4    C  CH2    0  -0.409  -0.5282   0.0212  -0.8018
 CRC  C5    C  CH2    0  -0.410   0.3639   0.0132   0.4336
 CRC  C6    C  CH2    0  -0.410  -0.4213   0.0130   1.7393
 CRC  C7    C  CH2    0  -0.411   0.4627   0.0073   2.9806
 CRC  C8    C  CH2    0  -0.406  -0.3311   0.0084   4.2806
 CRC  C9    C  CH2    0  -0.419   0.5450   0.0031   5.5278
 CRC  C10   C  CH3    0  -0.662  -0.2666   0.0095   6.8160
 CRC  H21   H  HCH2   0   0.216  -1.3443  -0.8362  -3.2827
 CRC  H22   H  HCH2   0   0.214  -1.3141   0.9003  -3.2948
 CRC  H31   H  HCH2   0   0.199   0.9180   0.8767  -2.1422
 CRC  H32   H  HCH2   0   0.200   0.8979  -0.8697  -2.1413
 CRC  H41   H  HCH2   0   0.201  -1.1978  -0.8464  -0.7683
 CRC  H42   H  HCH2   0   0.201  -1.1800   0.9023  -0.7701
 CRC  H51   H  HCH2   0   0.204   1.0277   0.8850   0.4077
 CRC  H52   H  HCH2   0   0.204   1.0180  -0.8655   0.4032
 CRC  H61   H  HCH2   0   0.205  -1.0828  -0.8606   1.7628
 CRC  H62   H  HCH2   0   0.205  -1.0789   0.8891   1.7673
 CRC  H71   H  HCH2   0   0.206   1.1259   0.8795   2.9582
 CRC  H72   H  HCH2   0   0.205   1.1182  -0.8708   2.9544
 CRC  H81   H  HCH2   0   0.205  -0.9940  -0.8643   4.3026
 CRC  H82   H  HCH2   0   0.205  -0.9877   0.8857   4.3046
 CRC  H91   H  HCH2   0   0.210   1.2097   0.8724   5.5067
 CRC  H92   H  HCH2   0   0.210   1.1963  -0.8764   5.5081
 CRC  H101  H  HCH3   0   0.225   0.3743   0.0070   7.6985
 CRC  H102  H  HCH3   0   0.215  -0.9049   0.8935   6.8739
 CRC  H103  H  HCH3   0   0.215  -0.9143  -0.8676   6.8761

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
 CRC  O1   C1    deloc   1.250  0.020  1.250
 CRC  C1   O2    deloc   1.247  0.020  1.247
 CRC  C1   C2    single  1.539  0.020  1.539
 CRC  C2   C3    single  1.520  0.020  1.520
 CRC  C2   H21   single  0.970  0.020  1.090
 CRC  C2   H22   single  0.970  0.020  1.090
 CRC  C3   C4    single  1.524  0.020  1.524
 CRC  C3   H31   single  0.970  0.020  1.090
 CRC  C3   H32   single  0.970  0.020  1.090
 CRC  C4   C5    single  1.524  0.020  1.524
 CRC  C4   H41   single  0.970  0.020  1.090
 CRC  C4   H42   single  0.970  0.020  1.090
 CRC  C5   C6    single  1.524  0.020  1.524
 CRC  C5   H51   single  0.970  0.020  1.090
 CRC  C5   H52   single  0.970  0.020  1.090
 CRC  C6   C7    single  1.524  0.020  1.524
 CRC  C6   H61   single  0.970  0.020  1.090
 CRC  C6   H62   single  0.970  0.020  1.090
 CRC  C7   C8    single  1.523  0.020  1.523
 CRC  C7   H71   single  0.970  0.020  1.090
 CRC  C7   H72   single  0.970  0.020  1.090
 CRC  C8   C9    single  1.524  0.020  1.524
 CRC  C8   H81   single  0.970  0.020  1.090
 CRC  C8   H82   single  0.970  0.020  1.090
 CRC  C9   C10   single  1.523  0.020  1.523
 CRC  C9   H91   single  0.970  0.020  1.090
 CRC  C9   H92   single  0.970  0.020  1.090
 CRC  C10  H101  single  0.970  0.020  1.090
 CRC  C10  H102  single  0.970  0.020  1.090
 CRC  C10  H103  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
 CRC  C2    C1   O2    117.99  3.000
 CRC  C2    C1   O1    115.86  3.000
 CRC  O2    C1   O1    126.15  3.000
 CRC  H22   C2   H21   104.70  3.000
 CRC  H22   C2   C3    109.58  3.000
 CRC  H21   C2   C3    109.42  3.000
 CRC  H22   C2   C1    108.19  3.000
 CRC  H21   C2   C1    107.94  3.000
 CRC  C3    C2   C1    116.37  3.000
 CRC  H32   C3   H31   105.86  3.000
 CRC  H32   C3   C4    109.27  3.000
 CRC  H31   C3   C4    109.21  3.000
 CRC  H32   C3   C2    109.84  3.000
 CRC  H31   C3   C2    109.84  3.000
 CRC  C4    C3   C2    112.60  3.000
 CRC  H42   C4   H41   105.79  3.000
 CRC  H42   C4   C5    109.20  3.000
 CRC  H41   C4   C5    109.18  3.000
 CRC  H42   C4   C3    109.47  3.000
 CRC  H41   C4   C3    109.40  3.000
 CRC  C5    C4   C3    113.51  3.000
 CRC  H52   C5   H51   106.00  3.000
 CRC  H52   C5   C6    109.35  3.000
 CRC  H51   C5   C6    109.42  3.000
 CRC  H52   C5   C4    109.34  3.000
 CRC  H51   C5   C4    109.34  3.000
 CRC  C6    C5   C4    113.14  3.000
 CRC  H62   C6   H61   105.93  3.000
 CRC  H62   C6   C7    109.29  3.000
 CRC  H61   C6   C7    109.25  3.000
 CRC  H62   C6   C5    109.33  3.000
 CRC  H61   C6   C5    109.24  3.000
 CRC  C7    C6   C5    113.52  3.000
 CRC  H72   C7   H71   105.97  3.000
 CRC  H72   C7   C8    109.43  3.000
 CRC  H71   C7   C8    109.40  3.000
 CRC  H72   C7   C6    109.30  3.000
 CRC  H71   C7   C6    109.35  3.000
 CRC  C8    C7   C6    113.14  3.000
 CRC  H82   C8   H81   105.93  3.000
 CRC  H82   C8   C9    109.22  3.000
 CRC  H81   C8   C9    109.18  3.000
 CRC  H82   C8   C7    109.36  3.000
 CRC  H81   C8   C7    109.37  3.000
 CRC  C9    C8   C7    113.50  3.000
 CRC  H92   C9   H91   106.05  3.000
 CRC  H92   C9   C10   109.62  3.000
 CRC  H91   C9   C10   109.67  3.000
 CRC  H92   C9   C8    109.27  3.000
 CRC  H91   C9   C8    109.30  3.000
 CRC  C10   C9   C8    112.70  3.000
 CRC  H103  C10  H102  107.50  3.000
 CRC  H103  C10  H101  107.59  3.000
 CRC  H102  C10  H101  107.60  3.000
 CRC  H103  C10  C9    111.06  3.000
 CRC  H102  C10  C9    111.10  3.000
 CRC  H101  C10  C9    111.80  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
 CRC  Var_01  C3    C2   C1  O1  -177.10  30.0  3
 CRC  Var_02  C4    C3   C2  C1  -179.33  30.0  3
 CRC  Var_03  C5    C4   C3  C2  -179.94  30.0  3
 CRC  Var_04  C6    C5   C4  C3  -179.56  30.0  3
 CRC  Var_05  C7    C6   C5  C4  -179.91  30.0  3
 CRC  Var_06  C8    C7   C6  C5   179.95  30.0  3
 CRC  Var_07  C9    C8   C7  C6  -179.98  30.0  3
 CRC  Var_08  C10   C9   C8  C7   179.79  30.0  3
 CRC  Var_09  H101  C10  C9  C8  -179.92  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
 CRC  plan-1  O1  0.020
 CRC  plan-1  C1  0.020
 CRC  plan-1  O2  0.020
 CRC  plan-1  C2  0.020

