# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:57:56 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N-butanoyl-L-homoserine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=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
 C4L  C4L  'N-butanoyl-L-homoserine  '  ligand  28  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 GRAND
;

data_comp_C4L
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
 C4L  O1   O  O     0  -0.430   0.5789  -2.2490   0.9248
 C4L  C4   C  C     0   0.550   1.2687  -1.7063   0.1030
 C4L  O2   O  OH1   0  -0.592   2.2378  -2.3115  -0.5694
 C4L  C3   C  CH1   0  -0.194   1.1646  -0.2361  -0.2801
 C4L  C2   C  CH2   0  -0.499   2.3471   0.5468   0.2961
 C4L  C1   C  CH2   0  -0.131   2.3463   1.9958  -0.1611
 C4L  O3   O  OH1   0  -0.671   3.4996   2.6145   0.3621
 C4L  N1   N  NH1   0  -0.641  -0.0801   0.3166   0.1737
 C4L  C5   C  C     0   0.571  -1.2572  -0.0057  -0.4030
 C4L  O4   O  O     0  -0.493  -1.3162  -0.7295  -1.3848
 C4L  C6   C  CH2   0  -0.577  -2.4701   0.6317   0.2381
 C4L  C7   C  CH2   0  -0.419  -3.7977   0.0930  -0.2700
 C4L  C8   C  CH3   0  -0.666  -4.9757   0.7845   0.4018
 C4L  H1   H  HOH1  0   0.485   2.3162  -3.2353  -0.2868
 C4L  H2   H  HCH1  0   0.287   1.2080  -0.1734  -1.3717
 C4L  H3   H  HCH2  0   0.252   2.3270   0.4974   1.3893
 C4L  H4   H  HCH2  0   0.266   3.2749   0.0737  -0.0301
 C4L  H5   H  HCH2  0   0.197   2.3336   2.0251  -1.2591
 C4L  H6   H  HCH2  0   0.200   1.4344   2.5000   0.1799
 C4L  H7   H  HOH1  0   0.456   3.4714   3.5466   0.1286
 C4L  H8   H  HNH1  0   0.403  -0.0903   0.8060   1.0550
 C4L  H9   H  HCH2  0   0.258  -2.4044   0.5102   1.3238
 C4L  H10  H  HCH2  0   0.269  -2.4130   1.7115   0.0625
 C4L  H11  H  HCH2  0   0.225  -3.8621   0.2287  -1.3513
 C4L  H12  H  HCH2  0   0.225  -3.8536  -0.9832  -0.0905
 C4L  H13  H  HCH3  0   0.232  -5.9244   0.3960   0.0312
 C4L  H14  H  HCH3  0   0.220  -4.9585   0.6395   1.4835
 C4L  H15  H  HCH3  0   0.219  -4.9627   1.8599   0.2150

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
 C4L  O3  C1   single  1.410  0.020  1.410
 C4L  O1  C4   double  1.202  0.020  1.202
 C4L  C4  C3   single  1.523  0.020  1.523
 C4L  C4  O2   single  1.326  0.020  1.326
 C4L  C1  C2   single  1.519  0.020  1.519
 C4L  O4  C5   double  1.221  0.020  1.221
 C4L  C3  C2   single  1.531  0.020  1.531
 C4L  C3  N1   single  1.436  0.020  1.436
 C4L  C5  N1   single  1.350  0.020  1.350
 C4L  C5  C6   single  1.513  0.020  1.513
 C4L  C8  C7   single  1.522  0.020  1.522
 C4L  C7  C6   single  1.520  0.020  1.520
 C4L  O2  H1   single  0.850  0.020  0.980
 C4L  C3  H2   single  0.970  0.020  1.090
 C4L  C2  H3   single  0.970  0.020  1.090
 C4L  C2  H4   single  0.970  0.020  1.090
 C4L  C1  H5   single  0.970  0.020  1.090
 C4L  C1  H6   single  0.970  0.020  1.090
 C4L  O3  H7   single  0.850  0.020  0.980
 C4L  N1  H8   single  0.860  0.020  1.020
 C4L  C6  H9   single  0.970  0.020  1.090
 C4L  C6  H10  single  0.970  0.020  1.090
 C4L  C7  H11  single  0.970  0.020  1.090
 C4L  C7  H12  single  0.970  0.020  1.090
 C4L  C8  H13  single  0.970  0.020  1.090
 C4L  C8  H14  single  0.970  0.020  1.090
 C4L  C8  H15  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
 C4L  C3   C4  O2   111.29  3.000
 C4L  O2   C4  O1   124.06  3.000
 C4L  C3   C4  O1   124.64  3.000
 C4L  H1   O2  C4   110.26  3.000
 C4L  H2   C3  N1   109.13  3.000
 C4L  H2   C3  C2   108.40  3.000
 C4L  N1   C3  C2   110.72  3.000
 C4L  H2   C3  C4   107.67  3.000
 C4L  N1   C3  C4   110.58  3.000
 C4L  C2   C3  C4   110.26  3.000
 C4L  H4   C2  H3   107.14  3.000
 C4L  H4   C2  C1   108.90  3.000
 C4L  H3   C2  C1   110.10  3.000
 C4L  H4   C2  C3   108.81  3.000
 C4L  H3   C2  C3   109.80  3.000
 C4L  C1   C2  C3   111.96  3.000
 C4L  H6   C1  H5   106.80  3.000
 C4L  H6   C1  O3   111.30  3.000
 C4L  H5   C1  O3   111.64  3.000
 C4L  H6   C1  C2   110.21  3.000
 C4L  H5   C1  C2   109.04  3.000
 C4L  O3   C1  C2   107.84  3.000
 C4L  H7   O3  C1   108.14  3.000
 C4L  H8   N1  C5   118.73  3.000
 C4L  H8   N1  C3   118.17  3.000
 C4L  C5   N1  C3   121.95  3.000
 C4L  C6   C5  O4   123.49  3.000
 C4L  C6   C5  N1   114.68  3.000
 C4L  O4   C5  N1   121.81  3.000
 C4L  H10  C6  H9   105.38  3.000
 C4L  H10  C6  C7   109.95  3.000
 C4L  H9   C6  C7   110.16  3.000
 C4L  H10  C6  C5   107.80  3.000
 C4L  H9   C6  C5   109.00  3.000
 C4L  C7   C6  C5   114.16  3.000
 C4L  H12  C7  H11  106.39  3.000
 C4L  H12  C7  C8   109.60  3.000
 C4L  H11  C7  C8   109.58  3.000
 C4L  H12  C7  C6   109.80  3.000
 C4L  H11  C7  C6   109.78  3.000
 C4L  C8   C7  C6   111.55  3.000
 C4L  H15  C8  H14  107.47  3.000
 C4L  H15  C8  H13  107.66  3.000
 C4L  H14  C8  H13  107.66  3.000
 C4L  H15  C8  C7   111.27  3.000
 C4L  H14  C8  C7   111.40  3.000
 C4L  H13  C8  C7   111.19  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
 C4L  CONST_01  O4   C5  N1  C3     0.00   0.0  0
 C4L  CONST_02  C6   C5  N1  C3   180.00   0.0  0
 C4L  CONST_03  H8   N1  C5  O4   180.00   0.0  0
 C4L  CONST_04  H1   O2  C4  O1     0.00   0.0  0
 C4L  Var_01    O3   C1  C2  C3  -177.13  30.0  1
 C4L  Var_02    C7   C6  C5  N1  -170.67  30.0  3
 C4L  Var_03    C8   C7  C6  C5  -179.37  30.0  1
 C4L  Var_04    H13  C8  C7  C6   179.84  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
 C4L  chir_01  C3  C4  C2  N1  positiv

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
 C4L  plan-1  C3  0.020
 C4L  plan-1  N1  0.020
 C4L  plan-1  C5  0.020
 C4L  plan-1  O4  0.020
 C4L  plan-1  C6  0.020
 C4L  plan-1  H8  0.020
 C4L  plan-2  O1  0.020
 C4L  plan-2  C4  0.020
 C4L  plan-2  O2  0.020
 C4L  plan-2  C3  0.020
 C4L  plan-2  H1  0.020

