# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 19:15:05 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)CC(=O)N[C@H]1CCOC1=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
 LAE  LAE  3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide  ligand  36  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LAE
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
 LAE  C1    C  CH1   0  -0.251   0.3949   0.2578  -3.2537
 LAE  C2    C  C     0   0.580  -1.0734  -0.0796  -3.4782
 LAE  O3    O  O2    0  -0.438  -1.2507  -0.4677  -4.7369
 LAE  C4    C  CH2   0  -0.186  -0.0031  -0.4656  -5.4592
 LAE  C5    C  CH2   0  -0.494   1.0754  -0.4972  -4.3874
 LAE  O10   O  O     0  -0.420  -1.9705  -0.0228  -2.6861
 LAE  N11   N  NH1   0  -0.625   0.8447  -0.0650  -1.9368
 LAE  C13   C  C     0   0.555   1.1400   0.8551  -0.9987
 LAE  C14   C  CH2   0  -0.703   1.5709   0.2871   0.3328
 LAE  C15   C  C     0   0.415   0.4815   0.4191   1.3802
 LAE  C18   C  CH2   0  -0.558   0.8917   0.0515   2.7794
 LAE  C19   C  CH2   0  -0.416  -0.2162   0.1286   3.8163
 LAE  C22   C  CH2   0  -0.409   0.2632  -0.3018   5.1970
 LAE  C25   C  CH2   0  -0.419  -0.8265  -0.2193   6.2586
 LAE  C28   C  CH3   0  -0.663  -0.3499  -0.6719   7.6316
 LAE  O35   O  O     0  -0.484   1.0753   2.0576  -1.1899
 LAE  O36   O  O     0  -0.389  -0.6339   0.7788   1.0896
 LAE  H11   H  HCH1  0   0.322   0.5027   1.3370  -3.4005
 LAE  H41   H  HCH2  0   0.254   0.0458   0.4412  -6.0637
 LAE  H42   H  HCH2  0   0.267   0.0061  -1.3309  -6.1173
 LAE  H51   H  HCH2  0   0.282   2.0024  -0.0335  -4.7161
 LAE  H52   H  HCH2  0   0.268   1.2895  -1.5245  -4.0844
 LAE  H111  H  HNH1  0   0.411   0.9084  -1.0419  -1.6954
 LAE  H141  H  HCH2  0   0.307   2.4635   0.8156   0.6763
 LAE  H142  H  HCH2  0   0.303   1.8510  -0.7684   0.2705
 LAE  H181  H  HCH2  0   0.272   1.7304   0.7002   3.0583
 LAE  H182  H  HCH2  0   0.268   1.3226  -0.9556   2.7444
 LAE  H191  H  HCH2  0   0.223  -1.0542  -0.5039   3.5104
 LAE  H192  H  HCH2  0   0.223  -0.6039   1.1498   3.8670
 LAE  H221  H  HCH2  0   0.211   1.1130   0.3191   5.5017
 LAE  H222  H  HCH2  0   0.211   0.6426  -1.3283   5.1467
 LAE  H251  H  HCH2  0   0.212  -1.6811  -0.8282   5.9472
 LAE  H252  H  HCH2  0   0.212  -1.1949   0.8093   6.3190
 LAE  H281  H  HCH3  0   0.227  -1.1422  -0.5942   8.3767
 LAE  H282  H  HCH3  0   0.216  -0.0159  -1.7109   7.6109
 LAE  H283  H  HCH3  0   0.216   0.4890  -0.0650   7.9778

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
 LAE  C1   C2    single  1.523  0.020  1.523
 LAE  C1   C5    single  1.523  0.020  1.523
 LAE  C1   N11   single  1.429  0.020  1.429
 LAE  C1   H11   single  0.970  0.020  1.090
 LAE  C2   O3    single  1.329  0.020  1.329
 LAE  C2   O10   double  1.198  0.020  1.198
 LAE  O3   C4    single  1.442  0.020  1.442
 LAE  C4   C5    single  1.521  0.020  1.521
 LAE  C4   H41   single  0.970  0.020  1.090
 LAE  C4   H42   single  0.970  0.020  1.090
 LAE  C5   H51   single  0.970  0.020  1.090
 LAE  C5   H52   single  0.970  0.020  1.090
 LAE  N11  C13   single  1.347  0.020  1.347
 LAE  N11  H111  single  0.860  0.020  1.020
 LAE  C13  C14   single  1.510  0.020  1.510
 LAE  C13  O35   double  1.219  0.020  1.219
 LAE  C14  C15   single  1.517  0.020  1.517
 LAE  C14  H141  single  0.970  0.020  1.090
 LAE  C14  H142  single  0.970  0.020  1.090
 LAE  C15  C18   single  1.504  0.020  1.504
 LAE  C15  O36   double  1.207  0.020  1.207
 LAE  C18  C19   single  1.519  0.020  1.519
 LAE  C18  H181  single  0.970  0.020  1.090
 LAE  C18  H182  single  0.970  0.020  1.090
 LAE  C19  C22   single  1.524  0.020  1.524
 LAE  C19  H191  single  0.970  0.020  1.090
 LAE  C19  H192  single  0.970  0.020  1.090
 LAE  C22  C25   single  1.524  0.020  1.524
 LAE  C22  H221  single  0.970  0.020  1.090
 LAE  C22  H222  single  0.970  0.020  1.090
 LAE  C25  C28   single  1.522  0.020  1.522
 LAE  C25  H251  single  0.970  0.020  1.090
 LAE  C25  H252  single  0.970  0.020  1.090
 LAE  C28  H281  single  0.970  0.020  1.090
 LAE  C28  H282  single  0.970  0.020  1.090
 LAE  C28  H283  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
 LAE  H11   C1   N11   108.39  3.000
 LAE  H11   C1   C5    110.18  3.000
 LAE  N11   C1   C5    115.70  3.000
 LAE  H11   C1   C2    107.08  3.000
 LAE  N11   C1   C2    112.91  3.000
 LAE  C5    C1   C2    102.19  3.000
 LAE  O10   C2   O3    122.69  3.000
 LAE  O10   C2   C1    127.87  3.000
 LAE  O3    C2   C1    109.45  3.000
 LAE  C4    O3   C2    111.02  3.000
 LAE  H42   C4   H41   109.02  3.000
 LAE  H42   C4   C5    113.83  3.000
 LAE  H41   C4   C5    112.09  3.000
 LAE  H42   C4   O3    108.02  3.000
 LAE  H41   C4   O3    108.52  3.000
 LAE  C5    C4   O3    105.10  3.000
 LAE  H52   C5   H51   108.53  3.000
 LAE  H52   C5   C4    110.74  3.000
 LAE  H51   C5   C4    112.50  3.000
 LAE  H52   C5   C1    110.33  3.000
 LAE  H51   C5   C1    113.24  3.000
 LAE  C4    C5   C1    101.39  3.000
 LAE  H111  N11  C13   118.77  3.000
 LAE  H111  N11  C1    117.36  3.000
 LAE  C13   N11  C1    123.83  3.000
 LAE  O35   C13  C14   121.62  3.000
 LAE  O35   C13  N11   123.57  3.000
 LAE  C14   C13  N11   114.82  3.000
 LAE  H142  C14  H141  105.99  3.000
 LAE  H142  C14  C15   107.89  3.000
 LAE  H141  C14  C15   109.12  3.000
 LAE  H142  C14  C13   112.69  3.000
 LAE  H141  C14  C13   109.16  3.000
 LAE  C15   C14  C13   111.78  3.000
 LAE  O36   C15  C18   123.29  3.000
 LAE  O36   C15  C14   121.54  3.000
 LAE  C18   C15  C14   115.17  3.000
 LAE  H182  C18  H181  104.55  3.000
 LAE  H182  C18  C19   110.80  3.000
 LAE  H181  C18  C19   110.74  3.000
 LAE  H182  C18  C15   107.58  3.000
 LAE  H181  C18  C15   107.51  3.000
 LAE  C19   C18  C15   115.07  3.000
 LAE  H192  C19  H191  106.34  3.000
 LAE  H192  C19  C22   109.47  3.000
 LAE  H191  C19  C22   109.35  3.000
 LAE  H192  C19  C18   109.73  3.000
 LAE  H191  C19  C18   109.79  3.000
 LAE  C22   C19  C18   112.00  3.000
 LAE  H222  C22  H221  105.97  3.000
 LAE  H222  C22  C25   109.30  3.000
 LAE  H221  C22  C25   109.29  3.000
 LAE  H222  C22  C19   109.39  3.000
 LAE  H221  C22  C19   109.63  3.000
 LAE  C25   C22  C19   113.02  3.000
 LAE  H252  C25  H251  106.01  3.000
 LAE  H252  C25  C28   109.58  3.000
 LAE  H251  C25  C28   109.62  3.000
 LAE  H252  C25  C22   109.28  3.000
 LAE  H251  C25  C22   109.27  3.000
 LAE  C28   C25  C22   112.86  3.000
 LAE  H283  C28  H282  107.46  3.000
 LAE  H283  C28  H281  107.58  3.000
 LAE  H282  C28  H281  107.64  3.000
 LAE  H283  C28  C25   111.19  3.000
 LAE  H282  C28  C25   111.21  3.000
 LAE  H281  C28  C25   111.57  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
 LAE  CONST_01  C14   C13  N11  C1    180.00   0.0  0
 LAE  CONST_02  O35   C13  N11  C1      0.00   0.0  0
 LAE  CONST_03  H111  N11  C13  C14     0.00   0.0  0
 LAE  Var_01    C5    C4   O3   C2     19.52  30.0  1
 LAE  Var_02    O10   C2   O3   C4   -178.96  30.0  1
 LAE  Var_03    C15   C14  C13  N11  -105.64  30.0  3
 LAE  Var_04    C18   C15  C14  C13  -171.99  30.0  3
 LAE  Var_05    C19   C18  C15  C14  -177.55  30.0  3
 LAE  Var_06    C22   C19  C18  C15   178.09  30.0  3
 LAE  Var_07    C25   C22  C19  C18   179.39  30.0  3
 LAE  Var_08    C28   C25  C22  C19   179.05  30.0  3
 LAE  Var_09    H281  C28  C25  C22   179.38  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
 LAE  chir_01  C1  C2  C5  N11  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
 LAE  plan-1  C1    0.020
 LAE  plan-1  N11   0.020
 LAE  plan-1  C13   0.020
 LAE  plan-1  C14   0.020
 LAE  plan-1  O35   0.020
 LAE  plan-1  H111  0.020
 LAE  plan-2  C14   0.020
 LAE  plan-2  C15   0.020
 LAE  plan-2  C18   0.020
 LAE  plan-2  O36   0.020
 LAE  plan-3  C1    0.020
 LAE  plan-3  C2    0.020
 LAE  plan-3  O3    0.020
 LAE  plan-3  O10   0.020

