# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 03:19:14 2020
#   Inital geometry file: a 238 line input string
#   Ligand name: (1S,3R,4R)-3-hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl}-5-oxofuran-2(5H)-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene}-3,5,5-trimethylcyclohexyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[C@H]1CC(C)(C)[C](=[C@]=[CH]/C(C)=C/C=C/C=C/C=C(C)/C=C/2OC(=O)C(=C/2)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)[C@](C)(O)C1
#
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
 PID  PID  '(1S,3R,4R)-3-hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl}-5-oxofuran-2(5H)-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene}-3,5,5-trimethylcyclohexyl acetate'  ligand  96  46  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PID
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
 PID  C1    C  CT    0   0.236  58.0856  87.4329  29.9305
 PID  C2    C  CH2   0  -0.483  59.3733  87.7556  30.6471
 PID  C3    C  CH1   0   0.068  59.7792  89.2098  30.5053
 PID  C4    C  CH2   0  -0.461  59.8137  89.5705  29.0300
 PID  C5    C  CT    0  -0.126  58.4548  89.4865  28.3164
 PID  C6    C  CT    0   0.249  57.6300  88.2754  28.8007
 PID  C7    C  C1    0  -0.289  56.7091  87.6971  27.7888
 PID  C8    C  C1    0  -0.280  55.3802  87.6885  27.9307
 PID  C9    C  CR5   0  -0.065  54.4231  87.1550  26.9900
 PID  C10   C  CR5   0   0.533  54.7196  86.5250  25.6962
 PID  C11   C  CR15  0  -0.331  53.0754  87.1308  27.1220
 PID  C12   C  CR5   0   0.425  52.5081  86.5112  25.9671
 PID  C13   C  C1    0  -0.405  51.2009  86.2919  25.7116
 PID  C14   C  C     0   0.129  50.5571  85.6792  24.5818
 PID  C15   C  C1    0  -0.279  49.1958  85.6218  24.6312
 PID  C16   C  C1    0  -0.271  48.3053  85.0807  23.6528
 PID  C17   C  C1    0  -0.236  46.9626  85.0742  23.8379
 PID  C18   C  C1    0  -0.250  46.0156  84.5512  22.9012
 PID  C19   C  C1    0  -0.255  44.6832  84.5390  23.1401
 PID  C20   C  C1    0  -0.316  43.7156  84.0190  22.2183
 PID  C21   C  C     0   0.116  42.3782  83.9310  22.4164
 PID  C22   C  C1    0  -0.514  41.5559  83.3613  21.3544
 PID  C23   C  CSP   0   0.271  40.2604  83.1761  21.4576
 PID  C24   C  C     0   0.037  38.9836  82.9842  21.6239
 PID  C25   C  CT    0  -0.160  37.9613  84.0665  21.2702
 PID  C26   C  CH2   0  -0.434  37.0436  84.2772  22.4870
 PID  C27   C  CH1   0   0.059  36.4715  82.9823  23.0362
 PID  C28   C  CH2   0  -0.483  37.5836  82.0375  23.4459
 PID  C29   C  CT    0   0.142  38.4967  81.6845  22.2647
 PID  C31   C  CH3   0  -0.771  33.8187  83.8796  25.4525
 PID  CM1   C  CH3   0  -0.693  57.6606  85.9957  30.0703
 PID  CM2   C  CH3   0  -0.671  58.7350  89.3908  26.8135
 PID  CM3   C  CH3   0  -0.642  57.6329  90.7532  28.5750
 PID  CM4   C  CH3   0  -0.740  51.3624  85.1445  23.4355
 PID  CM5   C  CH3   0  -0.750  41.6749  84.3615  23.6648
 PID  CM6   C  CH3   0  -0.656  38.6569  85.3955  20.9754
 PID  CM7   C  CH3   0  -0.631  37.1407  83.6906  20.0279
 PID  CM8   C  CH3   0  -0.677  39.6423  80.8092  22.7614
 PID  O1    O  O2    0  -0.498  57.0655  88.4113  30.0969
 PID  O2    O  OH1   0  -0.677  61.0528  89.3496  31.1061
 PID  O3    O  O     0  -0.412  55.7600  86.3129  25.1328
 PID  O4    O  O     0  -0.476  53.5350  86.1611  25.1304
 PID  O5    O  OH1   0  -0.661  37.7711  80.9938  21.2598
 PID  O6    O  O2    0  -0.470  35.7043  83.2465  24.2250
 PID  O7    O  O     0  -0.455  33.8703  83.7650  23.0520
 PID  H21   H  HCH2  0   0.248  59.2620  87.4872  31.7031
 PID  H22A  H  HCH2  0   0.238  60.1661  87.1194  30.2397
 PID  H3    H  HCH1  0   0.204  59.0492  89.8414  31.0284
 PID  H41   H  HCH2  0   0.236  60.2063  90.5841  28.8953
 PID  H42   H  HCH2  0   0.230  60.5219  88.8930  28.5396
 PID  H7    H  H     0   0.277  57.1708  87.2834  26.9018
 PID  H8    H  H     0   0.256  54.9442  88.1089  28.8306
 PID  H11   H  HCR5  0   0.286  52.4944  87.5079  27.9508
 PID  H13   H  H     0   0.274  50.5459  86.6446  26.5009
 PID  H15   H  H     0   0.254  48.7145  86.0341  25.5140
 PID  H16   H  H     0   0.258  48.7057  84.6622  22.7359
 PID  H17   H  H     0   0.256  46.5625  85.4904  24.7592
 PID  H18   H  H     0   0.253  46.3963  84.1463  21.9675
 PID  H19   H  H     0   0.256  44.3371  84.9453  24.0849
 PID  H20   H  H     0   0.246  44.1077  83.6533  21.2729
 PID  H22   H  H     0   0.263  42.0581  83.0658  20.4365
 PID  H261  H  HCH2  0   0.236  37.6189  84.7644  23.2819
 PID  H262  H  HCH2  0   0.249  36.2408  84.9632  22.2047
 PID  H27   H  HCH1  0   0.241  35.8262  82.4972  22.3009
 PID  H281  H  HCH2  0   0.242  38.1873  82.5021  24.2315
 PID  H282  H  HCH2  0   0.256  37.1666  81.1151  23.8645
 PID  H311  H  HCH3  0   0.260  32.7616  84.1071  25.3491
 PID  H312  H  HCH3  0   0.270  33.9388  83.0131  26.1022
 PID  H313  H  HCH3  0   0.273  34.3138  84.7204  25.9406
 PID  HM11  H  HCH3  0   0.247  56.7218  85.7835  29.5631
 PID  HM12  H  HCH3  0   0.237  58.4268  85.3389  29.6564
 PID  HM13  H  HCH3  0   0.239  57.5450  85.7403  31.1254
 PID  HM21  H  HCH3  0   0.236  57.8247  89.4782  26.2187
 PID  HM22  H  HCH3  0   0.240  59.4027  90.2004  26.5149
 PID  HM23  H  HCH3  0   0.233  59.2241  88.4512  26.5483
 PID  HM31  H  HCH3  0   0.229  56.6322  90.6715  28.1451
 PID  HM32  H  HCH3  0   0.234  57.5251  90.9651  29.6385
 PID  HM33  H  HCH3  0   0.230  58.1203  91.6142  28.1149
 PID  HM41  H  HCH3  0   0.251  50.7365  84.6786  22.6791
 PID  HM42  H  HCH3  0   0.250  51.9323  85.9351  22.9464
 PID  HM43  H  HCH3  0   0.250  52.0786  84.3939  23.7704
 PID  HM51  H  HCH3  0   0.249  41.1715  83.5130  24.1332
 PID  HM52  H  HCH3  0   0.257  42.3385  84.8010  24.4040
 PID  HM53  H  HCH3  0   0.252  40.8970  85.0934  23.4394
 PID  HM61  H  HCH3  0   0.233  37.9084  86.1652  20.7769
 PID  HM62  H  HCH3  0   0.233  39.2631  85.7308  21.8185
 PID  HM63  H  HCH3  0   0.234  39.3047  85.3263  20.1005
 PID  HM71  H  HCH3  0   0.222  36.4826  84.5227  19.7682
 PID  HM72  H  HCH3  0   0.228  37.7975  83.5098  19.1756
 PID  HM73  H  HCH3  0   0.240  36.5209  82.8089  20.1647
 PID  HM81  H  HCH3  0   0.237  39.2412  79.9031  23.2219
 PID  HM82  H  HCH3  0   0.242  40.2952  80.5112  21.9411
 PID  HM83  H  HCH3  0   0.231  40.2497  81.3164  23.5114
 PID  HO2   H  HOH1  0   0.447  61.2953  90.2802  31.0749
 PID  HO5   H  HOH1  0   0.449  37.4008  80.1955  21.6542
 PID  C30   C  C     0   0.562  34.4367  83.6310  24.1081

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
 PID  C1   C2    single  1.509  0.020  1.509
 PID  C1   C6    single  1.481  0.020  1.481
 PID  C1   CM1   single  1.505  0.020  1.505
 PID  C1   O1    single  1.423  0.020  1.423
 PID  C2   C3    single  1.516  0.020  1.516
 PID  C2   H21   single  0.970  0.020  1.090
 PID  C2   H22A  single  0.970  0.020  1.090
 PID  C3   C4    single  1.519  0.020  1.519
 PID  C3   O2    single  1.415  0.020  1.415
 PID  C3   H3    single  0.970  0.020  1.090
 PID  C4   C5    single  1.537  0.020  1.537
 PID  C4   H41   single  0.970  0.020  1.090
 PID  C4   H42   single  0.970  0.020  1.090
 PID  C5   C6    single  1.543  0.020  1.543
 PID  C5   CM2   single  1.532  0.020  1.532
 PID  C5   CM3   single  1.532  0.020  1.532
 PID  C6   C7    single  1.485  0.020  1.485
 PID  C6   O1    single  1.420  0.020  1.420
 PID  C7   C8    double  1.337  0.020  1.337
 PID  C7   H7    single  0.930  0.020  1.080
 PID  C8   C9    single  1.444  0.020  1.444
 PID  C8   H8    single  0.930  0.020  1.080
 PID  C9   C10   single  1.469  0.020  1.469
 PID  C9   C11   double  1.354  0.020  1.354
 PID  C10  O3    double  1.202  0.020  1.202
 PID  C10  O4    single  1.362  0.020  1.362
 PID  C11  C12   single  1.428  0.020  1.428
 PID  C11  H11   single  0.930  0.020  1.080
 PID  C12  C13   double  1.350  0.020  1.350
 PID  C12  O4    single  1.370  0.020  1.370
 PID  C13  C14   single  1.438  0.020  1.438
 PID  C13  H13   single  0.930  0.020  1.080
 PID  C14  C15   double  1.363  0.020  1.363
 PID  C14  CM4   single  1.499  0.020  1.499
 PID  C15  C16   single  1.429  0.020  1.429
 PID  C15  H15   single  0.930  0.020  1.080
 PID  C16  C17   double  1.355  0.020  1.355
 PID  C16  H16   single  0.930  0.020  1.080
 PID  C17  C18   single  1.431  0.020  1.431
 PID  C17  H17   single  0.930  0.020  1.080
 PID  C18  C19   double  1.354  0.020  1.354
 PID  C18  H18   single  0.930  0.020  1.080
 PID  C19  C20   single  1.434  0.020  1.434
 PID  C19  H19   single  0.930  0.020  1.080
 PID  C20  C21   double  1.355  0.020  1.355
 PID  C20  H20   single  0.930  0.020  1.080
 PID  C21  C22   single  1.459  0.020  1.459
 PID  C21  CM5   single  1.496  0.020  1.496
 PID  C22  C23   double  1.313  0.020  1.313
 PID  C22  H22   single  0.930  0.020  1.080
 PID  C23  C24   double  1.302  0.020  1.302
 PID  C24  C25   single  1.530  0.020  1.530
 PID  C24  C29   single  1.529  0.020  1.529
 PID  C25  C26   single  1.539  0.020  1.539
 PID  C25  CM6   single  1.529  0.020  1.529
 PID  C25  CM7   single  1.536  0.020  1.536
 PID  C26  C27   single  1.518  0.020  1.518
 PID  C26  H261  single  0.970  0.020  1.090
 PID  C26  H262  single  0.970  0.020  1.090
 PID  C27  C28   single  1.516  0.020  1.516
 PID  C27  O6    single  1.439  0.020  1.439
 PID  C27  H27   single  0.970  0.020  1.090
 PID  C28  C29   single  1.534  0.020  1.534
 PID  C28  H281  single  0.970  0.020  1.090
 PID  C28  H282  single  0.970  0.020  1.090
 PID  C29  CM8   single  1.525  0.020  1.525
 PID  C29  O5    single  1.419  0.020  1.419
 PID  C30  C31   single  1.500  0.020  1.500
 PID  C30  O6    single  1.330  0.020  1.330
 PID  C30  O7    double  1.206  0.020  1.206
 PID  C31  H311  single  0.970  0.020  1.090
 PID  C31  H312  single  0.970  0.020  1.090
 PID  C31  H313  single  0.970  0.020  1.090
 PID  CM1  HM11  single  0.970  0.020  1.090
 PID  CM1  HM12  single  0.970  0.020  1.090
 PID  CM1  HM13  single  0.970  0.020  1.090
 PID  CM2  HM21  single  0.970  0.020  1.090
 PID  CM2  HM22  single  0.970  0.020  1.090
 PID  CM2  HM23  single  0.970  0.020  1.090
 PID  CM3  HM31  single  0.970  0.020  1.090
 PID  CM3  HM32  single  0.970  0.020  1.090
 PID  CM3  HM33  single  0.970  0.020  1.090
 PID  CM4  HM41  single  0.970  0.020  1.090
 PID  CM4  HM42  single  0.970  0.020  1.090
 PID  CM4  HM43  single  0.970  0.020  1.090
 PID  CM5  HM51  single  0.970  0.020  1.090
 PID  CM5  HM52  single  0.970  0.020  1.090
 PID  CM5  HM53  single  0.970  0.020  1.090
 PID  CM6  HM61  single  0.970  0.020  1.090
 PID  CM6  HM62  single  0.970  0.020  1.090
 PID  CM6  HM63  single  0.970  0.020  1.090
 PID  CM7  HM71  single  0.970  0.020  1.090
 PID  CM7  HM72  single  0.970  0.020  1.090
 PID  CM7  HM73  single  0.970  0.020  1.090
 PID  CM8  HM81  single  0.970  0.020  1.090
 PID  CM8  HM82  single  0.970  0.020  1.090
 PID  CM8  HM83  single  0.970  0.020  1.090
 PID  O2   HO2   single  0.850  0.020  0.980
 PID  O5   HO5   single  0.850  0.020  0.980

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
 PID  O1    C1   CM1   116.31  3.000
 PID  O1    C1   C6     58.51  3.000
 PID  CM1   C1   C6    121.81  3.000
 PID  O1    C1   C2    114.15  3.000
 PID  CM1   C1   C2    113.65  3.000
 PID  C6    C1   C2    120.21  3.000
 PID  H22A  C2   H21   106.86  3.000
 PID  H22A  C2   C3    109.17  3.000
 PID  H21   C2   C3    110.63  3.000
 PID  H22A  C2   C1    108.48  3.000
 PID  H21   C2   C1    108.60  3.000
 PID  C3    C2   C1    112.90  3.000
 PID  H3    C3   O2    109.83  3.000
 PID  H3    C3   C4    109.95  3.000
 PID  O2    C3   C4    111.62  3.000
 PID  H3    C3   C2    109.22  3.000
 PID  O2    C3   C2    107.21  3.000
 PID  C4    C3   C2    108.94  3.000
 PID  H42   C4   H41   106.58  3.000
 PID  H42   C4   C5    109.26  3.000
 PID  H41   C4   C5    108.08  3.000
 PID  H42   C4   C3    107.60  3.000
 PID  H41   C4   C3    110.32  3.000
 PID  C5    C4   C3    114.70  3.000
 PID  CM3   C5   CM2   108.39  3.000
 PID  CM3   C5   C6    108.01  3.000
 PID  CM2   C5   C6    110.89  3.000
 PID  CM3   C5   C4    110.53  3.000
 PID  CM2   C5   C4    107.29  3.000
 PID  C6    C5   C4    111.69  3.000
 PID  O1    C6   C7    114.36  3.000
 PID  O1    C6   C5    115.07  3.000
 PID  C7    C6   C5    115.03  3.000
 PID  O1    C6   C1     58.70  3.000
 PID  C7    C6   C1    119.26  3.000
 PID  C5    C6   C1    121.43  3.000
 PID  H7    C7   C8    120.58  3.000
 PID  H7    C7   C6    116.28  3.000
 PID  C8    C7   C6    123.13  3.000
 PID  H8    C8   C9    114.66  3.000
 PID  H8    C8   C7    119.03  3.000
 PID  C9    C8   C7    126.31  3.000
 PID  C11   C9   C10   106.20  3.000
 PID  C11   C9   C8    127.05  3.000
 PID  C10   C9   C8    126.75  3.000
 PID  O4    C10  O3    120.72  3.000
 PID  O4    C10  C9    107.75  3.000
 PID  O3    C10  C9    131.53  3.000
 PID  H11   C11  C12   123.94  3.000
 PID  H11   C11  C9    127.14  3.000
 PID  C12   C11  C9    108.91  3.000
 PID  O4    C12  C13   124.66  3.000
 PID  O4    C12  C11   107.88  3.000
 PID  C13   C12  C11   127.46  3.000
 PID  H13   C13  C14   116.11  3.000
 PID  H13   C13  C12   113.22  3.000
 PID  C14   C13  C12   130.67  3.000
 PID  CM4   C14  C15   123.29  3.000
 PID  CM4   C14  C13   120.82  3.000
 PID  C15   C14  C13   115.89  3.000
 PID  H15   C15  C16   115.06  3.000
 PID  H15   C15  C14   117.11  3.000
 PID  C16   C15  C14   127.82  3.000
 PID  H16   C16  C17   118.64  3.000
 PID  H16   C16  C15   119.65  3.000
 PID  C17   C16  C15   121.70  3.000
 PID  H17   C17  C18   116.81  3.000
 PID  H17   C17  C16   118.58  3.000
 PID  C18   C17  C16   124.61  3.000
 PID  H18   C18  C19   119.55  3.000
 PID  H18   C18  C17   117.82  3.000
 PID  C19   C18  C17   122.63  3.000
 PID  H19   C19  C20   118.70  3.000
 PID  H19   C19  C18   117.66  3.000
 PID  C20   C19  C18   123.64  3.000
 PID  H20   C20  C21   117.49  3.000
 PID  H20   C20  C19   115.95  3.000
 PID  C21   C20  C19   126.56  3.000
 PID  CM5   C21  C22   117.05  3.000
 PID  CM5   C21  C20   124.57  3.000
 PID  C22   C21  C20   118.37  3.000
 PID  H22   C22  C23   118.94  3.000
 PID  H22   C22  C21   117.41  3.000
 PID  C23   C22  C21   123.65  3.000
 PID  C24   C23  C22   177.14  3.000
 PID  C29   C24  C25   119.04  3.000
 PID  C29   C24  C23   119.42  3.000
 PID  C25   C24  C23   121.43  3.000
 PID  CM7   C25  CM6   107.45  3.000
 PID  CM7   C25  C26   110.77  3.000
 PID  CM6   C25  C26   107.75  3.000
 PID  CM7   C25  C24   111.77  3.000
 PID  CM6   C25  C24   110.82  3.000
 PID  C26   C25  C24   108.21  3.000
 PID  H262  C26  H261  107.09  3.000
 PID  H262  C26  C27   110.60  3.000
 PID  H261  C26  C27   108.34  3.000
 PID  H262  C26  C25   108.65  3.000
 PID  H261  C26  C25   108.76  3.000
 PID  C27   C26  C25   113.20  3.000
 PID  H27   C27  O6    108.83  3.000
 PID  H27   C27  C28   109.80  3.000
 PID  O6    C27  C28   106.39  3.000
 PID  H27   C27  C26   110.98  3.000
 PID  O6    C27  C26   110.06  3.000
 PID  C28   C27  C26   110.66  3.000
 PID  H282  C28  H281  107.05  3.000
 PID  H282  C28  C29   109.09  3.000
 PID  H281  C28  C29   108.79  3.000
 PID  H282  C28  C27   110.42  3.000
 PID  H281  C28  C27   109.52  3.000
 PID  C29   C28  C27   111.84  3.000
 PID  O5    C29  CM8   109.60  3.000
 PID  O5    C29  C28   110.67  3.000
 PID  CM8   C29  C28   109.17  3.000
 PID  O5    C29  C24   106.25  3.000
 PID  CM8   C29  C24   112.66  3.000
 PID  C28   C29  C24   108.46  3.000
 PID  H313  C31  H312  107.22  3.000
 PID  H313  C31  H311  108.83  3.000
 PID  H312  C31  H311  109.30  3.000
 PID  H313  C31  C30   109.98  3.000
 PID  H312  C31  C30   110.92  3.000
 PID  H311  C31  C30   110.51  3.000
 PID  HM13  CM1  HM12  107.46  3.000
 PID  HM13  CM1  HM11  108.27  3.000
 PID  HM12  CM1  HM11  108.17  3.000
 PID  HM13  CM1  C1    110.06  3.000
 PID  HM12  CM1  C1    109.96  3.000
 PID  HM11  CM1  C1    112.75  3.000
 PID  HM23  CM2  HM22  107.33  3.000
 PID  HM23  CM2  HM21  108.08  3.000
 PID  HM22  CM2  HM21  107.58  3.000
 PID  HM23  CM2  C5    111.96  3.000
 PID  HM22  CM2  C5    109.51  3.000
 PID  HM21  CM2  C5    112.17  3.000
 PID  HM33  CM3  HM32  107.59  3.000
 PID  HM33  CM3  HM31  107.60  3.000
 PID  HM32  CM3  HM31  107.94  3.000
 PID  HM33  CM3  C5    109.98  3.000
 PID  HM32  CM3  C5    112.25  3.000
 PID  HM31  CM3  C5    111.30  3.000
 PID  HM43  CM4  HM42  107.08  3.000
 PID  HM43  CM4  HM41  107.28  3.000
 PID  HM42  CM4  HM41  107.43  3.000
 PID  HM43  CM4  C14   111.31  3.000
 PID  HM42  CM4  C14   111.41  3.000
 PID  HM41  CM4  C14   112.07  3.000
 PID  HM53  CM5  HM52  107.73  3.000
 PID  HM53  CM5  HM51  106.33  3.000
 PID  HM52  CM5  HM51  107.70  3.000
 PID  HM53  CM5  C21   110.83  3.000
 PID  HM52  CM5  C21   113.39  3.000
 PID  HM51  CM5  C21   110.55  3.000
 PID  HM63  CM6  HM62  108.01  3.000
 PID  HM63  CM6  HM61  107.82  3.000
 PID  HM62  CM6  HM61  107.74  3.000
 PID  HM63  CM6  C25   111.70  3.000
 PID  HM62  CM6  C25   111.77  3.000
 PID  HM61  CM6  C25   109.63  3.000
 PID  HM73  CM7  HM72  107.89  3.000
 PID  HM73  CM7  HM71  107.73  3.000
 PID  HM72  CM7  HM71  107.65  3.000
 PID  HM73  CM7  C25   113.68  3.000
 PID  HM72  CM7  C25   110.54  3.000
 PID  HM71  CM7  C25   109.14  3.000
 PID  HM83  CM8  HM82  108.13  3.000
 PID  HM83  CM8  HM81  107.48  3.000
 PID  HM82  CM8  HM81  108.08  3.000
 PID  HM83  CM8  C29   112.06  3.000
 PID  HM82  CM8  C29   111.21  3.000
 PID  HM81  CM8  C29   109.73  3.000
 PID  C6    O1   C1     62.78  3.000
 PID  HO2   O2   C3    107.97  3.000
 PID  C12   O4   C10   109.25  3.000
 PID  HO5   O5   C29   108.04  3.000
 PID  C30   O6   C27   119.24  3.000
 PID  O7    C30  O6    123.84  3.000
 PID  O7    C30  C31   124.95  3.000
 PID  O6    C30  C31   111.21  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
 PID  Var_01  C4    C5   C6   C1      6.56  30.0  1
 PID  Var_02  C5    C6   O1   C1   -112.91  30.0  1
 PID  Var_03  C6    C1   C2   C3     23.44  30.0  1
 PID  Var_04  C6    C5   C4   C3    -38.83  30.0  1
 PID  Var_05  C27   C26  C25  C24   -50.26  30.0  1
 PID  Var_06  C29   C24  C25  C26    47.90  30.0  1
 PID  Var_07  C9    C8   C7   C6    179.54   0.0  2
 PID  Var_08  C8    C7   C6   C1     86.39  30.0  3
 PID  Var_09  C10   C9   C8   C7     -0.27  30.0  2
 PID  Var_10  C14   C13  C12  C11  -179.98  30.0  2
 PID  Var_11  C25   C24  C23  C22   118.82  30.0  2
 PID  Var_12  HM11  CM1  C1   C2    178.97  30.0  3
 PID  Var_13  HM21  CM2  C5   C4   -171.39  30.0  3
 PID  Var_14  HM31  CM3  C5   C4   -175.15  30.0  3
 PID  Var_15  HM61  CM6  C25  C24  -177.06  30.0  3
 PID  Var_16  HM71  CM7  C25  C24  -175.58  30.0  3
 PID  Var_17  C15   C14  C13  C12  -179.48  30.0  2
 PID  Var_18  C31   C30  O6   C27  -178.98  30.0  3
 PID  Var_19  H22   C22  C23  C24   149.36   0.0  2
 PID  Var_20  C16   C15  C14  C13   179.56   0.0  2
 PID  Var_21  C18   C17  C16  C15   179.92   0.0  2
 PID  Var_22  C20   C19  C18  C17  -179.92   0.0  2
 PID  Var_23  C22   C21  C20  C19  -179.66   0.0  2
 PID  Var_24  C17   C16  C15  C14   179.21  30.0  2
 PID  Var_25  C19   C18  C17  C16   178.53  30.0  2
 PID  Var_26  C21   C20  C19  C18   177.32  30.0  2
 PID  Var_27  C23   C22  C21  C20   177.07  30.0  2
 PID  Var_28  HM41  CM4  C14  C13   177.77  30.0  3
 PID  Var_29  HM51  CM5  C21  C20  -118.59  30.0  3
 PID  Var_30  H311  C31  C30  O6   -175.00  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
 PID  chir_02  C3   C2   C4   O2   positiv
 PID  chir_05  C27  C26  C28  O6   negativ
 PID  chir_06  C29  CM8  C28  C24  negativ
 PID  chir_07  C1   C6   CM1  O1   both
 PID  chir_08  C6   C1   C5   C7   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
 PID  plan-1  C8   0.020
 PID  plan-1  C9   0.020
 PID  plan-1  C10  0.020
 PID  plan-1  C11  0.020
 PID  plan-1  C12  0.020
 PID  plan-1  C13  0.020
 PID  plan-1  O3   0.020
 PID  plan-1  O4   0.020
 PID  plan-1  H11  0.020
 PID  plan-2  C6   0.020
 PID  plan-2  C7   0.020
 PID  plan-2  C8   0.020
 PID  plan-2  C9   0.020
 PID  plan-2  H7   0.020
 PID  plan-2  H8   0.020
 PID  plan-3  C13  0.020
 PID  plan-3  C14  0.020
 PID  plan-3  C15  0.020
 PID  plan-3  C16  0.020
 PID  plan-3  CM4  0.020
 PID  plan-3  H15  0.020
 PID  plan-4  C15  0.020
 PID  plan-4  C16  0.020
 PID  plan-4  C17  0.020
 PID  plan-4  C18  0.020
 PID  plan-4  H16  0.020
 PID  plan-4  H17  0.020
 PID  plan-5  C17  0.020
 PID  plan-5  C18  0.020
 PID  plan-5  C19  0.020
 PID  plan-5  C20  0.020
 PID  plan-5  H18  0.020
 PID  plan-5  H19  0.020
 PID  plan-6  C19  0.020
 PID  plan-6  C20  0.020
 PID  plan-6  C21  0.020
 PID  plan-6  C22  0.020
 PID  plan-6  CM5  0.020
 PID  plan-6  H20  0.020
 PID  plan-7  C21  0.020
 PID  plan-7  C22  0.020
 PID  plan-7  C23  0.020
 PID  plan-7  C24  0.020
 PID  plan-7  H22  0.020
 PID  plan-8  C31  0.020
 PID  plan-8  O6   0.020
 PID  plan-8  O7   0.020
 PID  plan-8  C30  0.020

