# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 21:32:32 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1C[C@@H](C[C@H]1C(O)=O)OCCCCCCC=C
#
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
 4KY  4KY  (4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline  peptide  44  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4KY
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
 4KY  C13  C  C1     0  -0.151   -8.2497   0.5084   0.2376
 4KY  C14  C  CH2    0  -0.482   -6.9326   0.2034   0.8767
 4KY  C15  C  CH2    0  -0.417   -5.7874   0.1837  -0.1366
 4KY  C16  C  CH2    0  -0.412   -4.4329  -0.0837   0.5068
 4KY  C17  C  CH2    0  -0.424   -3.2905  -0.0965  -0.5013
 4KY  C18  C  CH2    0  -0.460   -1.9439  -0.4229   0.1326
 4KY  C19  C  CH2    0  -0.129   -0.8229  -0.4309  -0.8883
 4KY  C    C  C      0   0.401    4.7302  -0.8849   0.6917
 4KY  O    O  O      0  -0.604    5.5004  -0.4825  -0.1967
 4KY  CA   C  CH1    0  -0.138    3.2265  -0.5980   0.5072
 4KY  CB   C  CH2    0  -0.510    2.5770  -1.6890  -0.3552
 4KY  CG   C  CH1    0   0.012    1.4775  -0.9677  -1.1165
 4KY  CD   C  CH2    0  -0.287    2.1398   0.3714  -1.4299
 4KY  N    N  NT     0  -0.451    2.9443   0.6137  -0.2459
 4KY  C43  C  C      0   0.510    3.3804   1.8062   0.1806
 4KY  O6   O  O      0  -0.521    3.9781   1.9312   1.2458
 4KY  C44  C  CH3    0  -0.795    3.0781   2.9928  -0.7033
 4KY  O5   O  O2     0  -0.496    0.3736  -0.8213  -0.2546
 4KY  C12  C  C2     0  -0.543   -9.3083  -0.2941   0.2387
 4KY  H24  H  H      0   0.236   -8.3157   1.4648  -0.2762
 4KY  H26  H  HCH2   0   0.229   -6.7167   0.9649   1.6344
 4KY  H27  H  HCH2   0   0.227   -6.9826  -0.7552   1.4012
 4KY  H29  H  HCH2   0   0.218   -5.9883  -0.5807  -0.8938
 4KY  H28  H  HCH2   0   0.215   -5.7578   1.1411  -0.6682
 4KY  H31  H  HCH2   0   0.213   -4.2375   0.6760   1.2711
 4KY  H30  H  HCH2   0   0.212   -4.4641  -1.0445   1.0324
 4KY  H32  H  HCH2   0   0.214   -3.5082  -0.8307  -1.2842
 4KY  H33  H  HCH2   0   0.214   -3.2390   0.8766  -1.0015
 4KY  H34  H  HCH2   0   0.222   -1.7190   0.3056   0.9175
 4KY  H35  H  HCH2   0   0.220   -1.9963  -1.4040   0.6151
 4KY  H36  H  HCH2   0   0.195   -1.0645  -1.1273  -1.7045
 4KY  H37  H  HCH2   0   0.194   -0.7310   0.5659  -1.3427
 4KY  HA   H  HCH1   0   0.229    2.7414  -0.5487   1.4864
 4KY  HB3  H  HCH2   0   0.246    3.2965  -2.0840  -1.0765
 4KY  HB2  H  HCH2   0   0.257    2.2026  -2.5284   0.2296
 4KY  HG2  H  HCH1   0   0.237    1.1843  -1.4937  -2.0341
 4KY  HD3  H  HCH2   0   0.241    2.7569   0.2871  -2.3308
 4KY  HD2  H  HCH2   0   0.254    1.4118   1.1655  -1.6017
 4KY  H73  H  HCH3   0   0.261    2.0098   3.2189  -0.6984
 4KY  H71  H  HCH3   0   0.263    3.6103   3.8676  -0.3376
 4KY  H72  H  HCH3   0   0.257    3.3640   2.8163  -1.7406
 4KY  H22  H  H      0   0.229   -9.2919  -1.2577   0.7353
 4KY  H23  H  H      0   0.233  -10.2314  -0.0179  -0.2546
 4KY  OXT  O  OC    -1  -0.618    5.0191  -1.5669   1.6950

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
 4KY  C13  C12  double  1.328  0.020  1.328
 4KY  C13  C14  single  1.495  0.020  1.495
 4KY  C14  C15  single  1.529  0.020  1.529
 4KY  C15  C16  single  1.523  0.020  1.523
 4KY  C16  C17  single  1.524  0.020  1.524
 4KY  C17  C18  single  1.524  0.020  1.524
 4KY  C18  C19  single  1.516  0.020  1.516
 4KY  C19  O5   single  1.409  0.020  1.409
 4KY  C    O    deloc   1.231  0.020  1.231
 4KY  C    CA   single  1.525  0.021  1.525
 4KY  CA   N    single  1.466  0.015  1.466
 4KY  CA   CB   single  1.530  0.020  1.530
 4KY  CB   CG   single  1.519  0.020  1.519
 4KY  CG   CD   single  1.526  0.020  1.526
 4KY  CG   O5   single  1.408  0.020  1.408
 4KY  CD   N    single  1.473  0.014  1.473
 4KY  N    C43  single  1.339  0.020  1.339
 4KY  C43  C44  single  1.510  0.020  1.510
 4KY  C43  O6   double  1.228  0.020  1.228
 4KY  C13  H24  single  0.930  0.020  1.080
 4KY  C14  H26  single  0.970  0.020  1.090
 4KY  C14  H27  single  0.970  0.020  1.090
 4KY  C15  H29  single  0.970  0.020  1.090
 4KY  C15  H28  single  0.970  0.020  1.090
 4KY  C16  H31  single  0.970  0.020  1.090
 4KY  C16  H30  single  0.970  0.020  1.090
 4KY  C17  H32  single  0.970  0.020  1.090
 4KY  C17  H33  single  0.970  0.020  1.090
 4KY  C18  H34  single  0.970  0.020  1.090
 4KY  C18  H35  single  0.970  0.020  1.090
 4KY  C19  H36  single  0.970  0.020  1.090
 4KY  C19  H37  single  0.970  0.020  1.090
 4KY  CA   HA   single  0.970  0.020  0.970
 4KY  CB   HB3  single  0.970  0.020  1.090
 4KY  CB   HB2  single  0.970  0.020  1.090
 4KY  CG   HG2  single  0.970  0.020  1.090
 4KY  CD   HD3  single  0.970  0.020  1.090
 4KY  CD   HD2  single  0.970  0.020  1.090
 4KY  C44  H73  single  0.970  0.020  1.090
 4KY  C44  H71  single  0.970  0.020  1.090
 4KY  C44  H72  single  0.970  0.020  1.090
 4KY  C12  H22  single  0.930  0.020  1.080
 4KY  C12  H23  single  0.930  0.020  1.080
 4KY  C    OXT  deloc   1.247  0.020  1.247

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
 4KY  H24  C13  C12  118.89  3.000
 4KY  H24  C13  C14  115.76  3.000
 4KY  C12  C13  C14  125.34  3.000
 4KY  H27  C14  H26  106.65  3.000
 4KY  H27  C14  C15  109.92  3.000
 4KY  H26  C14  C15  108.64  3.000
 4KY  H27  C14  C13  110.08  3.000
 4KY  H26  C14  C13  109.11  3.000
 4KY  C15  C14  C13  112.27  3.000
 4KY  H28  C15  H29  106.24  3.000
 4KY  H28  C15  C16  109.54  3.000
 4KY  H29  C15  C16  109.44  3.000
 4KY  H28  C15  C14  109.30  3.000
 4KY  H29  C15  C14  109.27  3.000
 4KY  C16  C15  C14  112.85  3.000
 4KY  H30  C16  H31  106.18  3.000
 4KY  H30  C16  C17  109.35  3.000
 4KY  H31  C16  C17  109.50  3.000
 4KY  H30  C16  C15  109.35  3.000
 4KY  H31  C16  C15  109.37  3.000
 4KY  C17  C16  C15  112.88  3.000
 4KY  H33  C17  H32  106.17  3.000
 4KY  H33  C17  C18  109.80  3.000
 4KY  H32  C17  C18  109.24  3.000
 4KY  H33  C17  C16  109.26  3.000
 4KY  H32  C17  C16  109.24  3.000
 4KY  C18  C17  C16  112.90  3.000
 4KY  H35  C18  H34  106.88  3.000
 4KY  H35  C18  C19  109.12  3.000
 4KY  H34  C18  C19  109.55  3.000
 4KY  H35  C18  C17  109.45  3.000
 4KY  H34  C18  C17  109.72  3.000
 4KY  C19  C18  C17  111.99  3.000
 4KY  H37  C19  H36  106.60  3.000
 4KY  H37  C19  O5   111.47  3.000
 4KY  H36  C19  O5   110.17  3.000
 4KY  H37  C19  C18  109.60  3.000
 4KY  H36  C19  C18  109.92  3.000
 4KY  O5   C19  C18  109.05  3.000
 4KY  OXT  C    CA   115.08  3.000
 4KY  OXT  C    O    127.50  3.000
 4KY  CA   C    O    119.00  3.000
 4KY  HA   CA   N    110.00  3.000
 4KY  HA   CA   CB   109.00  3.000
 4KY  N    CA   CB   103.00  1.100
 4KY  HA   CA   C    109.00  3.000
 4KY  CB   CA   C    110.10  1.900
 4KY  N    CA   C    112.10  2.500
 4KY  HB2  CB   HB3  107.58  3.000
 4KY  HB2  CB   CG   112.71  3.000
 4KY  HB3  CB   CG   108.50  3.000
 4KY  HB2  CB   CA   113.05  3.000
 4KY  HB3  CB   CA   110.44  3.000
 4KY  CG   CB   CA   104.50  3.000
 4KY  HG2  CG   O5   110.62  3.000
 4KY  HG2  CG   CD   111.39  3.000
 4KY  O5   CG   CD   112.00  3.000
 4KY  HG2  CG   CB   112.62  3.000
 4KY  O5   CG   CB   108.06  3.000
 4KY  CD   CG   CB   101.85  3.000
 4KY  HD2  CD   HD3  107.61  3.000
 4KY  HD2  CD   N    112.13  3.000
 4KY  HD3  CD   N    111.81  3.000
 4KY  HD2  CD   CG   112.42  3.000
 4KY  HD3  CD   CG   110.23  3.000
 4KY  N    CD   CG   103.20  1.500
 4KY  C43  N    CD   126.06  3.000
 4KY  C43  N    CA   120.91  3.000
 4KY  CD   N    CA   113.00  3.000
 4KY  C44  C43  O6   121.68  3.000
 4KY  O6   C43  N    121.70  3.000
 4KY  C44  C43  N    116.61  3.000
 4KY  H72  C44  H71  108.77  3.000
 4KY  H72  C44  H73  107.12  3.000
 4KY  H71  C44  H73  108.10  3.000
 4KY  H72  C44  C43  112.16  3.000
 4KY  H71  C44  C43  109.71  3.000
 4KY  H73  C44  C43  110.85  3.000
 4KY  CG   O5   C19  114.78  3.000
 4KY  H23  C12  H22  116.64  3.000
 4KY  H23  C12  C13  121.68  3.000
 4KY  H22  C12  C13  121.69  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
 4KY  CONST_01  C44  C43  N    CA    180.00   0.0  0
 4KY  CONST_02  O6   C43  N    CA      0.00   0.0  0
 4KY  CONST_03  C44  C43  N    CD      0.00   0.0  0
 4KY  CONST_04  O6   C43  N    CD    180.00   0.0  0
 4KY  Var_01    CG   CD   N    CA     20.94  30.0  1
 4KY  Var_02    H36  C19  O5   CG     54.70  30.0  1
 4KY  Var_03    H73  C44  C43  N      69.53  30.0  3
 4KY  Var_04    C16  C15  C14  C13   178.24  30.0  3
 4KY  Var_05    C17  C16  C15  C14  -179.71  30.0  3
 4KY  Var_06    C12  C13  C14  C15   119.37  30.0  2
 4KY  Var_07    C18  C17  C16  C15  -177.54  30.0  3
 4KY  Var_08    C19  C18  C17  C16   179.97  30.0  3
 4KY  Var_09    O5   C19  C18  C17  -176.30  30.0  3
 4KY  Var_10    H22  C12  C13  C14     0.91   0.0  2

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
 4KY  chir_01  CA  C   N   CB  negativ
 4KY  chir_02  CG  O5  CD  CB  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
 4KY  plan-1  CA   0.020
 4KY  plan-1  CD   0.020
 4KY  plan-1  N    0.020
 4KY  plan-1  C43  0.020
 4KY  plan-1  O6   0.020
 4KY  plan-1  C44  0.020
 4KY  plan-2  C    0.020
 4KY  plan-2  O    0.020
 4KY  plan-2  CA   0.020
 4KY  plan-2  OXT  0.020
 4KY  plan-3  C13  0.020
 4KY  plan-3  C14  0.020
 4KY  plan-3  C12  0.020
 4KY  plan-3  H24  0.020
 4KY  plan-3  H22  0.020
 4KY  plan-3  H23  0.020

