# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 12:05:58 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: N-hexanoyl-L-homoserine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)N[C@@H](CCO)C(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
 C6L  C6L  'N-hexanoyl-L-homoserine  '  ligand  33  15  .  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_C6L
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
 C6L  O4    O  O      0  -0.516   0.3398  -0.2950   1.7173
 C6L  C5    C  C      0   0.564   0.3343   0.1329   0.5688
 C6L  C6    C  CH2    0  -0.582   1.5973   0.6246  -0.1106
 C6L  C7    C  CH2    0  -0.412   2.8597  -0.0766   0.3696
 C6L  C8    C  CH2    0  -0.409   4.1140   0.4865  -0.2859
 C6L  C9    C  CH2    0  -0.419   5.3944  -0.1746   0.2078
 C6L  C10   C  CH3    0  -0.662   6.6465   0.4048  -0.4353
 C6L  N1    N  NH1    0  -0.619  -0.7858   0.2685  -0.1559
 C6L  C3    C  CH1    0  -0.216  -2.0734  -0.2306   0.2638
 C6L  C4    C  C      0   0.418  -2.2634  -1.7401  -0.0541
 C6L  O2    O  O      0  -0.593  -1.3407  -2.3260  -0.6428
 C6L  O1    O  OC    -1  -0.616  -3.3480  -2.2250   0.3261
 C6L  C2    C  CH2    0  -0.481  -3.1884   0.6107  -0.3521
 C6L  C1    C  CH2    0  -0.131  -3.1349   2.0643   0.0789
 C6L  O3    O  OH1    0  -0.676  -4.2395   2.7420  -0.4849
 C6L  H6    H  HCH2   0   0.243   1.5054   0.5315  -1.1962
 C6L  H6A   H  HCH2   0   0.262   1.6810   1.6988   0.0905
 C6L  H7    H  HCH2   0   0.219   2.9428   0.0221   1.4545
 C6L  H7A   H  HCH2   0   0.219   2.7893  -1.1489   0.1624
 C6L  H8    H  HCH2   0   0.209   4.0434   0.3750  -1.3736
 C6L  H8A   H  HCH2   0   0.208   4.1684   1.5648  -0.0974
 C6L  H9    H  HCH2   0   0.211   5.4584  -0.0671   1.2954
 C6L  H9A   H  HCH2   0   0.212   5.3456  -1.2505   0.0136
 C6L  H10   H  HCH3   0   0.216   6.6303   0.2758  -1.5192
 C6L  H10A  H  HCH3   0   0.216   6.7336   1.4744  -0.2347
 C6L  H10B  H  HCH3   0   0.226   7.5498  -0.0765  -0.0589
 C6L  HN1   H  HNH1   0   0.383  -0.6811   0.4923  -1.1330
 C6L  H3    H  HCH1   0   0.238  -2.1278  -0.1215   1.3510
 C6L  H2    H  HCH2   0   0.223  -3.1440   0.5471  -1.4457
 C6L  H2A   H  HCH2   0   0.239  -4.1431   0.1799  -0.0480
 C6L  H1    H  HCH2   0   0.185  -3.1540   2.1129   1.1771
 C6L  H1A   H  HCH2   0   0.191  -2.1880   2.5169  -0.2396
 C6L  HO3   H  HOH1   0   0.451  -4.1719   3.6710  -0.2483

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
 C6L  C5   O4    double  1.226  0.020  1.226
 C6L  N1   C5    single  1.341  0.020  1.341
 C6L  C5   C6    single  1.516  0.020  1.516
 C6L  C7   C6    single  1.522  0.020  1.522
 C6L  C6   H6    single  0.970  0.020  1.090
 C6L  C6   H6A   single  0.970  0.020  1.090
 C6L  C8   C7    single  1.523  0.020  1.523
 C6L  C7   H7    single  0.970  0.020  1.090
 C6L  C7   H7A   single  0.970  0.020  1.090
 C6L  C8   C9    single  1.523  0.020  1.523
 C6L  C8   H8    single  0.970  0.020  1.090
 C6L  C8   H8A   single  0.970  0.020  1.090
 C6L  C9   C10   single  1.522  0.020  1.522
 C6L  C9   H9    single  0.970  0.020  1.090
 C6L  C9   H9A   single  0.970  0.020  1.090
 C6L  C10  H10   single  0.970  0.020  1.090
 C6L  C10  H10A  single  0.970  0.020  1.090
 C6L  C10  H10B  single  0.970  0.020  1.090
 C6L  C3   N1    single  1.443  0.020  1.443
 C6L  N1   HN1   single  0.860  0.020  1.020
 C6L  C2   C3    single  1.527  0.020  1.527
 C6L  C4   C3    single  1.554  0.020  1.554
 C6L  C3   H3    single  0.970  0.020  1.090
 C6L  O2   C4    deloc   1.241  0.020  1.241
 C6L  C4   O1    deloc   1.247  0.020  1.247
 C6L  C1   C2    single  1.517  0.020  1.517
 C6L  C2   H2    single  0.970  0.020  1.090
 C6L  C2   H2A   single  0.970  0.020  1.090
 C6L  O3   C1    single  1.413  0.020  1.413
 C6L  C1   H1    single  0.970  0.020  1.090
 C6L  C1   H1A   single  0.970  0.020  1.090
 C6L  O3   HO3   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
 C6L  N1    C5   C6    114.90  3.000
 C6L  C6    C5   O4    121.96  3.000
 C6L  N1    C5   O4    123.05  3.000
 C6L  H6A   C6   H6    105.79  3.000
 C6L  H6A   C6   C7    109.29  3.000
 C6L  H6    C6   C7    110.11  3.000
 C6L  H6A   C6   C5    107.42  3.000
 C6L  H6    C6   C5    110.31  3.000
 C6L  C7    C6   C5    113.60  3.000
 C6L  H7A   C7   H7    106.34  3.000
 C6L  H7A   C7   C8    109.50  3.000
 C6L  H7    C7   C8    109.36  3.000
 C6L  H7A   C7   C6    109.77  3.000
 C6L  H7    C7   C6    109.56  3.000
 C6L  C8    C7   C6    112.14  3.000
 C6L  H8A   C8   H8    105.91  3.000
 C6L  H8A   C8   C9    109.24  3.000
 C6L  H8    C8   C9    109.38  3.000
 C6L  H8A   C8   C7    109.30  3.000
 C6L  H8    C8   C7    109.67  3.000
 C6L  C9    C8   C7    113.09  3.000
 C6L  H9A   C9   H9    105.99  3.000
 C6L  H9A   C9   C10   109.63  3.000
 C6L  H9    C9   C10   109.52  3.000
 C6L  H9A   C9   C8    109.37  3.000
 C6L  H9    C9   C8    109.18  3.000
 C6L  C10   C9   C8    112.91  3.000
 C6L  H10B  C10  H10A  107.63  3.000
 C6L  H10B  C10  H10   107.62  3.000
 C6L  H10A  C10  H10   107.43  3.000
 C6L  H10B  C10  C9    111.56  3.000
 C6L  H10A  C10  C9    111.16  3.000
 C6L  H10   C10  C9    111.24  3.000
 C6L  HN1   N1   C3    116.83  3.000
 C6L  HN1   N1   C5    117.36  3.000
 C6L  C3    N1   C5    123.58  3.000
 C6L  H3    C3   C2    108.04  3.000
 C6L  H3    C3   C4    107.10  3.000
 C6L  C2    C3   C4    111.31  3.000
 C6L  H3    C3   N1    107.39  3.000
 C6L  C4    C3   N1    112.67  3.000
 C6L  C2    C3   N1    110.11  3.000
 C6L  O1    C4   O2    127.40  3.000
 C6L  O1    C4   C3    114.93  3.000
 C6L  O2    C4   C3    117.67  3.000
 C6L  H2A   C2   H2    106.90  3.000
 C6L  H2A   C2   C1    109.28  3.000
 C6L  H2    C2   C1    109.72  3.000
 C6L  H2A   C2   C3    108.01  3.000
 C6L  H2    C2   C3    109.93  3.000
 C6L  C1    C2   C3    112.81  3.000
 C6L  H1A   C1   H1    106.67  3.000
 C6L  H1A   C1   O3    111.17  3.000
 C6L  H1    C1   O3    111.32  3.000
 C6L  H1A   C1   C2    110.08  3.000
 C6L  H1    C1   C2    108.99  3.000
 C6L  O3    C1   C2    108.57  3.000
 C6L  HO3   O3   C1    108.08  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
 C6L  CONST_01  C3   N1   C5  O4     0.00   0.0  0
 C6L  CONST_02  C3   N1   C5  C6   180.00   0.0  0
 C6L  CONST_03  HN1  N1   C5  O4   180.00   0.0  0
 C6L  Var_01    C7   C6   C5  O4    30.17  30.0  3
 C6L  Var_02    C8   C7   C6  C5  -177.35  30.0  1
 C6L  Var_03    C9   C8   C7  C6   178.43  30.0  1
 C6L  Var_04    C10  C9   C8  C7  -179.18  30.0  3
 C6L  Var_05    O3   C1   C2  C3  -177.05  30.0  1
 C6L  Var_06    H10  C10  C9  C8   -60.41  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 C6L  chir_01  C3  N1  C2  C4  negativ

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
 C6L  plan-1  O4   0.020
 C6L  plan-1  C5   0.020
 C6L  plan-1  C6   0.020
 C6L  plan-1  N1   0.020
 C6L  plan-1  C3   0.020
 C6L  plan-1  HN1  0.020
 C6L  plan-2  C3   0.020
 C6L  plan-2  C4   0.020
 C6L  plan-2  O2   0.020
 C6L  plan-2  O1   0.020

