# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:12:41 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
#
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
 AFT  AFT  (6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione  ligand  35  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AFT
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
 AFT  C8A   C  CR15  0   0.055  -4.0636   1.8353   1.1496
 AFT  C9B   C  CR56  0  -0.100  -1.5360   0.3147  -0.3826
 AFT  O7    O  O     0  -0.464  -4.7310   0.8875   0.4217
 AFT  C6A   C  C     0   0.290  -3.8783   0.4456  -0.5952
 AFT  O6A   O  O     0  -0.480  -3.4542  -0.8912  -0.3074
 AFT  C5A   C  CR56  0   0.460  -2.1199  -0.9272  -0.2133
 AFT  C5B   C  CR16  0  -0.517  -1.4036  -2.0921   0.0156
 AFT  C4B   C  CR6   0   0.366  -0.0203  -1.9868   0.0813
 AFT  O4    O  O2    0  -0.451   0.7748  -3.0282   0.2950
 AFT  CM    C  CH3   0  -0.445   0.2072  -4.3185   0.4618
 AFT  C4A   C  CR66  0  -0.164   0.6307  -0.7320  -0.0830
 AFT  C10   C  CR66  0   0.364  -0.1697   0.4084  -0.3129
 AFT  O10   O  O     0  -0.469   0.3621   1.6356  -0.4703
 AFT  C11   C  CR6   0   0.549   1.7038   1.8991  -0.4387
 AFT  O11   O  O     0  -0.403   2.0406   3.0416  -0.5960
 AFT  C12   C  CR56  0  -0.340   2.5373   0.7511  -0.2152
 AFT  C3A   C  CR56  0   0.275   2.0336  -0.5094  -0.0382
 AFT  C3    C  CH2   0  -0.510   3.1384  -1.4984   0.1864
 AFT  C2A   C  CH2   0  -0.585   4.4239  -0.6739   0.1191
 AFT  C9A   C  C     0  -0.424  -2.6112   1.3396  -0.5605
 AFT  C1    C  CR5   0   0.352   3.9953   0.7554  -0.1422
 AFT  C9    C  CR15  0  -0.322  -2.8774   2.1687   0.6668
 AFT  O1    O  O     0  -0.405   4.7344   1.7074  -0.2653
 AFT  H8A1  H  HCR5  0   0.289  -4.5915   2.2044   2.0169
 AFT  H91C  H  HCR5  0   0.278  -2.2011   2.8961   1.0852
 AFT  H9A   H  H     0   0.307  -2.4899   1.9383  -1.4655
 AFT  H6A   H  H     0   0.272  -4.4277   0.4211  -1.5352
 AFT  H5B   H  HCR6  0   0.308  -1.9186  -3.0342   0.1360
 AFT  HM1C  H  HCH3  0   0.243  -0.3462  -4.6300  -0.4262
 AFT  HM2C  H  HCH3  0   0.273   1.0414  -4.9959   0.6182
 AFT  HM3C  H  HCH3  0   0.242  -0.4520  -4.3558   1.3310
 AFT  H31C  H  HCH2  0   0.288   3.0143  -1.9935   1.1499
 AFT  H32C  H  HCH2  0   0.288   3.1067  -2.2822  -0.5706
 AFT  H2A1  H  HCH2  0   0.289   4.9949  -0.7169   1.0483
 AFT  H2A2  H  HCH2  0   0.289   5.0914  -1.0081  -0.6769

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
 AFT  C8A  O7    single    1.369  0.020  1.369
 AFT  C8A  C9    double    1.323  0.020  1.323
 AFT  C9B  C5A   aromatic  1.383  0.020  1.383
 AFT  C9B  C10   aromatic  1.371  0.020  1.371
 AFT  C9B  C9A   single    1.496  0.020  1.496
 AFT  O7   C6A   single    1.399  0.020  1.399
 AFT  C6A  O6A   single    1.432  0.020  1.432
 AFT  C6A  C9A   single    1.551  0.020  1.551
 AFT  O6A  C5A   single    1.338  0.020  1.338
 AFT  C5A  C5B   aromatic  1.387  0.020  1.387
 AFT  C5B  C4B   aromatic  1.389  0.020  1.389
 AFT  C4B  O4    single    1.328  0.020  1.328
 AFT  C4B  C4A   aromatic  1.423  0.020  1.423
 AFT  O4   CM    single    1.420  0.020  1.420
 AFT  C4A  C10   aromatic  1.412  0.020  1.412
 AFT  C4A  C3A   single    1.421  0.020  1.421
 AFT  C10  O10   single    1.347  0.020  1.347
 AFT  O10  C11   single    1.368  0.020  1.368
 AFT  C11  O11   double    1.201  0.020  1.201
 AFT  C11  C12   single    1.436  0.020  1.436
 AFT  C12  C3A   double    1.369  0.020  1.369
 AFT  C12  C1    single    1.460  0.020  1.460
 AFT  C3A  C3    single    1.500  0.020  1.500
 AFT  C3   C2A   single    1.529  0.020  1.529
 AFT  C2A  C1    single    1.515  0.020  1.515
 AFT  C1   O1    double    1.212  0.020  1.212
 AFT  C9A  C9    single    1.505  0.020  1.505
 AFT  C8A  H8A1  single    0.930  0.020  1.080
 AFT  C9   H91C  single    0.930  0.020  1.080
 AFT  C9A  H9A   single    0.970  0.020  1.090
 AFT  C6A  H6A   single    0.970  0.020  1.090
 AFT  C5B  H5B   single    0.930  0.020  1.080
 AFT  CM   HM1C  single    0.970  0.020  1.090
 AFT  CM   HM2C  single    0.970  0.020  1.090
 AFT  CM   HM3C  single    0.970  0.020  1.090
 AFT  C3   H31C  single    0.970  0.020  1.090
 AFT  C3   H32C  single    0.970  0.020  1.090
 AFT  C2A  H2A1  single    0.970  0.020  1.090
 AFT  C2A  H2A2  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
 AFT  H8A1  C8A  C9    130.15  3.000
 AFT  H8A1  C8A  O7    115.17  3.000
 AFT  C9    C8A  O7    114.67  3.000
 AFT  C9A   C9B  C10   132.48  3.000
 AFT  C9A   C9B  C5A   109.05  3.000
 AFT  C10   C9B  C5A   118.42  3.000
 AFT  C6A   O7   C8A   107.95  3.000
 AFT  H6A   C6A  C9A   116.38  3.000
 AFT  H6A   C6A  O6A   107.58  3.000
 AFT  C9A   C6A  O6A   106.96  3.000
 AFT  H6A   C6A  O7    109.09  3.000
 AFT  C9A   C6A  O7    107.44  3.000
 AFT  O6A   C6A  O7    109.23  3.000
 AFT  C5A   O6A  C6A   109.55  3.000
 AFT  C5B   C5A  O6A   123.32  3.000
 AFT  C5B   C5A  C9B   123.83  3.000
 AFT  O6A   C5A  C9B   112.85  3.000
 AFT  H5B   C5B  C4B   122.39  3.000
 AFT  H5B   C5B  C5A   120.32  3.000
 AFT  C4B   C5B  C5A   117.30  3.000
 AFT  C4A   C4B  O4    115.87  3.000
 AFT  C4A   C4B  C5B   121.13  3.000
 AFT  O4    C4B  C5B   123.00  3.000
 AFT  CM    O4   C4B   119.50  3.000
 AFT  HM3C  CM   HM2C  109.14  3.000
 AFT  HM3C  CM   HM1C  109.38  3.000
 AFT  HM2C  CM   HM1C  109.18  3.000
 AFT  HM3C  CM   O4    111.48  3.000
 AFT  HM2C  CM   O4    106.07  3.000
 AFT  HM1C  CM   O4    111.50  3.000
 AFT  C3A   C4A  C10   115.99  3.000
 AFT  C3A   C4A  C4B   125.88  3.000
 AFT  C10   C4A  C4B   118.14  3.000
 AFT  O10   C10  C4A   122.08  3.000
 AFT  O10   C10  C9B   116.73  3.000
 AFT  C4A   C10  C9B   121.19  3.000
 AFT  C11   O10  C10   124.07  3.000
 AFT  C12   C11  O11   128.15  3.000
 AFT  C12   C11  O10   114.77  3.000
 AFT  O11   C11  O10   117.08  3.000
 AFT  C1    C12  C3A   111.33  3.000
 AFT  C1    C12  C11   125.81  3.000
 AFT  C3A   C12  C11   122.86  3.000
 AFT  C3    C3A  C12   110.83  3.000
 AFT  C3    C3A  C4A   128.95  3.000
 AFT  C12   C3A  C4A   120.22  3.000
 AFT  H32C  C3   H31C  106.49  3.000
 AFT  H32C  C3   C2A   112.44  3.000
 AFT  H31C  C3   C2A   112.30  3.000
 AFT  H32C  C3   C3A   110.41  3.000
 AFT  H31C  C3   C3A   110.36  3.000
 AFT  C2A   C3   C3A   104.90  3.000
 AFT  H2A2  C2A  H2A1  106.79  3.000
 AFT  H2A2  C2A  C1    109.65  3.000
 AFT  H2A1  C2A  C1    109.39  3.000
 AFT  H2A2  C2A  C3    112.42  3.000
 AFT  H2A1  C2A  C3    112.41  3.000
 AFT  C1    C2A  C3    106.17  3.000
 AFT  H9A   C9A  C9    113.17  3.000
 AFT  H9A   C9A  C6A   112.85  3.000
 AFT  C9    C9A  C6A   101.03  3.000
 AFT  H9A   C9A  C9B   113.23  3.000
 AFT  C9    C9A  C9B   114.06  3.000
 AFT  C6A   C9A  C9B   101.24  3.000
 AFT  O1    C1   C2A   125.90  3.000
 AFT  O1    C1   C12   127.34  3.000
 AFT  C2A   C1   C12   106.76  3.000
 AFT  H91C  C9   C9A   125.27  3.000
 AFT  H91C  C9   C8A   126.23  3.000
 AFT  C9A   C9   C8A   108.50  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
 AFT  CONST_01  C4B   C5B  C5A  C9B     0.00   0.0  0
 AFT  CONST_02  C4B   C4A  C10  C9B     0.00   0.0  0
 AFT  CONST_03  C4A   C10  C9B  C5A     0.00   0.0  0
 AFT  CONST_04  C4A   C4B  C5B  C5A     0.00   0.0  0
 AFT  CONST_05  C10   C9B  C5A  C5B     0.00   0.0  0
 AFT  CONST_06  C10   C4A  C4B  C5B     0.00   0.0  0
 AFT  CONST_07  O4    C4B  C5B  C5A   180.00   0.0  0
 AFT  CONST_08  C10   C4A  C4B  O4    180.00   0.0  0
 AFT  CONST_09  C3A   C4A  C4B  O4      0.00   0.0  0
 AFT  CONST_10  H5B   C5B  C5A  C9B   180.00   0.0  0
 AFT  Var_01    C9A   C9   C8A  O7     -1.53  30.0  1
 AFT  Var_02    C9    C8A  O7   C6A     5.35  30.0  1
 AFT  Var_03    C5B   C5A  O6A  C6A  -177.85  30.0  1
 AFT  Var_04    C12   C3A  C4A  C4B   179.84  30.0  1
 AFT  Var_05    C11   C12  C3A  C4A     0.58  30.0  1
 AFT  Var_06    C2A   C3   C3A  C4A   179.72  30.0  1
 AFT  Var_07    C12   C11  O10  C10    -0.23  30.0  1
 AFT  Var_08    C3A   C12  C11  O10    -0.40  30.0  1
 AFT  Var_09    C2A   C1   C12  C11   179.46  30.0  1
 AFT  Var_10    C3    C2A  C1   C12     0.23  30.0  1
 AFT  Var_11    C1    C2A  C3   C3A    -0.01  30.0  1
 AFT  Var_12    C4A   C4B  O4   CM   -179.64  30.0  2
 AFT  Var_13    HM1C  CM   O4   C4B    61.11  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
 AFT  chir_01  C6A  O7  O6A  C9A  positiv
 AFT  chir_02  C9A  C9  C6A  C9B  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
 AFT  plan-1  C12  0.020
 AFT  plan-1  C2A  0.020
 AFT  plan-1  C1   0.020
 AFT  plan-1  O1   0.020
 AFT  plan-2  C9B  0.020
 AFT  plan-2  O6A  0.020
 AFT  plan-2  C5A  0.020
 AFT  plan-2  C5B  0.020
 AFT  plan-2  C4B  0.020
 AFT  plan-2  O4   0.020
 AFT  plan-2  C4A  0.020
 AFT  plan-2  C10  0.020
 AFT  plan-2  O10  0.020
 AFT  plan-2  C3A  0.020
 AFT  plan-2  C9A  0.020
 AFT  plan-2  H5B  0.020
 AFT  plan-3  O10  0.020
 AFT  plan-3  C11  0.020
 AFT  plan-3  O11  0.020
 AFT  plan-3  C12  0.020

