# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 15:32:03 2021
#   Inital geometry file: a 196 line input string
#   Ligand name: (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3
#
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
 O8D  O8D  (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone  ligand  79  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O8D
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
 O8D  C10  C  CH1   0   0.006  255.4034  261.4779  251.3529
 O8D  C13  C  CH2   0  -0.695  257.4645  259.0683  249.7765
 O8D  C17  C  CR15  0  -0.004  259.5868  258.8459  246.9368
 O8D  C21  C  C1    0  -0.346  252.6924  256.5612  244.2940
 O8D  C22  C  C1    0  -0.172  252.7628  257.1527  243.1052
 O8D  C24  C  CH2   0  -0.512  252.5730  257.2550  240.6211
 O8D  C02  C  C     0   0.550  252.5022  257.2419  245.6015
 O8D  N03  N  NH1   0  -0.647  251.9247  258.4576  245.5878
 O8D  C04  C  CH2   0  -0.348  251.6304  259.1933  246.7998
 O8D  C05  C  C1    0  -0.207  252.7689  260.0189  247.3177
 O8D  C06  C  C1    0  -0.254  253.1838  259.9800  248.5857
 O8D  C07  C  C     0   0.141  254.1841  260.8579  249.1982
 O8D  C08  C  CH3   0  -0.779  254.8376  261.8858  248.3255
 O8D  C09  C  C1    0  -0.314  254.4491  260.6961  250.5036
 O8D  C11  C  CH2   0  -0.590  256.6947  260.6740  251.6197
 O8D  C12  C  C     0   0.410  257.4675  260.4705  250.3421
 O8D  C14  C  CR5   0   0.510  258.0403  258.9918  248.4170
 O8D  N15  N  N     0  -0.396  257.4053  259.0048  247.3020
 O8D  C16  C  CR5   0  -0.020  258.3800  258.9127  246.3311
 O8D  O18  O  O     0  -0.393  259.3740  258.9068  248.2663
 O8D  O19  O  O     0  -0.383  258.0360  261.3794  249.7855
 O8D  O20  O  OH1   0  -0.669  254.7335  261.7465  252.5650
 O8D  C23  C  CH1   0  -0.326  253.0839  256.4407  241.8170
 O8D  C25  C  C1    0  -0.148  251.1005  257.5004  240.7130
 O8D  C27  C  CH1   0   0.072  254.5920  256.1418  241.7606
 O8D  O31  O  O2    0  -0.478  255.2886  257.3855  241.9677
 O8D  C32  C  C     0   0.614  255.9135  257.6212  243.1153
 O8D  C33  C  CH1   0  -0.193  256.4242  259.0521  243.1403
 O8D  N34  N  NT    0  -0.478  256.9682  259.3708  244.4432
 O8D  C35  C  C     0   0.504  258.0923  258.7826  244.8868
 O8D  O36  O  O     0  -0.483  258.8410  258.1405  244.1616
 O8D  C37  C  CH2   0  -0.276  256.2178  260.4358  245.0981
 O8D  C38  C  CH2   0  -0.463  255.6334  261.1920  243.9166
 O8D  C39  C  CH2   0  -0.483  255.2815  260.0700  242.9499
 O8D  O40  O  O     0  -0.418  256.0401  256.8341  244.0117
 O8D  H1   H  HCH1  0   0.236  255.6890  262.4130  250.8592
 O8D  H2   H  HCH2  0   0.316  256.4330  258.7098  249.7442
 O8D  H3   H  HCH2  0   0.325  257.9947  258.4155  250.4776
 O8D  H4   H  HCR5  0   0.311  260.6032  258.7638  246.5900
 O8D  H5   H  H     0   0.261  252.8521  255.4906  244.3760
 O8D  H6   H  H     0   0.252  252.6323  258.2288  243.0214
 O8D  H7   H  HCH2  0   0.258  252.7861  256.7135  239.6957
 O8D  H8   H  HCH2  0   0.244  253.1093  258.2061  240.5631
 O8D  H9   H  H     0   0.233  251.1237  259.6083  240.8133
 O8D  H10  H  H     0   0.238  249.4603  258.8130  240.8748
 O8D  H12  H  HNH1  0   0.401  251.5503  258.8157  244.7261
 O8D  H13  H  HCH2  0   0.265  250.7948  259.8557  246.5640
 O8D  H14  H  HCH2  0   0.252  251.2785  258.5082  247.5733
 O8D  H15  H  H     0   0.235  253.2050  260.7176  246.6102
 O8D  H16  H  H     0   0.237  252.7203  259.2586  249.2546
 O8D  H17  H  HCH3  0   0.253  255.4535  262.5887  248.8798
 O8D  H18  H  HCH3  0   0.260  255.4836  261.3965  247.5961
 O8D  H19  H  HCH3  0   0.245  254.0978  262.4619  247.7681
 O8D  H20  H  H     0   0.252  253.9372  259.8952  251.0331
 O8D  H21  H  HCH2  0   0.263  256.4422  259.7189  252.0851
 O8D  H22  H  HCH2  0   0.286  257.3261  261.2352  252.3149
 O8D  H23  H  HOH1  0   0.455  255.2978  262.3075  253.1074
 O8D  H24  H  HCH1  0   0.276  252.5764  255.4711  241.8255
 O8D  H25  H  H     0   0.245  250.4680  256.6162  240.7135
 O8D  H26  H  HCH1  0   0.256  254.8254  255.4549  242.5792
 O8D  H27  H  HCH3  0   0.235  253.2775  254.4240  239.9433
 O8D  H28  H  HCH3  0   0.242  254.7517  253.7536  239.2674
 O8D  H29  H  HCH3  0   0.227  254.3944  253.5359  240.9784
 O8D  H30  H  HCH3  0   0.234  257.1892  256.1235  240.7423
 O8D  H31  H  HCH3  0   0.220  256.8068  254.5095  241.3495
 O8D  H32  H  HCH3  0   0.236  256.9540  254.7968  239.6183
 O8D  H33  H  HCH1  0   0.301  257.1768  259.1698  242.3541
 O8D  H34  H  HCH2  0   0.260  256.8707  261.0514  245.7126
 O8D  H35  H  HCH2  0   0.246  255.4320  260.0266  245.7376
 O8D  H36  H  HCH2  0   0.247  256.3828  261.8573  243.4842
 O8D  H37  H  HCH2  0   0.256  254.7669  261.7908  244.1955
 O8D  H38  H  HCH2  0   0.271  255.1946  260.3915  241.9144
 O8D  H39  H  HCH2  0   0.241  254.3238  259.6361  243.2429
 O8D  C28  C  CH1   0  -0.276  255.1015  255.5237  240.4606
 O8D  O01  O  O     0  -0.498  252.8524  256.6907  246.6367
 O8D  C29  C  CH3   0  -0.673  254.3329  254.2421  240.1477
 O8D  C26  C  C2    0  -0.533  250.5343  258.6981  240.8065
 O8D  C30  C  CH3   0  -0.658  256.5971  255.2283  240.5539
 O8D  H11  H  HCH1  0   0.239  254.9449  256.2343  239.6423

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
 O8D  C25  C26  double    1.328  0.020  1.328
 O8D  C25  C24  single    1.496  0.020  1.496
 O8D  C24  C23  single    1.534  0.020  1.534
 O8D  C28  C29  single    1.527  0.020  1.527
 O8D  C28  C30  single    1.527  0.020  1.527
 O8D  C28  C27  single    1.527  0.020  1.527
 O8D  C23  C27  single    1.538  0.020  1.538
 O8D  C23  C22  single    1.506  0.020  1.506
 O8D  C27  O31  single    1.440  0.020  1.440
 O8D  O31  C32  single    1.328  0.020  1.328
 O8D  C22  C21  double    1.330  0.020  1.330
 O8D  C32  C33  single    1.520  0.020  1.520
 O8D  C32  O40  double    1.200  0.020  1.200
 O8D  C33  C39  single    1.542  0.020  1.542
 O8D  C33  N34  single    1.447  0.020  1.447
 O8D  C39  C38  single    1.522  0.020  1.522
 O8D  C21  C02  single    1.486  0.020  1.486
 O8D  O36  C35  double    1.224  0.020  1.224
 O8D  C38  C37  single    1.520  0.020  1.520
 O8D  N34  C35  single    1.344  0.020  1.344
 O8D  N34  C37  single    1.458  0.020  1.458
 O8D  C35  C16  single    1.478  0.020  1.478
 O8D  C02  N03  single    1.346  0.020  1.346
 O8D  C02  O01  double    1.224  0.020  1.224
 O8D  N03  C04  single    1.448  0.020  1.448
 O8D  C16  C17  aromatic  1.352  0.020  1.352
 O8D  C16  N15  aromatic  1.379  0.020  1.379
 O8D  C04  C05  single    1.499  0.020  1.499
 O8D  C17  O18  aromatic  1.348  0.020  1.348
 O8D  C05  C06  double    1.335  0.020  1.335
 O8D  N15  C14  aromatic  1.283  0.020  1.283
 O8D  O18  C14  aromatic  1.345  0.020  1.345
 O8D  C06  C07  single    1.465  0.020  1.465
 O8D  C08  C07  single    1.498  0.020  1.498
 O8D  C14  C13  single    1.478  0.020  1.478
 O8D  C07  C09  double    1.342  0.020  1.342
 O8D  O19  C12  double    1.208  0.020  1.208
 O8D  C13  C12  single    1.512  0.020  1.512
 O8D  C12  C11  single    1.507  0.020  1.507
 O8D  C09  C10  single    1.498  0.020  1.498
 O8D  C10  C11  single    1.544  0.020  1.544
 O8D  C10  O20  single    1.411  0.020  1.411
 O8D  C10  H1   single    0.970  0.020  1.090
 O8D  C13  H2   single    0.970  0.020  1.090
 O8D  C13  H3   single    0.970  0.020  1.090
 O8D  C17  H4   single    0.930  0.020  1.080
 O8D  C21  H5   single    0.930  0.020  1.080
 O8D  C22  H6   single    0.930  0.020  1.080
 O8D  C24  H7   single    0.970  0.020  1.090
 O8D  C24  H8   single    0.970  0.020  1.090
 O8D  C26  H9   single    0.930  0.020  1.080
 O8D  C26  H10  single    0.930  0.020  1.080
 O8D  C28  H11  single    0.970  0.020  1.090
 O8D  N03  H12  single    0.860  0.020  1.020
 O8D  C04  H13  single    0.970  0.020  1.090
 O8D  C04  H14  single    0.970  0.020  1.090
 O8D  C05  H15  single    0.930  0.020  1.080
 O8D  C06  H16  single    0.930  0.020  1.080
 O8D  C08  H17  single    0.970  0.020  1.090
 O8D  C08  H18  single    0.970  0.020  1.090
 O8D  C08  H19  single    0.970  0.020  1.090
 O8D  C09  H20  single    0.930  0.020  1.080
 O8D  C11  H21  single    0.970  0.020  1.090
 O8D  C11  H22  single    0.970  0.020  1.090
 O8D  O20  H23  single    0.850  0.020  0.980
 O8D  C23  H24  single    0.970  0.020  1.090
 O8D  C25  H25  single    0.930  0.020  1.080
 O8D  C27  H26  single    0.970  0.020  1.090
 O8D  C29  H27  single    0.970  0.020  1.090
 O8D  C29  H28  single    0.970  0.020  1.090
 O8D  C29  H29  single    0.970  0.020  1.090
 O8D  C30  H30  single    0.970  0.020  1.090
 O8D  C30  H31  single    0.970  0.020  1.090
 O8D  C30  H32  single    0.970  0.020  1.090
 O8D  C33  H33  single    0.970  0.020  1.090
 O8D  C37  H34  single    0.970  0.020  1.090
 O8D  C37  H35  single    0.970  0.020  1.090
 O8D  C38  H36  single    0.970  0.020  1.090
 O8D  C38  H37  single    0.970  0.020  1.090
 O8D  C39  H38  single    0.970  0.020  1.090
 O8D  C39  H39  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
 O8D  H1   C10  O20  110.40  3.000
 O8D  H1   C10  C11  107.72  3.000
 O8D  O20  C10  C11  110.35  3.000
 O8D  H1   C10  C09  110.86  3.000
 O8D  O20  C10  C09  106.50  3.000
 O8D  C11  C10  C09  111.04  3.000
 O8D  H3   C13  H2   106.29  3.000
 O8D  H3   C13  C14  111.68  3.000
 O8D  H2   C13  C14  108.87  3.000
 O8D  H3   C13  C12  108.21  3.000
 O8D  H2   C13  C12  108.49  3.000
 O8D  C14  C13  C12  113.03  3.000
 O8D  H4   C17  O18  118.04  3.000
 O8D  H4   C17  C16  134.58  3.000
 O8D  O18  C17  C16  107.39  3.000
 O8D  H5   C21  C02  113.83  3.000
 O8D  H5   C21  C22  119.90  3.000
 O8D  C02  C21  C22  126.12  3.000
 O8D  H6   C22  C23  115.30  3.000
 O8D  H6   C22  C21  120.19  3.000
 O8D  C23  C22  C21  124.44  3.000
 O8D  H8   C24  H7   106.88  3.000
 O8D  H8   C24  C25  110.09  3.000
 O8D  H7   C24  C25  108.98  3.000
 O8D  H8   C24  C23  109.86  3.000
 O8D  H7   C24  C23  109.39  3.000
 O8D  C25  C24  C23  111.53  3.000
 O8D  N03  C02  O01  122.56  3.000
 O8D  O01  C02  C21  120.08  3.000
 O8D  N03  C02  C21  117.36  3.000
 O8D  H12  N03  C04  117.43  3.000
 O8D  H12  N03  C02  119.35  3.000
 O8D  C04  N03  C02  122.52  3.000
 O8D  H14  C04  H13  106.68  3.000
 O8D  H14  C04  C05  110.23  3.000
 O8D  H13  C04  C05  108.77  3.000
 O8D  H14  C04  N03  109.86  3.000
 O8D  H13  C04  N03  106.44  3.000
 O8D  C05  C04  N03  114.50  3.000
 O8D  H15  C05  C06  120.86  3.000
 O8D  H15  C05  C04  115.75  3.000
 O8D  C06  C05  C04  123.26  3.000
 O8D  H16  C06  C07  115.55  3.000
 O8D  H16  C06  C05  118.11  3.000
 O8D  C07  C06  C05  126.29  3.000
 O8D  C09  C07  C08  124.27  3.000
 O8D  C09  C07  C06  117.99  3.000
 O8D  C08  C07  C06  117.73  3.000
 O8D  H19  C08  H18  107.27  3.000
 O8D  H19  C08  H17  107.66  3.000
 O8D  H18  C08  H17  107.20  3.000
 O8D  H19  C08  C07  111.35  3.000
 O8D  H18  C08  C07  109.89  3.000
 O8D  H17  C08  C07  113.20  3.000
 O8D  H20  C09  C07  117.99  3.000
 O8D  H20  C09  C10  114.08  3.000
 O8D  C07  C09  C10  127.92  3.000
 O8D  H22  C11  H21  108.13  3.000
 O8D  H22  C11  C12  108.18  3.000
 O8D  H21  C11  C12  111.21  3.000
 O8D  H22  C11  C10  108.99  3.000
 O8D  H21  C11  C10  109.61  3.000
 O8D  C12  C11  C10  110.65  3.000
 O8D  O19  C12  C11  122.03  3.000
 O8D  C11  C12  C13  116.19  3.000
 O8D  O19  C12  C13  121.76  3.000
 O8D  O18  C14  N15  113.21  3.000
 O8D  O18  C14  C13  119.50  3.000
 O8D  N15  C14  C13  127.29  3.000
 O8D  C16  N15  C14  105.15  3.000
 O8D  C35  C16  N15  123.80  3.000
 O8D  N15  C16  C17  108.59  3.000
 O8D  C35  C16  C17  127.37  3.000
 O8D  C14  O18  C17  105.66  3.000
 O8D  H23  O20  C10  108.46  3.000
 O8D  H24  C23  C27  106.42  3.000
 O8D  H24  C23  C24  108.77  3.000
 O8D  C27  C23  C24  113.64  3.000
 O8D  H24  C23  C22  108.26  3.000
 O8D  C27  C23  C22  109.39  3.000
 O8D  C24  C23  C22  110.16  3.000
 O8D  H25  C25  C26  119.04  3.000
 O8D  H25  C25  C24  116.07  3.000
 O8D  C26  C25  C24  124.89  3.000
 O8D  H26  C27  O31  109.36  3.000
 O8D  H26  C27  C23  107.68  3.000
 O8D  O31  C27  C23  107.52  3.000
 O8D  H26  C27  C28  108.16  3.000
 O8D  O31  C27  C28  108.09  3.000
 O8D  C23  C27  C28  115.91  3.000
 O8D  C32  O31  C27  120.34  3.000
 O8D  O40  C32  C33  124.76  3.000
 O8D  O40  C32  O31  125.38  3.000
 O8D  C33  C32  O31  109.85  3.000
 O8D  H33  C33  C39  110.47  3.000
 O8D  H33  C33  N34  111.37  3.000
 O8D  C39  C33  N34  104.14  3.000
 O8D  H33  C33  C32  108.69  3.000
 O8D  N34  C33  C32  110.39  3.000
 O8D  C39  C33  C32  111.74  3.000
 O8D  C37  N34  C35  127.00  3.000
 O8D  C37  N34  C33  111.82  3.000
 O8D  C35  N34  C33  121.00  3.000
 O8D  O36  C35  N34  123.06  3.000
 O8D  N34  C35  C16  116.53  3.000
 O8D  O36  C35  C16  120.39  3.000
 O8D  H35  C37  H34  108.25  3.000
 O8D  H35  C37  C38  111.40  3.000
 O8D  H34  C37  C38  112.86  3.000
 O8D  H35  C37  N34  111.07  3.000
 O8D  H34  C37  N34  110.99  3.000
 O8D  C38  C37  N34  102.24  3.000
 O8D  H37  C38  H36  108.21  3.000
 O8D  H37  C38  C39  112.57  3.000
 O8D  H36  C38  C39  110.88  3.000
 O8D  H37  C38  C37  112.35  3.000
 O8D  H36  C38  C37  110.32  3.000
 O8D  C39  C38  C37  102.47  3.000
 O8D  H39  C39  H38  107.64  3.000
 O8D  H39  C39  C38  108.99  3.000
 O8D  H38  C39  C38  113.90  3.000
 O8D  H39  C39  C33  110.77  3.000
 O8D  H38  C39  C33  111.83  3.000
 O8D  C38  C39  C33  103.70  3.000
 O8D  H11  C28  C30  108.13  3.000
 O8D  H11  C28  C29  108.64  3.000
 O8D  C30  C28  C29  110.07  3.000
 O8D  H11  C28  C27  109.01  3.000
 O8D  C30  C28  C27  110.67  3.000
 O8D  C29  C28  C27  110.26  3.000
 O8D  H29  C29  H28  107.62  3.000
 O8D  H29  C29  H27  107.75  3.000
 O8D  H28  C29  H27  107.17  3.000
 O8D  H29  C29  C28  111.01  3.000
 O8D  H28  C29  C28  110.37  3.000
 O8D  H27  C29  C28  112.69  3.000
 O8D  H10  C26  H9   116.73  3.000
 O8D  H10  C26  C25  121.55  3.000
 O8D  H9   C26  C25  121.72  3.000
 O8D  H32  C30  H31  107.56  3.000
 O8D  H32  C30  H30  107.19  3.000
 O8D  H31  C30  H30  108.08  3.000
 O8D  H32  C30  C28  110.16  3.000
 O8D  H31  C30  C28  111.08  3.000
 O8D  H30  C30  C28  112.57  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
 O8D  CONST_01  C14  N15  C16  C17     0.00   0.0  0
 O8D  CONST_02  N15  C14  O18  C17     0.00   0.0  0
 O8D  CONST_03  C16  C17  O18  C14     0.00   0.0  0
 O8D  CONST_04  O18  C17  C16  N15     0.00   0.0  0
 O8D  CONST_05  O18  C14  N15  C16     0.00   0.0  0
 O8D  CONST_06  C04  N03  C02  C21   180.00   0.0  0
 O8D  CONST_07  C33  N34  C35  C16   180.00   0.0  0
 O8D  CONST_09  C04  N03  C02  O01     0.00   0.0  0
 O8D  CONST_10  O36  C35  N34  C33     0.00   0.0  0
 O8D  CONST_12  H4   C17  O18  C14   180.00   0.0  0
 O8D  CONST_13  H12  N03  C02  C21     0.00   0.0  0
 O8D  Var_01    C06  C07  C09  C10  -178.86   0.0  0
 O8D  Var_02    C23  C22  C21  C02   174.03   0.0  0
 O8D  Var_03    C07  C06  C05  C04  -172.77   0.0  0
 O8D  Var_04    C13  C12  C11  C10  -108.10  30.0  1
 O8D  Var_05    N34  C35  C16  C17  -155.12  30.0  1
 O8D  Var_06    N03  C02  C21  C22    23.25  30.0  1
 O8D  Var_07    C05  C04  N03  C02    85.90  30.0  1
 O8D  Var_08    C06  C05  C04  N03  -130.06  30.0  1
 O8D  Var_09    C09  C07  C06  C05   178.13  30.0  1
 O8D  Var_10    C14  C13  C12  C11   170.17  30.0  1
 O8D  Var_11    N15  C14  C13  C12   -96.24  30.0  1
 O8D  Var_12    C33  C32  O31  C27  -173.43  30.0  1
 O8D  Var_13    C37  C38  C39  C33   -36.71  30.0  1
 O8D  Var_14    C38  C37  N34  C33   -26.25  30.0  3
 O8D  Var_15    C39  C38  C37  N34    38.15  30.0  1
 O8D  Var_16    H20  C09  C07  C06     2.39   0.0  0
 O8D  Var_17    H15  C05  C06  C07     2.83   0.0  0
 O8D  Var_18    H5   C21  C22  C23    -1.29   0.0  0
 O8D  Var_19    H17  C08  C07  C06   171.49  30.0  3
 O8D  Var_20    C23  C24  C25  C26   117.80  30.0  3
 O8D  Var_21    H27  C29  C28  C27    65.09  30.0  3
 O8D  Var_22    H30  C30  C28  C27   -59.86  30.0  3
 O8D  Var_23    H9   C26  C25  C24     0.59   0.0  2

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
 O8D  chir_01  C10  C09  C11  O20  positiv
 O8D  chir_02  C23  C24  C27  C22  negativ
 O8D  chir_03  C27  O31  C23  C28  negativ
 O8D  chir_04  C33  N34  C39  C32  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
 O8D  plan-1  C13  0.020
 O8D  plan-1  C17  0.020
 O8D  plan-1  C14  0.020
 O8D  plan-1  N15  0.020
 O8D  plan-1  C16  0.020
 O8D  plan-1  O18  0.020
 O8D  plan-1  C35  0.020
 O8D  plan-1  H4   0.020
 O8D  plan-2  C04  0.020
 O8D  plan-2  C05  0.020
 O8D  plan-2  C06  0.020
 O8D  plan-2  C07  0.020
 O8D  plan-2  H15  0.020
 O8D  plan-2  H16  0.020
 O8D  plan-3  C10  0.020
 O8D  plan-3  C06  0.020
 O8D  plan-3  C07  0.020
 O8D  plan-3  C08  0.020
 O8D  plan-3  C09  0.020
 O8D  plan-3  H20  0.020
 O8D  plan-4  C21  0.020
 O8D  plan-4  C02  0.020
 O8D  plan-4  N03  0.020
 O8D  plan-4  C04  0.020
 O8D  plan-4  H12  0.020
 O8D  plan-4  O01  0.020
 O8D  plan-5  C16  0.020
 O8D  plan-5  C33  0.020
 O8D  plan-5  N34  0.020
 O8D  plan-5  C35  0.020
 O8D  plan-5  O36  0.020
 O8D  plan-5  C37  0.020
 O8D  plan-6  C13  0.020
 O8D  plan-6  C11  0.020
 O8D  plan-6  C12  0.020
 O8D  plan-6  O19  0.020
 O8D  plan-7  C24  0.020
 O8D  plan-7  C25  0.020
 O8D  plan-7  H9   0.020
 O8D  plan-7  H10  0.020
 O8D  plan-7  H25  0.020
 O8D  plan-7  C26  0.020
 O8D  plan-8  C21  0.020
 O8D  plan-8  C22  0.020
 O8D  plan-8  C02  0.020
 O8D  plan-8  C23  0.020
 O8D  plan-8  H5   0.020
 O8D  plan-8  H6   0.020
 O8D  plan-9  O31  0.020
 O8D  plan-9  C32  0.020
 O8D  plan-9  C33  0.020
 O8D  plan-9  O40  0.020

