# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 00:20:01 2021
#   Inital geometry file: a 87 line input string
#   Ligand name: ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@](C)(CC(O)=C)C=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
 OEE  OEE  '~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate'  ligand  35  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OEE
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
 OEE  C3   C  CT    0   0.005  -6.4123   4.7135  17.6882
 OEE  C6   C  C     0   0.785  -6.8241   2.5285  16.6107
 OEE  C9   C  CH3   0  -0.632  -6.8794   0.5095  13.6075
 OEE  C1   C  C     0   0.416  -4.0072   3.9588  18.0559
 OEE  O2   O  O     0  -0.508  -7.0673   1.9226  17.6341
 OEE  O1   O  O2    0  -0.500  -6.8032   2.0113  15.3838
 OEE  C7   C  CT    0   0.182  -7.0191   0.6000  15.1220
 OEE  C10  C  CH3   0  -0.647  -8.4212   0.1733  15.5393
 OEE  C8   C  CH3   0  -0.652  -5.9455  -0.2468  15.7950
 OEE  N    N  NH1   0  -0.674  -6.5385   3.8477  16.5487
 OEE  C4   C  CH3   0  -0.615  -7.7404   4.9107  18.4333
 OEE  C5   C  C1    0   0.202  -6.0210   6.0818  17.1700
 OEE  O    O  O     0  -0.351  -5.8977   6.3712  16.0111
 OEE  C2   C  CH2   0  -0.557  -5.3303   4.2383  18.6938
 OEE  O3   O  OH1   0  -0.631  -3.2801   5.0480  17.6739
 OEE  C    C  C2    0  -0.629  -3.5670   2.7370  17.7759
 OEE  H1   H  HCH3  0   0.218  -7.0397  -0.5163  13.2764
 OEE  H2   H  HCH3  0   0.231  -7.6134   1.1391  13.1034
 OEE  H3   H  HCH3  0   0.230  -5.8845   0.8121  13.2788
 OEE  H4   H  HCH3  0   0.247  -8.5505   0.1704  16.6183
 OEE  H5   H  HCH3  0   0.227  -9.1770   0.8236  15.0968
 OEE  H6   H  HCH3  0   0.221  -8.6107  -0.8380  15.1790
 OEE  H7   H  HCH3  0   0.246  -6.0269  -0.2354  16.8789
 OEE  H8   H  HCH3  0   0.223  -6.0423  -1.2825  15.4681
 OEE  H9   H  HCH3  0   0.226  -4.9464   0.0912  15.5162
 OEE  H10  H  HNH1  0   0.382  -6.3050   4.2421  15.6505
 OEE  H11  H  HCH3  0   0.221  -7.6322   5.6243  19.2505
 OEE  H12  H  HCH3  0   0.250  -8.5098   5.2828  17.7580
 OEE  H13  H  HCH3  0   0.264  -8.0764   3.9677  18.8571
 OEE  H14  H  H     0   0.182  -5.8847   6.8367  17.9664
 OEE  H15  H  HCH2  0   0.233  -5.2268   4.9943  19.4825
 OEE  H16  H  HCH2  0   0.289  -5.6977   3.3446  19.1926
 OEE  H17  H  HOH1  0   0.441  -3.4058   5.7680  18.2988
 OEE  H18  H  H     0   0.244  -4.1741   1.8742  18.0035
 OEE  H19  H  H     0   0.227  -2.6149   2.5697  17.2910

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
 OEE  C9   C7   single  1.524  0.020  1.524
 OEE  C7   O1   single  1.452  0.020  1.452
 OEE  C7   C10  single  1.524  0.020  1.524
 OEE  C7   C8   single  1.524  0.020  1.524
 OEE  O1   C6   single  1.332  0.020  1.332
 OEE  O    C5   double  1.201  0.020  1.201
 OEE  N    C6   single  1.351  0.020  1.351
 OEE  N    C3   single  1.437  0.020  1.437
 OEE  C6   O2   double  1.214  0.020  1.214
 OEE  C5   C3   single  1.515  0.020  1.515
 OEE  C    C1   double  1.328  0.020  1.328
 OEE  C3   C4   single  1.536  0.020  1.536
 OEE  C3   C2   single  1.552  0.020  1.552
 OEE  O3   C1   single  1.364  0.020  1.364
 OEE  C1   C2   single  1.495  0.020  1.495
 OEE  C9   H1   single  0.970  0.020  1.090
 OEE  C9   H2   single  0.970  0.020  1.090
 OEE  C9   H3   single  0.970  0.020  1.090
 OEE  C10  H4   single  0.970  0.020  1.090
 OEE  C10  H5   single  0.970  0.020  1.090
 OEE  C10  H6   single  0.970  0.020  1.090
 OEE  C8   H7   single  0.970  0.020  1.090
 OEE  C8   H8   single  0.970  0.020  1.090
 OEE  C8   H9   single  0.970  0.020  1.090
 OEE  N    H10  single  0.860  0.020  1.020
 OEE  C4   H11  single  0.970  0.020  1.090
 OEE  C4   H12  single  0.970  0.020  1.090
 OEE  C4   H13  single  0.970  0.020  1.090
 OEE  C5   H14  single  0.930  0.020  1.080
 OEE  C2   H15  single  0.970  0.020  1.090
 OEE  C2   H16  single  0.970  0.020  1.090
 OEE  O3   H17  single  0.850  0.020  0.980
 OEE  C    H18  single  0.930  0.020  1.080
 OEE  C    H19  single  0.930  0.020  1.080

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
 OEE  C2   C3   C5   108.56  3.000
 OEE  C2   C3   C4   109.15  3.000
 OEE  C5   C3   C4   105.87  3.000
 OEE  C2   C3   N    113.00  3.000
 OEE  C4   C3   N    112.72  3.000
 OEE  C5   C3   N    107.20  3.000
 OEE  N    C6   O1   109.49  3.000
 OEE  N    C6   O2   124.64  3.000
 OEE  O1   C6   O2   125.88  3.000
 OEE  H3   C9   H2   108.33  3.000
 OEE  H3   C9   H1   107.69  3.000
 OEE  H2   C9   H1   107.70  3.000
 OEE  H3   C9   C7   111.51  3.000
 OEE  H2   C9   C7   111.31  3.000
 OEE  H1   C9   C7   110.15  3.000
 OEE  C    C1   O3   119.91  3.000
 OEE  O3   C1   C2   116.22  3.000
 OEE  C    C1   C2   123.71  3.000
 OEE  C7   O1   C6   122.78  3.000
 OEE  C8   C7   C10  111.82  3.000
 OEE  C8   C7   O1   110.84  3.000
 OEE  C10  C7   O1   111.08  3.000
 OEE  C8   C7   C9   109.96  3.000
 OEE  C10  C7   C9   109.87  3.000
 OEE  O1   C7   C9   102.91  3.000
 OEE  H6   C10  H5   107.37  3.000
 OEE  H6   C10  H4   107.76  3.000
 OEE  H5   C10  H4   108.78  3.000
 OEE  H6   C10  C7   109.22  3.000
 OEE  H5   C10  C7   111.07  3.000
 OEE  H4   C10  C7   112.46  3.000
 OEE  H9   C8   H8   107.39  3.000
 OEE  H9   C8   H7   108.67  3.000
 OEE  H8   C8   H7   107.59  3.000
 OEE  H9   C8   C7   111.12  3.000
 OEE  H8   C8   C7   109.44  3.000
 OEE  H7   C8   C7   112.44  3.000
 OEE  H10  N    C6   118.15  3.000
 OEE  H10  N    C3   116.77  3.000
 OEE  C6   N    C3   124.79  3.000
 OEE  H13  C4   H12  108.65  3.000
 OEE  H13  C4   H11  107.83  3.000
 OEE  H12  C4   H11  108.14  3.000
 OEE  H13  C4   C3   110.18  3.000
 OEE  H12  C4   C3   110.73  3.000
 OEE  H11  C4   C3   111.22  3.000
 OEE  H14  C5   O    121.19  3.000
 OEE  H14  C5   C3   113.71  3.000
 OEE  O    C5   C3   125.06  3.000
 OEE  H16  C2   H15  105.57  3.000
 OEE  H16  C2   C1   109.94  3.000
 OEE  H15  C2   C1   110.61  3.000
 OEE  H16  C2   C3   108.26  3.000
 OEE  H15  C2   C3   108.70  3.000
 OEE  C1   C2   C3   113.44  3.000
 OEE  H17  O3   C1   110.25  3.000
 OEE  H19  C    H18  117.78  3.000
 OEE  H19  C    C1   121.91  3.000
 OEE  H18  C    C1   120.29  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
 OEE  Var_01  O1   C6   N   C3  -176.97  30.0  2
 OEE  Var_02  C    C1   C2  C3  -101.75  30.0  2
 OEE  Var_03  C9   C7   O1  C6  -179.20  30.0  3
 OEE  Var_04  N    C6   O1  C7   177.50  30.0  3
 OEE  Var_05  H18  C    C1  C2     0.32   0.0  2
 OEE  Var_06  H4   C10  C7  C9   176.90  30.0  3
 OEE  Var_07  H7   C8   C7  C9  -178.25  30.0  3
 OEE  Var_08  H1   C9   C7  O1  -179.02  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
 OEE  chir_01  C3  C5  C4  C2  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
 OEE  plan-1  C3   0.020
 OEE  plan-1  C5   0.020
 OEE  plan-1  O    0.020
 OEE  plan-1  H14  0.020
 OEE  plan-2  C6   0.020
 OEE  plan-2  O2   0.020
 OEE  plan-2  O1   0.020
 OEE  plan-2  N    0.020
 OEE  plan-3  C1   0.020
 OEE  plan-3  C2   0.020
 OEE  plan-3  O3   0.020
 OEE  plan-3  C    0.020
 OEE  plan-3  H18  0.020
 OEE  plan-3  H19  0.020

