# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 16:40:48 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1
#
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
 M4Y  M4Y  (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one  ligand  38  18  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_M4Y
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
 M4Y  C11   C  C     0   0.002   5.8153  11.7166   5.0976
 M4Y  C12   C  C     0   0.546   6.3250  10.7966   6.1370
 M4Y  C13   C  C2    0  -0.554   4.5438  12.0925   5.0602
 M4Y  C1    C  C1    0  -0.270   9.8559  13.2449   2.2936
 M4Y  C10   C  C     0   0.110   8.8033  12.8041   1.6004
 M4Y  C2    C  CH2   0  -0.509  11.2622  12.7298   2.2588
 M4Y  C3    C  CH2   0  -0.477  11.6003  12.0162   3.5827
 M4Y  C4    C  CT    0   0.255  10.5349  11.0043   3.9338
 M4Y  C5    C  CH1   0  -0.030   9.3948  11.4958   4.7090
 M4Y  C6    C  CH1   0   0.030   7.9894  10.9821   4.5597
 M4Y  C7    C  CH1   0  -0.349   6.9656  12.0850   4.2020
 M4Y  C8    C  CH2   0  -0.438   6.5876  12.2424   2.7238
 M4Y  C9    C  CH2   0  -0.507   7.4161  13.2732   1.9422
 M4Y  O1    O  O2    0  -0.448   7.5774  10.4590   5.8391
 M4Y  O2    O  O     0  -0.426   5.7681  10.3760   7.1161
 M4Y  O3    O  O2    0  -0.495  10.3768  10.6701   5.3102
 M4Y  H13C  H  H     0   0.274   3.8396  11.7370   5.8010
 M4Y  H2    H  H     0   0.270   4.1578  12.7588   4.3008
 M4Y  H14B  H  HCH3  0   0.242   9.8787  11.4932   0.2357
 M4Y  H14C  H  HCH3  0   0.238   8.2811  10.9166   0.6999
 M4Y  H14A  H  HCH3  0   0.250   8.4330  12.2450  -0.4281
 M4Y  H15B  H  HCH3  0   0.244   9.7307   9.0731   3.3572
 M4Y  H15C  H  HCH3  0   0.255  10.1163  10.1309   2.0039
 M4Y  H15A  H  HCH3  0   0.251  11.4082   9.3502   2.9056
 M4Y  H2A   H  HCH2  0   0.239  11.4168  12.0490   1.4203
 M4Y  H2B   H  HCH2  0   0.251  11.9715  13.5504   2.1246
 M4Y  H3B   H  HCH2  0   0.247  12.5770  11.5314   3.5013
 M4Y  H3A   H  HCH2  0   0.242  11.6764  12.7560   4.3847
 M4Y  H5    H  HCH1  0   0.252   9.4374  12.5302   5.0541
 M4Y  H6    H  HCH1  0   0.270   7.9261  10.1580   3.8438
 M4Y  H7    H  HCH1  0   0.285   7.3642  13.0455   4.5569
 M4Y  H8A   H  HCH2  0   0.254   5.5482  12.5719   2.6746
 M4Y  H8B   H  HCH2  0   0.244   6.6056  11.2688   2.2263
 M4Y  H9A   H  HCH2  0   0.244   7.4590  14.1978   2.5248
 M4Y  H9B   H  HCH2  0   0.240   6.8716  13.5101   1.0230
 M4Y  H1    H  H     0   0.228   9.6686  13.9973   3.0580
 M4Y  C14   C  CH3   0  -0.744   8.8666  11.8115   0.4765
 M4Y  C15   C  CH3   0  -0.714  10.4307   9.8271   2.9997

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
 M4Y  C14  C10   single  1.501  0.020  1.501
 M4Y  C10  C9    single  1.504  0.020  1.504
 M4Y  C10  C1    double  1.335  0.020  1.335
 M4Y  C9   C8    single  1.536  0.020  1.536
 M4Y  C1   C2    single  1.498  0.020  1.498
 M4Y  C2   C3    single  1.542  0.020  1.542
 M4Y  C8   C7    single  1.534  0.020  1.534
 M4Y  C15  C4    single  1.506  0.020  1.506
 M4Y  C3   C4    single  1.511  0.020  1.511
 M4Y  C4   C5    single  1.464  0.020  1.464
 M4Y  C4   O3    single  1.425  0.020  1.425
 M4Y  C7   C6    single  1.547  0.020  1.547
 M4Y  C7   C11   single  1.504  0.020  1.504
 M4Y  C6   C5    single  1.504  0.020  1.504
 M4Y  C6   O1    single  1.442  0.020  1.442
 M4Y  C5   O3    single  1.417  0.020  1.417
 M4Y  C11  C13   double  1.326  0.020  1.326
 M4Y  C11  C12   single  1.479  0.020  1.479
 M4Y  O1   C12   single  1.331  0.020  1.331
 M4Y  C12  O2    double  1.202  0.020  1.202
 M4Y  C13  H13C  single  0.930  0.020  1.080
 M4Y  C13  H2    single  0.930  0.020  1.080
 M4Y  C14  H14B  single  0.970  0.020  1.090
 M4Y  C14  H14C  single  0.970  0.020  1.090
 M4Y  C14  H14A  single  0.970  0.020  1.090
 M4Y  C1   H1    single  0.930  0.020  1.080
 M4Y  C15  H15B  single  0.970  0.020  1.090
 M4Y  C15  H15C  single  0.970  0.020  1.090
 M4Y  C15  H15A  single  0.970  0.020  1.090
 M4Y  C2   H2A   single  0.970  0.020  1.090
 M4Y  C2   H2B   single  0.970  0.020  1.090
 M4Y  C3   H3B   single  0.970  0.020  1.090
 M4Y  C3   H3A   single  0.970  0.020  1.090
 M4Y  C5   H5    single  0.970  0.020  1.090
 M4Y  C6   H6    single  0.970  0.020  1.090
 M4Y  C7   H7    single  0.970  0.020  1.090
 M4Y  C8   H8A   single  0.970  0.020  1.090
 M4Y  C8   H8B   single  0.970  0.020  1.090
 M4Y  C9   H9A   single  0.970  0.020  1.090
 M4Y  C9   H9B   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
 M4Y  C7    C11  C13   130.33  3.000
 M4Y  C13   C11  C12   121.77  3.000
 M4Y  C7    C11  C12   107.90  3.000
 M4Y  O2    C12  O1    121.97  3.000
 M4Y  O2    C12  C11   129.08  3.000
 M4Y  O1    C12  C11   108.96  3.000
 M4Y  H2    C13  H13C  116.79  3.000
 M4Y  H2    C13  C11   122.45  3.000
 M4Y  H13C  C13  C11   120.76  3.000
 M4Y  H1    C1   C2    114.54  3.000
 M4Y  H1    C1   C10   117.19  3.000
 M4Y  C2    C1   C10   127.92  3.000
 M4Y  C9    C10  C1    120.41  3.000
 M4Y  C1    C10  C14   125.02  3.000
 M4Y  C9    C10  C14   114.55  3.000
 M4Y  H2B   C2   H2A   106.40  3.000
 M4Y  H2B   C2   C3    108.10  3.000
 M4Y  H2A   C2   C3    109.88  3.000
 M4Y  H2B   C2   C1    110.73  3.000
 M4Y  H2A   C2   C1    111.43  3.000
 M4Y  C3    C2   C1    110.19  3.000
 M4Y  H3A   C3   H3B   107.00  3.000
 M4Y  H3A   C3   C4    109.37  3.000
 M4Y  H3B   C3   C4    110.50  3.000
 M4Y  H3A   C3   C2    109.38  3.000
 M4Y  H3B   C3   C2    109.71  3.000
 M4Y  C4    C3   C2    110.79  3.000
 M4Y  O3    C4   C5     58.72  3.000
 M4Y  O3    C4   C3    117.37  3.000
 M4Y  C5    C4   C3    116.59  3.000
 M4Y  O3    C4   C15   114.08  3.000
 M4Y  C5    C4   C15   122.48  3.000
 M4Y  C3    C4   C15   115.35  3.000
 M4Y  H5    C5   O3    113.02  3.000
 M4Y  H5    C5   C6    113.06  3.000
 M4Y  O3    C5   C6    119.40  3.000
 M4Y  H5    C5   C4    117.09  3.000
 M4Y  O3    C5   C4     59.28  3.000
 M4Y  C6    C5   C4    124.11  3.000
 M4Y  H6    C6   O1    106.91  3.000
 M4Y  H6    C6   C7    110.34  3.000
 M4Y  O1    C6   C7    105.94  3.000
 M4Y  H6    C6   C5    112.12  3.000
 M4Y  O1    C6   C5    107.63  3.000
 M4Y  C7    C6   C5    113.45  3.000
 M4Y  H7    C7   C8    108.12  3.000
 M4Y  H7    C7   C6    107.97  3.000
 M4Y  C8    C7   C6    117.33  3.000
 M4Y  H7    C7   C11   107.42  3.000
 M4Y  C6    C7   C11   101.18  3.000
 M4Y  C8    C7   C11   114.24  3.000
 M4Y  H8B   C8   H8A   105.30  3.000
 M4Y  H8B   C8   C9    110.92  3.000
 M4Y  H8A   C8   C9    106.74  3.000
 M4Y  H8B   C8   C7    110.06  3.000
 M4Y  H8A   C8   C7    108.01  3.000
 M4Y  C9    C8   C7    115.23  3.000
 M4Y  H9B   C9   H9A   106.50  3.000
 M4Y  H9B   C9   C8    107.71  3.000
 M4Y  H9A   C9   C8    108.51  3.000
 M4Y  H9B   C9   C10   109.61  3.000
 M4Y  H9A   C9   C10   110.40  3.000
 M4Y  C8    C9   C10   113.82  3.000
 M4Y  C6    O1   C12   112.05  3.000
 M4Y  C5    O3   C4     61.99  3.000
 M4Y  H14A  C14  H14C  106.35  3.000
 M4Y  H14A  C14  H14B  107.58  3.000
 M4Y  H14C  C14  H14B  107.70  3.000
 M4Y  H14A  C14  C10   109.93  3.000
 M4Y  H14C  C14  C10   111.47  3.000
 M4Y  H14B  C14  C10   113.49  3.000
 M4Y  H15A  C15  H15C  107.58  3.000
 M4Y  H15A  C15  H15B  107.54  3.000
 M4Y  H15C  C15  H15B  107.94  3.000
 M4Y  H15A  C15  C4    109.45  3.000
 M4Y  H15C  C15  C4    111.69  3.000
 M4Y  H15B  C15  C4    112.45  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
 M4Y  Var_01  O1    C12  C11  C7     -8.13  30.0  1
 M4Y  Var_02  O2    C12  O1   C6    174.56  30.0  1
 M4Y  Var_03  H5    C5   O3   C4   -108.85  30.0  3
 M4Y  Var_04  H13C  C13  C11  C12     0.40  30.0  2
 M4Y  Var_05  H15B  C15  C4   O3     33.16  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
 M4Y  chir_03  C6  C7   C5  O1  negativ
 M4Y  chir_04  C7  C11  C6  C8  negativ
 M4Y  chir_05  C4  C3   C5  O3  both
 M4Y  chir_06  C5  O3   C4  C6  both

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
 M4Y  plan-1  C11  0.020
 M4Y  plan-1  C12  0.020
 M4Y  plan-1  O1   0.020
 M4Y  plan-1  O2   0.020

