# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 09:02:46 2022
#   Inital geometry file: a 197 line input string
#   Ligand name: (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F)cc4)cc5OC(C)(C)C=Cc5c3OC/C=C/C(O)=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
 1AS  1AS  "(~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid"  ligand  76  44  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1AS
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
 1AS  O22  O  O2     0  -0.483   -9.6044  -4.3814  64.7890
 1AS  C21  C  CH3    0  -0.647  -16.2389  -5.0193  73.8464
 1AS  C23  C  CH3    0  -0.411   -9.1027  -5.4341  63.9723
 1AS  C25  C  CH2    0  -0.569  -12.3843  -4.4183  64.8167
 1AS  C28  C  CH3    0  -0.720  -11.7860  -4.6337  61.7691
 1AS  C32  C  CH2    0  -0.186  -16.7171  -4.1036  68.2051
 1AS  C38  C  CR6    0   0.029   -7.2851  -3.5991  68.6847
 1AS  C35  C  C      0   0.391  -19.5193  -4.4693  65.4930
 1AS  C34  C  C1     0  -0.403  -18.4322  -4.8144  66.4919
 1AS  C33  C  C1     0  -0.249  -17.7898  -3.8914  67.1999
 1AS  C17  C  C1     0  -0.253  -17.4372  -6.4609  72.2273
 1AS  C16  C  CT     0   0.144  -16.3557  -6.4263  73.2681
 1AS  C12  C  CR6    0   0.395  -14.7748  -6.3990  71.4514
 1AS  C13  C  CR6    0  -0.133  -15.7833  -6.1137  70.5120
 1AS  C14  C  CR6    0   0.335  -15.4216  -5.7514  69.2238
 1AS  C18  C  C1     0  -0.199  -17.1638  -6.2799  70.9376
 1AS  C5   C  CR66   0  -0.157  -12.1821  -5.2359  67.2610
 1AS  C4   C  CR66   0   0.367  -11.3370  -5.5103  68.3354
 1AS  C3   C  CR16   0  -0.490   -9.9542  -5.4188  68.2569
 1AS  C6   C  CR6    0   0.006  -11.5869  -4.8377  66.0325
 1AS  C2   C  CR6    0   0.372   -9.3841  -5.0647  67.0520
 1AS  C1   C  CR6    0   0.233  -10.2064  -4.7797  65.9401
 1AS  O7   O  O      0  -0.482  -11.7974  -5.8986  69.5427
 1AS  C8   C  CR66   0   0.379  -13.1121  -5.9559  69.8077
 1AS  C9   C  CR66   0  -0.239  -14.0664  -5.6711  68.8285
 1AS  C10  C  CR6    0   0.429  -13.6333  -5.4027  67.4490
 1AS  C11  C  CR16   0  -0.488  -13.4404  -6.3152  71.1076
 1AS  O15  O  O2     0  -0.485  -15.0832  -6.7961  72.6877
 1AS  O19  O  O      0  -0.410  -14.4275  -5.3484  66.5242
 1AS  C26  C  C1     0  -0.248  -12.7005  -5.5796  63.9172
 1AS  C27  C  C      0   0.081  -12.4463  -5.6844  62.6102
 1AS  C29  C  CH3    0  -0.703  -12.8276  -6.9235  61.8527
 1AS  O30  O  O2     0  -0.475  -16.4222  -5.4843  68.3569
 1AS  C31  C  CH2    0  -0.259   -7.1764  -4.9016  67.9383
 1AS  O36  O  O      0  -0.612  -20.0465  -5.4446  64.9190
 1AS  O37  O  OC    -1  -0.600  -19.7947  -3.2634  65.3289
 1AS  C39  C  CR16   0  -0.256   -7.4244  -2.3978  67.9933
 1AS  C40  C  CR16   0  -0.396   -7.4734  -1.1890  68.6695
 1AS  C41  C  CR6    0   0.518   -7.3727  -1.1962  70.0483
 1AS  C42  C  CR16   0  -0.396   -7.2368  -2.3670  70.7663
 1AS  C43  C  CR16   0  -0.276   -7.1988  -3.5690  70.0713
 1AS  F44  F  F      0  -0.314   -7.4114  -0.0269  70.7066
 1AS  H1   H  HCH3   0   0.241  -15.4634  -4.9728  74.6130
 1AS  H2   H  HCH3   0   0.240  -16.0087  -4.2897  73.0684
 1AS  H3   H  HCH3   0   0.242  -17.1844  -4.7276  74.3046
 1AS  H4   H  HCH3   0   0.236   -8.7135  -4.9727  63.0670
 1AS  H5   H  HCH3   0   0.228   -8.2950  -5.9827  64.4609
 1AS  H6   H  HCH3   0   0.227   -9.8946  -6.1336  63.6983
 1AS  H7   H  HCH2   0   0.264  -11.8176  -3.6604  64.2806
 1AS  H8   H  HCH2   0   0.265  -13.3096  -3.9424  65.1345
 1AS  H9   H  HCH3   0   0.240  -11.4294  -3.7754  62.3337
 1AS  H10  H  HCH3   0   0.231  -10.9325  -5.0561  61.2328
 1AS  H11  H  HCH3   0   0.240  -12.4772  -4.2655  61.0064
 1AS  H12  H  HCH2   0   0.239  -15.8231  -3.5450  67.9033
 1AS  H13  H  HCH2   0   0.238  -17.0326  -3.6822  69.1695
 1AS  H14  H  H      0   0.220  -18.1928  -5.8662  66.6124
 1AS  H15  H  H      0   0.245  -18.0514  -2.8467  67.0591
 1AS  H16  H  H      0   0.266  -18.4546  -6.5952  72.5737
 1AS  H17  H  H      0   0.259  -17.9519  -6.2720  70.1971
 1AS  H18  H  HCR6   0   0.300   -9.3652  -5.6388  69.1366
 1AS  H19  H  HCR6   0   0.282  -12.6644  -6.5330  71.8299
 1AS  H20  H  HCH3   0   0.244  -15.8201  -7.4352  75.1081
 1AS  H21  H  HCH3   0   0.238  -17.5529  -7.2161  74.8645
 1AS  H22  H  HCH3   0   0.244  -16.6933  -8.4567  73.9515
 1AS  H23  H  H      0   0.230  -13.1943  -6.4153  64.4031
 1AS  H24  H  HCH3   0   0.235  -13.3178  -7.6609  62.4878
 1AS  H25  H  HCH3   0   0.230  -13.5030  -6.6867  61.0262
 1AS  H26  H  HCH3   0   0.229  -11.9463  -7.3919  61.4066
 1AS  H27  H  HCH2   0   0.255   -7.3085  -5.7527  68.6132
 1AS  H28  H  HCH2   0   0.283   -6.1863  -5.0016  67.4922
 1AS  H30  H  HCR6   0   0.266   -7.4976  -2.3938  66.9129
 1AS  H31  H  HCR6   0   0.280   -7.5822  -0.2562  68.1317
 1AS  H32  H  HCR6   0   0.280   -7.1685  -2.3467  71.8461
 1AS  H33  H  HCR6   0   0.267   -7.1001  -4.4947  70.6258
 1AS  C20  C  CH3    0  -0.661  -16.6149  -7.4495  74.3616
 1AS  O24  O  O2     0  -0.466   -8.0679  -4.9623  66.8364

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
 1AS  C29  C27  single    1.502  0.020  1.502
 1AS  C28  C27  single    1.499  0.020  1.499
 1AS  C27  C26  double    1.336  0.020  1.336
 1AS  C26  C25  single    1.503  0.020  1.503
 1AS  C23  O22  single    1.424  0.020  1.424
 1AS  O22  C1   single    1.359  0.020  1.359
 1AS  C25  C6   single    1.513  0.020  1.513
 1AS  O36  C35  deloc     1.249  0.020  1.249
 1AS  C1   C6   aromatic  1.385  0.020  1.385
 1AS  C1   C2   aromatic  1.412  0.020  1.412
 1AS  C6   C5   aromatic  1.422  0.020  1.422
 1AS  C35  C34  single    1.516  0.020  1.516
 1AS  C35  O37  deloc     1.248  0.020  1.248
 1AS  O19  C10  double    1.220  0.020  1.220
 1AS  C34  C33  double    1.329  0.020  1.329
 1AS  O24  C2   single    1.338  0.020  1.338
 1AS  O24  C31  single    1.419  0.020  1.419
 1AS  C2   C3   aromatic  1.379  0.020  1.379
 1AS  C5   C10  single    1.473  0.020  1.473
 1AS  C5   C4   aromatic  1.394  0.020  1.394
 1AS  C10  C9   single    1.471  0.020  1.471
 1AS  C33  C32  single    1.485  0.020  1.485
 1AS  C31  C38  single    1.505  0.020  1.505
 1AS  C32  O30  single    1.420  0.020  1.420
 1AS  O30  C14  single    1.351  0.020  1.351
 1AS  C39  C38  aromatic  1.393  0.020  1.393
 1AS  C39  C40  aromatic  1.386  0.020  1.386
 1AS  C3   C4   aromatic  1.388  0.020  1.388
 1AS  C4   O7   single    1.349  0.020  1.349
 1AS  C38  C43  aromatic  1.390  0.020  1.390
 1AS  C9   C14  aromatic  1.414  0.020  1.414
 1AS  C9   C8   aromatic  1.397  0.020  1.397
 1AS  C40  C41  aromatic  1.382  0.020  1.382
 1AS  C14  C13  aromatic  1.386  0.020  1.386
 1AS  O7   C8   single    1.342  0.020  1.342
 1AS  C8   C11  aromatic  1.388  0.020  1.388
 1AS  C43  C42  aromatic  1.389  0.020  1.389
 1AS  C41  C42  aromatic  1.380  0.020  1.380
 1AS  C41  F44  single    1.342  0.020  1.342
 1AS  C13  C18  single    1.454  0.020  1.454
 1AS  C13  C12  aromatic  1.407  0.020  1.407
 1AS  C18  C17  double    1.331  0.020  1.331
 1AS  C11  C12  aromatic  1.381  0.020  1.381
 1AS  C12  O15  single    1.335  0.020  1.335
 1AS  C17  C16  single    1.501  0.020  1.501
 1AS  O15  C16  single    1.447  0.020  1.447
 1AS  C16  C21  single    1.526  0.020  1.526
 1AS  C16  C20  single    1.520  0.020  1.520
 1AS  C21  H1   single    0.970  0.020  1.090
 1AS  C21  H2   single    0.970  0.020  1.090
 1AS  C21  H3   single    0.970  0.020  1.090
 1AS  C23  H4   single    0.970  0.020  1.090
 1AS  C23  H5   single    0.970  0.020  1.090
 1AS  C23  H6   single    0.970  0.020  1.090
 1AS  C25  H7   single    0.970  0.020  1.090
 1AS  C25  H8   single    0.970  0.020  1.090
 1AS  C28  H9   single    0.970  0.020  1.090
 1AS  C28  H10  single    0.970  0.020  1.090
 1AS  C28  H11  single    0.970  0.020  1.090
 1AS  C32  H12  single    0.970  0.020  1.090
 1AS  C32  H13  single    0.970  0.020  1.090
 1AS  C34  H14  single    0.930  0.020  1.080
 1AS  C33  H15  single    0.930  0.020  1.080
 1AS  C17  H16  single    0.930  0.020  1.080
 1AS  C18  H17  single    0.930  0.020  1.080
 1AS  C3   H18  single    0.930  0.020  1.080
 1AS  C11  H19  single    0.930  0.020  1.080
 1AS  C20  H20  single    0.970  0.020  1.090
 1AS  C20  H21  single    0.970  0.020  1.090
 1AS  C20  H22  single    0.970  0.020  1.090
 1AS  C26  H23  single    0.930  0.020  1.080
 1AS  C29  H24  single    0.970  0.020  1.090
 1AS  C29  H25  single    0.970  0.020  1.090
 1AS  C29  H26  single    0.970  0.020  1.090
 1AS  C31  H27  single    0.970  0.020  1.090
 1AS  C31  H28  single    0.970  0.020  1.090
 1AS  C39  H30  single    0.930  0.020  1.080
 1AS  C40  H31  single    0.930  0.020  1.080
 1AS  C42  H32  single    0.930  0.020  1.080
 1AS  C43  H33  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
 1AS  C1   O22  C23  115.17  3.000
 1AS  H3   C21  H2   107.68  3.000
 1AS  H3   C21  H1   108.04  3.000
 1AS  H2   C21  H1   108.81  3.000
 1AS  H3   C21  C16  109.85  3.000
 1AS  H2   C21  C16  111.26  3.000
 1AS  H1   C21  C16  111.09  3.000
 1AS  H6   C23  H5   109.09  3.000
 1AS  H6   C23  H4   108.81  3.000
 1AS  H5   C23  H4   108.71  3.000
 1AS  H6   C23  O22  111.24  3.000
 1AS  H5   C23  O22  112.05  3.000
 1AS  H4   C23  O22  106.84  3.000
 1AS  H8   C25  H7   106.40  3.000
 1AS  H8   C25  C26  109.51  3.000
 1AS  H7   C25  C26  110.68  3.000
 1AS  H8   C25  C6   109.55  3.000
 1AS  H7   C25  C6   108.34  3.000
 1AS  C26  C25  C6   112.19  3.000
 1AS  H11  C28  H10  106.35  3.000
 1AS  H11  C28  H9   107.68  3.000
 1AS  H10  C28  H9   107.68  3.000
 1AS  H11  C28  C27  110.43  3.000
 1AS  H10  C28  C27  110.39  3.000
 1AS  H9   C28  C27  113.97  3.000
 1AS  H13  C32  H12  106.28  3.000
 1AS  H13  C32  O30  109.80  3.000
 1AS  H12  C32  O30  110.83  3.000
 1AS  H13  C32  C33  109.38  3.000
 1AS  H12  C32  C33  109.25  3.000
 1AS  O30  C32  C33  111.18  3.000
 1AS  C43  C38  C39  118.87  3.000
 1AS  C43  C38  C31  120.60  3.000
 1AS  C39  C38  C31  120.48  3.000
 1AS  O37  C35  O36  126.96  3.000
 1AS  O37  C35  C34  117.70  3.000
 1AS  O36  C35  C34  115.33  3.000
 1AS  H14  C34  C33  120.48  3.000
 1AS  H14  C34  C35  116.87  3.000
 1AS  C33  C34  C35  122.65  3.000
 1AS  H15  C33  C34  118.85  3.000
 1AS  H15  C33  C32  113.52  3.000
 1AS  C34  C33  C32  127.62  3.000
 1AS  H16  C17  C18  121.32  3.000
 1AS  H16  C17  C16  117.24  3.000
 1AS  C18  C17  C16  121.38  3.000
 1AS  C20  C16  O15  105.46  3.000
 1AS  C20  C16  C17  111.13  3.000
 1AS  O15  C16  C17  110.46  3.000
 1AS  C20  C16  C21  111.18  3.000
 1AS  O15  C16  C21  108.69  3.000
 1AS  C17  C16  C21  109.83  3.000
 1AS  O15  C12  C11  118.17  3.000
 1AS  O15  C12  C13  120.87  3.000
 1AS  C11  C12  C13  120.93  3.000
 1AS  C18  C13  C14  123.34  3.000
 1AS  C18  C13  C12  117.50  3.000
 1AS  C14  C13  C12  119.10  3.000
 1AS  O30  C14  C9   121.29  3.000
 1AS  C9   C14  C13  121.65  3.000
 1AS  O30  C14  C13  117.06  3.000
 1AS  H17  C18  C13  119.38  3.000
 1AS  H17  C18  C17  120.99  3.000
 1AS  C13  C18  C17  119.62  3.000
 1AS  C10  C5   C6   123.67  3.000
 1AS  C10  C5   C4   118.46  3.000
 1AS  C6   C5   C4   117.85  3.000
 1AS  O7   C4   C3   114.17  3.000
 1AS  O7   C4   C5   122.64  3.000
 1AS  C3   C4   C5   123.18  3.000
 1AS  H18  C3   C2   122.54  3.000
 1AS  H18  C3   C4   118.89  3.000
 1AS  C2   C3   C4   118.56  3.000
 1AS  C1   C6   C5   119.12  3.000
 1AS  C5   C6   C25  123.45  3.000
 1AS  C1   C6   C25  117.39  3.000
 1AS  O24  C2   C1   115.51  3.000
 1AS  O24  C2   C3   124.55  3.000
 1AS  C1   C2   C3   119.94  3.000
 1AS  C2   C1   C6   121.30  3.000
 1AS  C2   C1   O22  117.92  3.000
 1AS  C6   C1   O22  120.70  3.000
 1AS  C8   O7   C4   121.54  3.000
 1AS  C11  C8   C9   123.21  3.000
 1AS  C11  C8   O7   115.31  3.000
 1AS  C9   C8   O7   121.48  3.000
 1AS  C10  C9   C8   119.58  3.000
 1AS  C8   C9   C14  116.57  3.000
 1AS  C10  C9   C14  123.70  3.000
 1AS  O19  C10  C9   121.83  3.000
 1AS  C9   C10  C5   115.51  3.000
 1AS  O19  C10  C5   122.65  3.000
 1AS  H19  C11  C8   120.50  3.000
 1AS  H19  C11  C12  120.97  3.000
 1AS  C8   C11  C12  118.53  3.000
 1AS  C12  O15  C16  119.92  3.000
 1AS  H23  C26  C27  117.66  3.000
 1AS  H23  C26  C25  115.01  3.000
 1AS  C27  C26  C25  127.33  3.000
 1AS  C29  C27  C26  120.67  3.000
 1AS  C26  C27  C28  125.30  3.000
 1AS  C29  C27  C28  114.03  3.000
 1AS  H26  C29  H25  106.40  3.000
 1AS  H26  C29  H24  108.09  3.000
 1AS  H25  C29  H24  108.02  3.000
 1AS  H26  C29  C27  110.77  3.000
 1AS  H25  C29  C27  111.07  3.000
 1AS  H24  C29  C27  112.25  3.000
 1AS  C14  O30  C32  114.50  3.000
 1AS  H28  C31  H27  106.90  3.000
 1AS  H28  C31  O24  104.41  3.000
 1AS  H27  C31  O24  111.71  3.000
 1AS  H28  C31  C38  110.35  3.000
 1AS  H27  C31  C38  111.01  3.000
 1AS  O24  C31  C38  112.13  3.000
 1AS  H30  C39  C40  118.76  3.000
 1AS  H30  C39  C38  120.34  3.000
 1AS  C40  C39  C38  120.89  3.000
 1AS  H31  C40  C41  120.49  3.000
 1AS  H31  C40  C39  120.86  3.000
 1AS  C41  C40  C39  118.65  3.000
 1AS  F44  C41  C42  119.12  3.000
 1AS  F44  C41  C40  118.85  3.000
 1AS  C42  C41  C40  122.03  3.000
 1AS  H32  C42  C43  120.91  3.000
 1AS  H32  C42  C41  120.63  3.000
 1AS  C43  C42  C41  118.46  3.000
 1AS  H33  C43  C42  119.06  3.000
 1AS  H33  C43  C38  119.86  3.000
 1AS  C42  C43  C38  121.08  3.000
 1AS  H22  C20  H21  108.03  3.000
 1AS  H22  C20  H20  108.78  3.000
 1AS  H21  C20  H20  107.98  3.000
 1AS  H22  C20  C16  111.32  3.000
 1AS  H21  C20  C16  109.55  3.000
 1AS  H20  C20  C16  111.06  3.000
 1AS  C31  O24  C2   119.76  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
 1AS  CONST_01  C41  C40  C39  C38     0.00   0.0  0
 1AS  CONST_02  C41  C42  C43  C38     0.00   0.0  0
 1AS  CONST_03  C9   C14  C13  C12     0.00   0.0  0
 1AS  CONST_04  C9   C8   C11  C12     0.00   0.0  0
 1AS  CONST_05  C8   C9   C14  C13     0.00   0.0  0
 1AS  CONST_06  C8   C11  C12  C13     0.00   0.0  0
 1AS  CONST_07  C5   C10  C9   C14   180.00   0.0  0
 1AS  CONST_08  C11  C8   C9   C14     0.00   0.0  0
 1AS  CONST_09  C11  C12  C13  C14     0.00   0.0  0
 1AS  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 1AS  CONST_11  C8   C9   C10  C5      0.00   0.0  0
 1AS  CONST_12  C2   C3   C4   C5      0.00   0.0  0
 1AS  CONST_13  C8   O7   C4   C5      0.00   0.0  0
 1AS  CONST_14  C1   C6   C5   C4      0.00   0.0  0
 1AS  CONST_15  C9   C10  C5   C4      0.00   0.0  0
 1AS  CONST_16  C1   C2   C3   C4      0.00   0.0  0
 1AS  CONST_17  C9   C8   O7   C4      0.00   0.0  0
 1AS  CONST_18  C11  C8   O7   C4    180.00   0.0  0
 1AS  CONST_19  C6   C1   C2   C3      0.00   0.0  0
 1AS  CONST_20  C6   C5   C4   C3      0.00   0.0  0
 1AS  CONST_21  C8   O7   C4   C3    180.00   0.0  0
 1AS  CONST_22  C9   C10  C5   C6    180.00   0.0  0
 1AS  CONST_23  C42  C43  C38  C39     0.00   0.0  0
 1AS  CONST_24  C42  C41  C40  C39     0.00   0.0  0
 1AS  CONST_25  C43  C38  C39  C40     0.00   0.0  0
 1AS  CONST_26  C43  C42  C41  C40     0.00   0.0  0
 1AS  CONST_27  C5   C6   C1   O22   180.00   0.0  0
 1AS  CONST_28  C3   C2   C1   O22   180.00   0.0  0
 1AS  CONST_29  C2   C1   C6   C25   180.00   0.0  0
 1AS  CONST_30  C10  C5   C6   C25     0.00   0.0  0
 1AS  CONST_31  C4   C5   C6   C25   180.00   0.0  0
 1AS  CONST_32  O30  C14  C13  C12   180.00   0.0  0
 1AS  CONST_33  O19  C10  C9   C14     0.00   0.0  0
 1AS  CONST_34  O30  C14  C13  C18     0.00   0.0  0
 1AS  CONST_35  O19  C10  C5   C4    180.00   0.0  0
 1AS  CONST_36  O24  C2   C3   C4    180.00   0.0  0
 1AS  CONST_37  O24  C2   C1   C6    180.00   0.0  0
 1AS  CONST_38  O19  C10  C5   C6      0.00   0.0  0
 1AS  CONST_39  O19  C10  C9   C8    180.00   0.0  0
 1AS  CONST_40  O30  C14  C9   C8    180.00   0.0  0
 1AS  CONST_41  O30  C14  C9   C10     0.00   0.0  0
 1AS  CONST_42  C40  C39  C38  C31   180.00   0.0  0
 1AS  CONST_43  C42  C43  C38  C31   180.00   0.0  0
 1AS  CONST_44  F44  C41  C40  C39   180.00   0.0  0
 1AS  CONST_45  F44  C41  C42  C43   180.00   0.0  0
 1AS  CONST_46  H31  C40  C39  C38   180.00   0.0  0
 1AS  CONST_47  H32  C42  C43  C38   180.00   0.0  0
 1AS  CONST_48  H19  C11  C12  C13   180.00   0.0  0
 1AS  CONST_49  H18  C3   C4   C5    180.00   0.0  0
 1AS  CONST_50  H18  C3   C2   C1    180.00   0.0  0
 1AS  CONST_51  H18  C3   C4   O7      0.00   0.0  0
 1AS  CONST_52  H19  C11  C8   O7      0.00   0.0  0
 1AS  CONST_53  H19  C11  C8   C9    180.00   0.0  0
 1AS  CONST_54  H19  C11  C12  O15     0.00   0.0  0
 1AS  CONST_55  H33  C43  C38  C39   180.00   0.0  0
 1AS  CONST_56  H32  C42  C41  C40   180.00   0.0  0
 1AS  CONST_57  H30  C39  C40  C41   180.00   0.0  0
 1AS  CONST_58  H33  C43  C42  C41   180.00   0.0  0
 1AS  CONST_59  H31  C40  C41  C42   180.00   0.0  0
 1AS  CONST_60  H30  C39  C38  C43   180.00   0.0  0
 1AS  Var_01    C14  C13  C18  C17  -171.44  30.0  1
 1AS  Var_02    C12  C13  C18  C17    11.57  30.0  1
 1AS  Var_03    C12  O15  C16  C17    37.61  30.0  1
 1AS  Var_04    C13  C18  C17  C16     3.24  30.0  1
 1AS  Var_05    C13  C12  O15  C16   -25.72  30.0  1
 1AS  Var_06    C11  C12  O15  C16   156.21  30.0  1
 1AS  Var_07    O15  C16  C17  C18   -26.34  30.0  1
 1AS  Var_08    C18  C17  C16  C21    93.54  30.0  1
 1AS  Var_09    C12  O15  C16  C21   -82.95  30.0  1
 1AS  Var_10    C20  C16  O15  C12   157.76  30.0  1
 1AS  Var_11    C20  C16  C17  C18  -143.03  30.0  1
 1AS  Var_12    H17  C18  C17  C16  -177.86  30.0  1
 1AS  Var_13    H17  C18  C13  C12  -167.34  30.0  1
 1AS  Var_14    H16  C17  C18  C13  -179.52  30.0  1
 1AS  Var_15    H17  C18  C13  C14     9.64  30.0  1
 1AS  Var_16    H16  C17  C16  O15   156.31  30.0  1
 1AS  Var_17    C6   C1   O22  C23  -100.47  30.0  2
 1AS  Var_18    C2   C1   O22  C23    82.69  30.0  2
 1AS  Var_19    C9   C14  O30  C32   -82.50  30.0  2
 1AS  Var_20    C13  C14  O30  C32    97.85  30.0  2
 1AS  Var_21    C2   O24  C31  C38   -70.25  30.0  2
 1AS  Var_22    C26  C25  C6   C5    -90.33  30.0  2
 1AS  Var_23    C31  O24  C2   C3    -15.37  30.0  1
 1AS  Var_24    C26  C25  C6   C1     91.99  30.0  2
 1AS  Var_25    C31  O24  C2   C1    164.56  30.0  1
 1AS  Var_26    C39  C38  C31  O24   -40.98  30.0  2
 1AS  Var_27    C43  C38  C31  O24   141.41  30.0  2
 1AS  Var_28    H16  C17  C16  C21   -83.81  30.0  1
 1AS  Var_29    H1   C21  C16  C17   179.49  30.0  3
 1AS  Var_30    H2   C21  C16  C17   -59.13  30.0  3
 1AS  Var_31    H3   C21  C16  C17    60.01  30.0  3
 1AS  Var_32    H20  C20  C16  C17   179.04  30.0  3
 1AS  Var_33    H21  C20  C16  C17   -61.77  30.0  3
 1AS  Var_34    H22  C20  C16  C17    57.66  30.0  3
 1AS  Var_35    H7   C25  C6   C5    147.19  30.0  2
 1AS  Var_36    H8   C25  C6   C5     31.51  30.0  2
 1AS  Var_37    H7   C25  C6   C1    -30.49  30.0  2
 1AS  Var_38    H8   C25  C6   C1   -146.17  30.0  2
 1AS  Var_39    H1   C21  C16  O15   -59.57  30.0  3
 1AS  Var_40    H2   C21  C16  O15    61.82  30.0  3
 1AS  Var_41    H3   C21  C16  O15  -179.04  30.0  3
 1AS  Var_42    H20  C20  C16  O15    59.32  30.0  3
 1AS  Var_43    H21  C20  C16  O15   178.52  30.0  3
 1AS  Var_44    H22  C20  C16  O15   -62.06  30.0  3
 1AS  Var_45    H16  C17  C16  C20    39.62  30.0  1
 1AS  Var_46    H27  C31  C38  C39  -166.71  30.0  2
 1AS  Var_47    H28  C31  C38  C39    74.96  30.0  2
 1AS  Var_48    H27  C31  C38  C43    15.68  30.0  2
 1AS  Var_49    H28  C31  C38  C43  -102.65  30.0  2
 1AS  Var_50    C14  O30  C32  C33   177.84  30.0  3
 1AS  Var_51    C27  C26  C25  C6   -126.23  30.0  1
 1AS  Var_52    H20  C20  C16  C21   -58.31  30.0  3
 1AS  Var_53    H21  C20  C16  C21    60.89  30.0  3
 1AS  Var_54    H22  C20  C16  C21  -179.68  30.0  3
 1AS  Var_55    H12  C32  O30  C14    56.12  30.0  2
 1AS  Var_56    H13  C32  O30  C14   -60.98  30.0  2
 1AS  Var_57    H23  C26  C25  C6     54.02  30.0  1
 1AS  Var_58    H27  C31  O24  C2     55.10  30.0  3
 1AS  Var_59    H28  C31  O24  C2    170.27  30.0  3
 1AS  Var_60    H4   C23  O22  C1    176.33  30.0  3
 1AS  Var_61    H5   C23  O22  C1    -64.71  30.0  3
 1AS  Var_62    H6   C23  O22  C1     57.70  30.0  3
 1AS  Var_63    H1   C21  C16  C20    56.08  30.0  3
 1AS  Var_64    H2   C21  C16  C20   177.47  30.0  3
 1AS  Var_65    H3   C21  C16  C20   -63.39  30.0  3
 1AS  Var_66    C29  C27  C26  C25   179.89   0.0  2
 1AS  Var_67    C28  C27  C26  C25    -0.32   0.0  2
 1AS  Var_68    C35  C34  C33  C32   179.79   0.0  2
 1AS  Var_69    O30  C32  C33  C34    -0.28  30.0  3
 1AS  Var_70    O36  C35  C34  C33  -178.91  30.0  2
 1AS  Var_71    O37  C35  C34  C33     1.04  30.0  2
 1AS  Var_72    H23  C26  C27  C28   179.43   0.0  2
 1AS  Var_73    H14  C34  C33  C32    -0.11   0.0  2
 1AS  Var_74    H15  C33  C34  C35    -0.03   0.0  2
 1AS  Var_75    H23  C26  C27  C29    -0.36   0.0  2
 1AS  Var_76    H24  C29  C27  C28  -179.16  30.0  3
 1AS  Var_77    H25  C29  C27  C28   -58.11  30.0  3
 1AS  Var_78    H26  C29  C27  C28    59.91  30.0  3
 1AS  Var_79    H12  C32  C33  C34   122.35  30.0  3
 1AS  Var_80    H13  C32  C33  C34  -121.70  30.0  3
 1AS  Var_81    H24  C29  C27  C26     0.65  30.0  3
 1AS  Var_82    H25  C29  C27  C26   121.70  30.0  3
 1AS  Var_83    H26  C29  C27  C26  -120.28  30.0  3
 1AS  Var_84    H9   C28  C27  C26     5.44  30.0  3
 1AS  Var_85    H10  C28  C27  C26   126.76  30.0  3
 1AS  Var_86    H11  C28  C27  C26  -115.92  30.0  3
 1AS  Var_87    H7   C25  C26  C27    -5.09  30.0  3
 1AS  Var_88    H8   C25  C26  C27   111.90  30.0  3
 1AS  Var_89    H9   C28  C27  C29  -174.76  30.0  3
 1AS  Var_90    H10  C28  C27  C29   -53.43  30.0  3
 1AS  Var_91    H11  C28  C27  C29    63.88  30.0  3
 1AS  Var_92    H15  C33  C32  O30   179.55  30.0  1
 1AS  Var_93    H14  C34  C35  O36     0.99  30.0  2
 1AS  Var_94    H14  C34  C35  O37  -179.06  30.0  2
 1AS  Var_95    H15  C33  C34  H14  -179.93   0.0  2

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
 1AS  plan-1  C38  0.020
 1AS  plan-1  C31  0.020
 1AS  plan-1  C39  0.020
 1AS  plan-1  C40  0.020
 1AS  plan-1  C41  0.020
 1AS  plan-1  C42  0.020
 1AS  plan-1  C43  0.020
 1AS  plan-1  F44  0.020
 1AS  plan-1  H30  0.020
 1AS  plan-1  H31  0.020
 1AS  plan-1  H32  0.020
 1AS  plan-1  H33  0.020
 1AS  plan-2  O22  0.020
 1AS  plan-2  C25  0.020
 1AS  plan-2  C5   0.020
 1AS  plan-2  C4   0.020
 1AS  plan-2  C3   0.020
 1AS  plan-2  C6   0.020
 1AS  plan-2  C2   0.020
 1AS  plan-2  C1   0.020
 1AS  plan-2  O7   0.020
 1AS  plan-2  C10  0.020
 1AS  plan-2  H18  0.020
 1AS  plan-2  O24  0.020
 1AS  plan-3  C12  0.020
 1AS  plan-3  C13  0.020
 1AS  plan-3  C14  0.020
 1AS  plan-3  C18  0.020
 1AS  plan-3  O7   0.020
 1AS  plan-3  C8   0.020
 1AS  plan-3  C9   0.020
 1AS  plan-3  C10  0.020
 1AS  plan-3  C11  0.020
 1AS  plan-3  O15  0.020
 1AS  plan-3  O30  0.020
 1AS  plan-3  H19  0.020
 1AS  plan-4  C5   0.020
 1AS  plan-4  C9   0.020
 1AS  plan-4  C10  0.020
 1AS  plan-4  O19  0.020
 1AS  plan-5  C35  0.020
 1AS  plan-5  C34  0.020
 1AS  plan-5  O36  0.020
 1AS  plan-5  O37  0.020
 1AS  plan-6  C25  0.020
 1AS  plan-6  C28  0.020
 1AS  plan-6  C26  0.020
 1AS  plan-6  C27  0.020
 1AS  plan-6  C29  0.020
 1AS  plan-6  H23  0.020
 1AS  plan-7  C32  0.020
 1AS  plan-7  C35  0.020
 1AS  plan-7  C34  0.020
 1AS  plan-7  C33  0.020
 1AS  plan-7  H14  0.020
 1AS  plan-7  H15  0.020

