# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 14:36:28 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  34  15  .  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_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  -0.492   0.3315  -0.8484   1.3980
 C6L  C5    C  C     0   0.574   0.3436  -0.1063   0.4283
 C6L  C6    C  CH2   0  -0.587   1.6099   0.4515  -0.1819
 C6L  C7    C  CH2   0  -0.412   2.8870  -0.1655   0.3644
 C6L  C8    C  CH2   0  -0.410   4.1288   0.4463  -0.2718
 C6L  C9    C  CH2   0  -0.420   5.4262  -0.1459   0.2632
 C6L  C10   C  CH3   0  -0.663   6.6643   0.4711  -0.3719
 C6L  N1    N  NH1   0  -0.643  -0.7982   0.3034  -0.1642
 C6L  C3    C  CH1   0  -0.190  -2.0828  -0.1748   0.2627
 C6L  C4    C  C     0   0.549  -2.2563  -1.6425  -0.1046
 C6L  O2    O  O     0  -0.432  -1.6034  -2.2213  -0.9321
 C6L  O1    O  OH1   0  -0.592  -3.2436  -2.1977   0.5839
 C6L  C2    C  CH2   0  -0.500  -3.2055   0.6561  -0.3633
 C6L  C1    C  CH2   0  -0.132  -3.1540   2.1089   0.0793
 C6L  O3    O  OH1   0  -0.671  -4.2630   2.7712  -0.4847
 C6L  H6    H  HCH2  0   0.260   1.5642   0.3261  -1.2682
 C6L  H6A   H  HCH2  0   0.270   1.6162   1.5339  -0.0131
 C6L  H7    H  HCH2  0   0.221   2.9309  -0.0301   1.4480
 C6L  H7A   H  HCH2  0   0.221   2.8831  -1.2450   0.1893
 C6L  H8    H  HCH2  0   0.210   4.0885   0.3100  -1.3582
 C6L  H8A   H  HCH2  0   0.210   4.1285   1.5291  -0.1041
 C6L  H9    H  HCH2  0   0.212   5.4647  -0.0100   1.3485
 C6L  H9A   H  HCH2  0   0.212   5.4277  -1.2271   0.0942
 C6L  H10   H  HCH3  0   0.216   6.6695   0.3216  -1.4533
 C6L  H10A  H  HCH3  0   0.216   6.7068   1.5468  -0.1904
 C6L  H10B  H  HCH3  0   0.227   7.5800   0.0328   0.0262
 C6L  HN1   H  HNH1  0   0.404  -0.7413   0.8086  -1.0348
 C6L  H3    H  HCH1  0   0.286  -2.1554  -0.0917   1.3513
 C6L  HO1   H  HOH1  0   0.485  -3.3716  -3.1176   0.3069
 C6L  H2    H  HCH2  0   0.252  -3.1489   0.5921  -1.4544
 C6L  H2A   H  HCH2  0   0.266  -4.1654   0.2305  -0.0651
 C6L  H1    H  HCH2  0   0.197  -3.1727   2.1499   1.1768
 C6L  H1A   H  HCH2  0   0.200  -2.2113   2.5694  -0.2391
 C6L  HO3   H  HOH1  0   0.456  -4.1988   3.7046  -0.2640

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  1.221  0.020  1.221
 C6L  N1   C5    single  1.350  0.020  1.350
 C6L  C5   C6    single  1.512  0.020  1.512
 C6L  C7   C6    single  1.520  0.020  1.520
 C6L  C6   H6    single  0.970  0.020  1.090
 C6L  C6   H6A   single  0.970  0.020  1.090
 C6L  C8   C7    single  1.524  0.020  1.524
 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  1.436  0.020  1.436
 C6L  N1   HN1   single  0.860  0.020  1.020
 C6L  C2   C3    single  1.531  0.020  1.531
 C6L  C4   C3    single  1.523  0.020  1.523
 C6L  C3   H3    single  0.970  0.020  1.090
 C6L  O2   C4    double  1.203  0.020  1.203
 C6L  C4   O1    single  1.326  0.020  1.326
 C6L  O1   HO1   single  0.850  0.020  0.980
 C6L  C1   C2    single  1.520  0.020  1.520
 C6L  C2   H2    single  0.970  0.020  1.090
 C6L  C2   H2A   single  0.970  0.020  1.090
 C6L  O3   C1    single  1.410  0.020  1.410
 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    114.78  3.000
 C6L  C6    C5   O4    123.56  3.000
 C6L  N1    C5   O4    121.64  3.000
 C6L  H6A   C6   H6    105.45  3.000
 C6L  H6A   C6   C7    109.93  3.000
 C6L  H6    C6   C7    110.20  3.000
 C6L  H6A   C6   C5    107.88  3.000
 C6L  H6    C6   C5    108.86  3.000
 C6L  C7    C6   C5    114.13  3.000
 C6L  H7A   C7   H7    106.33  3.000
 C6L  H7A   C7   C8    109.41  3.000
 C6L  H7    C7   C8    109.36  3.000
 C6L  H7A   C7   C6    109.89  3.000
 C6L  H7    C7   C6    109.87  3.000
 C6L  C8    C7   C6    111.83  3.000
 C6L  H8A   C8   H8    105.95  3.000
 C6L  H8A   C8   C9    109.31  3.000
 C6L  H8    C8   C9    109.35  3.000
 C6L  H8A   C8   C7    109.43  3.000
 C6L  H8    C8   C7    109.51  3.000
 C6L  C9    C8   C7    113.04  3.000
 C6L  H9A   C9   H9    106.01  3.000
 C6L  H9A   C9   C10   109.57  3.000
 C6L  H9    C9   C10   109.56  3.000
 C6L  H9A   C9   C8    109.33  3.000
 C6L  H9    C9   C8    109.28  3.000
 C6L  C10   C9   C8    112.87  3.000
 C6L  H10B  C10  H10A  107.61  3.000
 C6L  H10B  C10  H10   107.61  3.000
 C6L  H10A  C10  H10   107.43  3.000
 C6L  H10B  C10  C9    111.57  3.000
 C6L  H10A  C10  C9    111.20  3.000
 C6L  H10   C10  C9    111.20  3.000
 C6L  HN1   N1   C3    118.31  3.000
 C6L  HN1   N1   C5    118.90  3.000
 C6L  C3    N1   C5    121.68  3.000
 C6L  H3    C3   C2    108.48  3.000
 C6L  H3    C3   C4    107.80  3.000
 C6L  C2    C3   C4    109.94  3.000
 C6L  H3    C3   N1    109.26  3.000
 C6L  C4    C3   N1    110.57  3.000
 C6L  C2    C3   N1    110.72  3.000
 C6L  O1    C4   O2    124.07  3.000
 C6L  O1    C4   C3    111.30  3.000
 C6L  O2    C4   C3    124.61  3.000
 C6L  HO1   O1   C4    110.33  3.000
 C6L  H2A   C2   H2    107.16  3.000
 C6L  H2A   C2   C1    108.85  3.000
 C6L  H2    C2   C1    110.16  3.000
 C6L  H2A   C2   C3    108.76  3.000
 C6L  H2    C2   C3    109.76  3.000
 C6L  C1    C2   C3    112.02  3.000
 C6L  H1A   C1   H1    106.81  3.000
 C6L  H1A   C1   O3    111.28  3.000
 C6L  H1    C1   O3    111.64  3.000
 C6L  H1A   C1   C2    110.25  3.000
 C6L  H1    C1   C2    109.03  3.000
 C6L  O3    C1   C2    107.82  3.000
 C6L  HO3   O3   C1    108.17  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  CONST_04  HO1  O1   C4  C3   180.00   0.0  0
 C6L  Var_01    C7   C6   C5  O4     9.60  30.0  3
 C6L  Var_02    C8   C7   C6  C5  -179.25  30.0  1
 C6L  Var_03    C9   C8   C7  C6   179.60  30.0  1
 C6L  Var_04    C10  C9   C8  C7  -179.83  30.0  3
 C6L  Var_05    O3   C1   C2  C3  -176.74  30.0  1
 C6L  Var_06    H10  C10  C9  C8   -59.87  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
 C6L  plan-2  HO1  0.020

