# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 18:22:58 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: N-propyl-9-[(5E)-3,5,6,7-tetradeoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-3-methyl-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@H](C)[C@H]3O
#
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
 662  662  N-propyl-9-[(5E)-3,5,6,7-tetradeoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-3-methyl-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine  ligand  72  41  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_662
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
 662  N1    N  NR5   0  -0.542   2.3505  -1.9933  -0.3686
 662  C2    C  CH1   0   0.187   2.6325  -3.4041  -0.0931
 662  C3    C  CH1   0  -0.012   2.7458  -3.6946   1.4144
 662  C4    C  CR56  0   0.478   3.1618  -0.9426  -0.0470
 662  C5    C  CR56  0   0.016   2.5324   0.1778  -0.5627
 662  N6    N  N     0  -0.440   1.3717  -0.1655  -1.1974
 662  C7    C  CR6   0  -0.139  -3.3516  -0.0962  -0.8562
 662  C8    C  CH1   0  -0.324   1.3072  -4.0387   1.7855
 662  C9    C  CR15  0   0.088   1.3032  -1.4597  -1.0690
 662  O10   O  O2    0  -0.501   1.5873  -4.1862  -0.5663
 662  O11   O  OH1   0  -0.666   3.5370  -4.8369   1.6197
 662  C12   C  CR6   0   0.332  -4.2643   2.1349  -0.7317
 662  C13   C  CR6   0   0.239  -4.3692   0.8050  -1.1702
 662  C14   C  CH3   0  -0.682   0.4956  -2.8153   2.1970
 662  C15   C  CH1   0   0.040   0.8305  -4.7544   0.5057
 662  C16   C  CR16  0  -0.398  -2.2051   0.3527  -0.1968
 662  C17   C  C     0   0.590  -3.5191  -1.5123  -1.2774
 662  C18   C  CR6   0   0.517   3.1925   1.4093  -0.3788
 662  N19   N  N     0  -0.463   4.3258  -0.9652   0.6053
 662  O20   O  OH1   0  -0.631  -5.2475   3.0226  -0.9732
 662  C21   C  CR6   0   0.119  -2.0812   1.6687   0.2200
 662  N22   N  N     0  -0.489   4.3586   1.4019   0.2749
 662  C23   C  CR16  0  -0.421  -3.1412   2.5459  -0.0411
 662  C24   C  CR16  0   0.035   4.8447   0.2443   0.7185
 662  C25   C  CR6   0   0.100  -0.8662   2.1338   0.9194
 662  C26   C  C1    0  -0.239  -0.6359  -4.6348   0.2694
 662  O27   O  O     0  -0.524  -4.2590  -1.8084  -2.2224
 662  N28   N  NH1   0  -0.629  -2.8489  -2.4166  -0.5606
 662  C29   C  C1    0  -0.257  -1.2249  -4.1252  -0.8052
 662  C30   C  CR16  0  -0.307  -0.4484   3.4638   0.8403
 662  C31   C  CR16  0  -0.288  -0.0999   1.2567   1.6899
 662  N32   N  NH1   0  -0.657   2.7050   2.5536  -0.8575
 662  O33   O  OH1   0  -0.641  -5.4698   0.4750  -1.8584
 662  C34   C  CR6   0   0.520   1.4096   3.0040   2.2554
 662  C35   C  CR16  0  -0.393   1.0413   1.6771   2.3523
 662  C36   C  CR16  0  -0.396   0.6786   3.9091   1.5128
 662  F37   F  F     0  -0.316   2.5104   3.4252   2.8985
 662  C38   C  CH2   0  -0.341  -2.6933  -3.8297  -0.8654
 662  C39   C  CH2   0  -0.241   3.3527   3.8382  -0.7069
 662  C40   C  CH2   0  -0.476   2.6089   4.9030  -1.4958
 662  C41   C  CH3   0  -0.663   3.2349   6.2768  -1.3106
 662  H2    H  HCH1  0   0.280   3.5563  -3.6583  -0.6221
 662  H3    H  HCH1  0   0.263   3.1283  -2.8327   1.9707
 662  H8    H  HCH1  0   0.281   1.3033  -4.7438   2.6191
 662  H9    H  HCR5  0   0.284   0.5128  -2.0691  -1.4732
 662  HO11  H  HOH1  0   0.457   4.4522  -4.6244   1.4097
 662  H14   H  HCH3  0   0.220   0.4173  -2.0633   1.4123
 662  H14A  H  HCH3  0   0.250  -0.5178  -3.0917   2.4864
 662  H14B  H  HCH3  0   0.254   0.9609  -2.3362   3.0591
 662  H15   H  HCH1  0   0.262   1.0913  -5.8171   0.5812
 662  H16   H  HCR6  0   0.235  -1.3697  -0.3223  -0.0633
 662  HO20  H  HOH1  0   0.476  -5.9611   2.6095  -1.4744
 662  H23   H  HCR6  0   0.268  -3.0978   3.5745   0.2958
 662  H24   H  HCR6  0   0.248   5.7945   0.3081   1.2393
 662  H26   H  H     0   0.271  -1.2476  -4.9889   1.0957
 662  HN28  H  HNH1  0   0.403  -2.3990  -2.1097   0.2863
 662  H29   H  H     0   0.262  -0.6425  -3.7906  -1.6560
 662  H30   H  HCR6  0   0.265  -0.9968   4.1732   0.2341
 662  H31   H  HCR6  0   0.251  -0.4043   0.2247   1.8034
 662  HN32  H  HNH1  0   0.399   1.7812   2.5286  -1.2592
 662  HO33  H  HOH1  0   0.482  -5.3236  -0.4248  -2.2260
 662  H35   H  HCR6  0   0.278   1.6251   0.9849   2.9449
 662  H36   H  HCR6  0   0.281   0.9878   4.9440   1.4447
 662  H38   H  HCH2  0   0.264  -3.2502  -4.4296  -0.1425
 662  H38A  H  HCH2  0   0.271  -3.1077  -4.0223  -1.8530
 662  H39   H  HCH2  0   0.223   3.4039   4.1226   0.3489
 662  H39A  H  HCH2  0   0.239   4.3846   3.7678  -1.0595
 662  H40   H  HCH2  0   0.235   2.6048   4.6340  -2.5553
 662  H40A  H  HCH2  0   0.228   1.5627   4.9313  -1.1756
 662  H41   H  HCH3  0   0.222   3.2091   6.5850  -0.2640
 662  H41A  H  HCH3  0   0.224   4.2774   6.2845  -1.6326
 662  H41B  H  HCH3  0   0.236   2.7044   7.0313  -1.8906

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
 662  N1   C2    single    1.465  0.020  1.465
 662  N1   C4    aromatic  1.366  0.020  1.366
 662  N1   C9    aromatic  1.368  0.020  1.368
 662  C2   C3    single    1.539  0.020  1.539
 662  C2   O10   single    1.389  0.020  1.389
 662  C3   C8    single    1.525  0.020  1.525
 662  C3   O11   single    1.405  0.020  1.405
 662  C4   C5    aromatic  1.385  0.020  1.385
 662  C4   N19   aromatic  1.335  0.020  1.335
 662  C5   N6    aromatic  1.367  0.020  1.367
 662  C5   C18   aromatic  1.409  0.020  1.409
 662  N6   C9    aromatic  1.302  0.020  1.302
 662  C7   C13   aromatic  1.395  0.020  1.395
 662  C7   C16   aromatic  1.397  0.020  1.397
 662  C7   C17   single    1.487  0.020  1.487
 662  C8   C14   single    1.525  0.020  1.525
 662  C8   C15   single    1.542  0.020  1.542
 662  O10  C15   single    1.430  0.020  1.430
 662  C12  C13   aromatic  1.404  0.020  1.404
 662  C12  O20   single    1.347  0.020  1.347
 662  C12  C23   aromatic  1.381  0.020  1.381
 662  C13  O33   single    1.339  0.020  1.339
 662  C15  C26   single    1.490  0.020  1.490
 662  C16  C21   aromatic  1.386  0.020  1.386
 662  C17  O27   double    1.236  0.020  1.236
 662  C17  N28   single    1.334  0.020  1.334
 662  C18  N22   aromatic  1.337  0.020  1.337
 662  C18  N32   single    1.333  0.020  1.333
 662  N19  C24   aromatic  1.321  0.020  1.321
 662  C21  C23   aromatic  1.400  0.020  1.400
 662  C21  C25   single    1.477  0.020  1.477
 662  N22  C24   aromatic  1.332  0.020  1.332
 662  C25  C30   aromatic  1.396  0.020  1.396
 662  C25  C31   aromatic  1.396  0.020  1.396
 662  C26  C29   double    1.327  0.020  1.327
 662  N28  C38   single    1.454  0.020  1.454
 662  C29  C38   single    1.499  0.020  1.499
 662  C30  C36   aromatic  1.386  0.020  1.386
 662  C31  C35   aromatic  1.385  0.020  1.385
 662  N32  C39   single    1.446  0.020  1.446
 662  C34  C35   aromatic  1.380  0.020  1.380
 662  C34  C36   aromatic  1.380  0.020  1.380
 662  C34  F37   single    1.343  0.020  1.343
 662  C39  C40   single    1.520  0.020  1.520
 662  C40  C41   single    1.521  0.020  1.521
 662  C2   H2    single    0.970  0.020  1.090
 662  C3   H3    single    0.970  0.020  1.090
 662  C8   H8    single    0.970  0.020  1.090
 662  C9   H9    single    0.930  0.020  1.080
 662  O11  HO11  single    0.850  0.020  0.980
 662  C14  H14   single    0.970  0.020  1.090
 662  C14  H14A  single    0.970  0.020  1.090
 662  C14  H14B  single    0.970  0.020  1.090
 662  C15  H15   single    0.970  0.020  1.090
 662  C16  H16   single    0.930  0.020  1.080
 662  O20  HO20  single    0.850  0.020  0.980
 662  C23  H23   single    0.930  0.020  1.080
 662  C24  H24   single    0.930  0.020  1.080
 662  C26  H26   single    0.930  0.020  1.080
 662  N28  HN28  single    0.860  0.020  1.020
 662  C29  H29   single    0.930  0.020  1.080
 662  C30  H30   single    0.930  0.020  1.080
 662  C31  H31   single    0.930  0.020  1.080
 662  N32  HN32  single    0.860  0.020  1.020
 662  O33  HO33  single    0.850  0.020  0.980
 662  C35  H35   single    0.930  0.020  1.080
 662  C36  H36   single    0.930  0.020  1.080
 662  C38  H38   single    0.970  0.020  1.090
 662  C38  H38A  single    0.970  0.020  1.090
 662  C39  H39   single    0.970  0.020  1.090
 662  C39  H39A  single    0.970  0.020  1.090
 662  C40  H40   single    0.970  0.020  1.090
 662  C40  H40A  single    0.970  0.020  1.090
 662  C41  H41   single    0.970  0.020  1.090
 662  C41  H41A  single    0.970  0.020  1.090
 662  C41  H41B  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
 662  C9    N1   C4    105.97  3.000
 662  C9    N1   C2    128.26  3.000
 662  C4    N1   C2    125.61  3.000
 662  H2    C2   O10   109.87  3.000
 662  H2    C2   C3    111.55  3.000
 662  O10   C2   C3    106.43  3.000
 662  H2    C2   N1    107.18  3.000
 662  O10   C2   N1    109.48  3.000
 662  C3    C2   N1    112.34  3.000
 662  H3    C3   O11   111.66  3.000
 662  H3    C3   C8    112.55  3.000
 662  O11   C3   C8    108.19  3.000
 662  H3    C3   C2    112.01  3.000
 662  O11   C3   C2    109.76  3.000
 662  C8    C3   C2    102.21  3.000
 662  N19   C4   C5    126.31  3.000
 662  N19   C4   N1    128.33  3.000
 662  C5    C4   N1    105.36  3.000
 662  C18   C5   N6    132.68  3.000
 662  C18   C5   C4    116.46  3.000
 662  N6    C5   C4    110.84  3.000
 662  C9    N6   C5    104.38  3.000
 662  C17   C7   C16   122.16  3.000
 662  C17   C7   C13   117.99  3.000
 662  C16   C7   C13   119.83  3.000
 662  H8    C8   C15   109.44  3.000
 662  H8    C8   C14   108.07  3.000
 662  C15   C8   C14   115.59  3.000
 662  H8    C8   C3    109.57  3.000
 662  C15   C8   C3    101.21  3.000
 662  C14   C8   C3    112.76  3.000
 662  H9    C9   N6    124.33  3.000
 662  H9    C9   N1    122.23  3.000
 662  N6    C9   N1    113.44  3.000
 662  C15   O10  C2    111.51  3.000
 662  HO11  O11  C3    108.91  3.000
 662  C23   C12  O20   119.16  3.000
 662  C23   C12  C13   119.92  3.000
 662  O20   C12  C13   120.92  3.000
 662  O33   C13  C12   117.08  3.000
 662  O33   C13  C7    123.77  3.000
 662  C12   C13  C7    119.14  3.000
 662  H14B  C14  H14A  107.36  3.000
 662  H14B  C14  H14   107.26  3.000
 662  H14A  C14  H14   107.43  3.000
 662  H14B  C14  C8    109.80  3.000
 662  H14A  C14  C8    111.30  3.000
 662  H14   C14  C8    113.43  3.000
 662  H15   C15  C26   108.83  3.000
 662  H15   C15  O10   108.10  3.000
 662  C26   C15  O10   111.71  3.000
 662  H15   C15  C8    108.61  3.000
 662  C26   C15  C8    113.49  3.000
 662  O10   C15  C8    105.91  3.000
 662  H16   C16  C21   119.08  3.000
 662  H16   C16  C7    119.43  3.000
 662  C21   C16  C7    121.37  3.000
 662  N28   C17  O27   123.29  3.000
 662  N28   C17  C7    115.89  3.000
 662  O27   C17  C7    120.80  3.000
 662  N32   C18  N22   119.96  3.000
 662  N32   C18  C5    122.14  3.000
 662  N22   C18  C5    117.87  3.000
 662  C24   N19  C4    111.66  3.000
 662  HO20  O20  C12   110.54  3.000
 662  C25   C21  C23   120.91  3.000
 662  C25   C21  C16   120.99  3.000
 662  C23   C21  C16   118.10  3.000
 662  C24   N22  C18   119.09  3.000
 662  H23   C23  C21   120.42  3.000
 662  H23   C23  C12   118.08  3.000
 662  C21   C23  C12   121.49  3.000
 662  H24   C24  N22   115.36  3.000
 662  H24   C24  N19   116.03  3.000
 662  N22   C24  N19   128.61  3.000
 662  C31   C25  C30   117.73  3.000
 662  C31   C25  C21   120.99  3.000
 662  C30   C25  C21   121.28  3.000
 662  H26   C26  C29   119.39  3.000
 662  H26   C26  C15   114.01  3.000
 662  C29   C26  C15   126.58  3.000
 662  HN28  N28  C38   115.13  3.000
 662  HN28  N28  C17   118.01  3.000
 662  C38   N28  C17   126.85  3.000
 662  H29   C29  C38   115.72  3.000
 662  H29   C29  C26   121.04  3.000
 662  C38   C29  C26   122.88  3.000
 662  H30   C30  C36   118.25  3.000
 662  H30   C30  C25   120.29  3.000
 662  C36   C30  C25   121.46  3.000
 662  H31   C31  C35   118.11  3.000
 662  H31   C31  C25   120.17  3.000
 662  C35   C31  C25   121.69  3.000
 662  HN32  N32  C39   118.30  3.000
 662  HN32  N32  C18   117.21  3.000
 662  C39   N32  C18   124.14  3.000
 662  HO33  O33  C13   107.18  3.000
 662  F37   C34  C36   119.09  3.000
 662  F37   C34  C35   119.12  3.000
 662  C36   C34  C35   121.79  3.000
 662  H35   C35  C34   120.62  3.000
 662  H35   C35  C31   120.81  3.000
 662  C34   C35  C31   118.56  3.000
 662  H36   C36  C34   120.64  3.000
 662  H36   C36  C30   120.60  3.000
 662  C34   C36  C30   118.75  3.000
 662  H38A  C38  H38   108.02  3.000
 662  H38A  C38  C29   112.00  3.000
 662  H38   C38  C29   111.39  3.000
 662  H38A  C38  N28   108.76  3.000
 662  H38   C38  N28   109.91  3.000
 662  C29   C38  N28   106.73  3.000
 662  H39A  C39  H39   106.49  3.000
 662  H39A  C39  C40   109.87  3.000
 662  H39   C39  C40   109.97  3.000
 662  H39A  C39  N32   109.39  3.000
 662  H39   C39  N32   110.61  3.000
 662  C40   C39  N32   110.43  3.000
 662  H40A  C40  H40   106.64  3.000
 662  H40A  C40  C41   109.54  3.000
 662  H40   C40  C41   109.99  3.000
 662  H40A  C40  C39   109.52  3.000
 662  H40   C40  C39   109.42  3.000
 662  C41   C40  C39   111.61  3.000
 662  H41B  C41  H41A  107.65  3.000
 662  H41B  C41  H41   107.67  3.000
 662  H41A  C41  H41   107.67  3.000
 662  H41B  C41  C40   111.12  3.000
 662  H41A  C41  C40   111.33  3.000
 662  H41   C41  C40   111.23  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
 662  CONST_01  N6    C5   C4   N1      0.00   0.0  0
 662  CONST_02  C18   C5   C4   N1    180.00   0.0  0
 662  CONST_03  C24   N19  C4   N1    180.00   0.0  0
 662  CONST_04  C5    N6   C9   N1      0.00   0.0  0
 662  CONST_05  N6    C9   N1   C4      0.00   0.0  0
 662  CONST_06  C9    N6   C5   C4      0.00   0.0  0
 662  CONST_07  N22   C18  C5   C4      0.00   0.0  0
 662  CONST_08  N22   C24  N19  C4      0.00   0.0  0
 662  CONST_09  C9    N1   C4   C5      0.00   0.0  0
 662  CONST_10  C24   N19  C4   C5      0.00   0.0  0
 662  CONST_11  C24   N22  C18  C5      0.00   0.0  0
 662  CONST_12  N19   C4   C5   N6    180.00   0.0  0
 662  CONST_13  N22   C18  C5   N6    180.00   0.0  0
 662  CONST_14  C23   C12  C13  C7      0.00   0.0  0
 662  CONST_15  C23   C21  C16  C7      0.00   0.0  0
 662  CONST_16  C25   C21  C16  C7    180.00   0.0  0
 662  CONST_17  N19   C4   N1   C9    180.00   0.0  0
 662  CONST_18  C18   C5   N6   C9    180.00   0.0  0
 662  CONST_19  C16   C7   C13  C12     0.00   0.0  0
 662  CONST_20  C16   C21  C23  C12     0.00   0.0  0
 662  CONST_21  C25   C21  C23  C12   180.00   0.0  0
 662  CONST_22  C21   C16  C7   C13     0.00   0.0  0
 662  CONST_23  C21   C23  C12  C13     0.00   0.0  0
 662  CONST_26  N19   C4   C5   C18     0.00   0.0  0
 662  CONST_27  N19   C24  N22  C18     0.00   0.0  0
 662  CONST_28  C36   C30  C25  C21   180.00   0.0  0
 662  CONST_29  C35   C31  C25  C21   180.00   0.0  0
 662  CONST_32  C34   C36  C30  C25     0.00   0.0  0
 662  CONST_33  C34   C35  C31  C25     0.00   0.0  0
 662  CONST_34  C35   C31  C25  C30     0.00   0.0  0
 662  CONST_35  C35   C34  C36  C30     0.00   0.0  0
 662  CONST_36  C36   C30  C25  C31     0.00   0.0  0
 662  CONST_37  C36   C34  C35  C31     0.00   0.0  0
 662  CONST_38  C5    C4   N1   C2    180.00   0.0  0
 662  CONST_39  N19   C4   N1   C2      0.00   0.0  0
 662  CONST_40  N6    C9   N1   C2    180.00   0.0  0
 662  CONST_41  N32   C18  C5   C4    180.00   0.0  0
 662  CONST_42  N32   C18  C5   N6      0.00   0.0  0
 662  CONST_43  O20   C12  C13  C7    180.00   0.0  0
 662  CONST_44  C17   C7   C13  C12   180.00   0.0  0
 662  CONST_45  O33   C13  C7   C16   180.00   0.0  0
 662  CONST_46  C21   C16  C7   C17   180.00   0.0  0
 662  CONST_47  C21   C23  C12  O20   180.00   0.0  0
 662  CONST_48  O33   C13  C12  C23   180.00   0.0  0
 662  CONST_49  N32   C18  N22  C24   180.00   0.0  0
 662  CONST_50  F37   C34  C36  C30   180.00   0.0  0
 662  CONST_51  F37   C34  C35  C31   180.00   0.0  0
 662  CONST_52  H9    C9   N1   C2      0.00   0.0  0
 662  CONST_53  H24   C24  N19  C4    180.00   0.0  0
 662  CONST_54  H16   C16  C7   C13   180.00   0.0  0
 662  CONST_55  H23   C23  C12  C13   180.00   0.0  0
 662  CONST_56  H30   C30  C25  C21     0.00   0.0  0
 662  CONST_57  H31   C31  C25  C21     0.00   0.0  0
 662  CONST_58  H36   C36  C30  C25   180.00   0.0  0
 662  CONST_59  H35   C35  C31  C25   180.00   0.0  0
 662  CONST_60  C39   N32  C18  C5    180.00   0.0  0
 662  CONST_61  C39   N32  C18  N22     0.00   0.0  0
 662  CONST_62  HN32  N32  C18  C5      0.00   0.0  0
 662  CONST_63  C38   N28  C17  C7    180.00   0.0  0
 662  CONST_64  HN28  N28  C17  C7      0.00   0.0  0
 662  CONST_65  C38   N28  C17  O27     0.00   0.0  0
 662  Var_01    O27   C17  C7   C13    23.74  30.0  2
 662  Var_02    C38   C29  C26  C15  -169.28   0.0  2
 662  Var_03    C40   C39  N32  C18   173.90  30.0  3
 662  Var_04    C29   C38  N28  C17   128.25  30.0  3
 662  Var_05    N28   C38  C29  C26    96.76  30.0  3
 662  Var_06    C41   C40  C39  N32   177.68  30.0  3
 662  Var_07    H41   C41  C40  C39   -60.88  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
 662  chir_01  C2   N1   C3   O10  negativ
 662  chir_02  C3   O11  C2   C8   negativ
 662  chir_03  C8   C3   C14  C15  negativ
 662  chir_04  C15  O10  C26  C8   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
 662  plan-1  C7    0.020
 662  plan-1  C12   0.020
 662  plan-1  C13   0.020
 662  plan-1  C16   0.020
 662  plan-1  C17   0.020
 662  plan-1  O20   0.020
 662  plan-1  C21   0.020
 662  plan-1  C23   0.020
 662  plan-1  C25   0.020
 662  plan-1  O33   0.020
 662  plan-1  H16   0.020
 662  plan-1  H23   0.020
 662  plan-2  C21   0.020
 662  plan-2  C25   0.020
 662  plan-2  C30   0.020
 662  plan-2  C31   0.020
 662  plan-2  C34   0.020
 662  plan-2  C35   0.020
 662  plan-2  C36   0.020
 662  plan-2  F37   0.020
 662  plan-2  H30   0.020
 662  plan-2  H31   0.020
 662  plan-2  H35   0.020
 662  plan-2  H36   0.020
 662  plan-3  N1    0.020
 662  plan-3  C2    0.020
 662  plan-3  C4    0.020
 662  plan-3  C5    0.020
 662  plan-3  N6    0.020
 662  plan-3  C9    0.020
 662  plan-3  C18   0.020
 662  plan-3  N19   0.020
 662  plan-3  N22   0.020
 662  plan-3  C24   0.020
 662  plan-3  N32   0.020
 662  plan-3  H9    0.020
 662  plan-3  H24   0.020
 662  plan-4  C18   0.020
 662  plan-4  N32   0.020
 662  plan-4  C39   0.020
 662  plan-4  HN32  0.020
 662  plan-5  C7    0.020
 662  plan-5  C17   0.020
 662  plan-5  O27   0.020
 662  plan-5  N28   0.020
 662  plan-5  C38   0.020
 662  plan-5  HN28  0.020
 662  plan-6  C15   0.020
 662  plan-6  C26   0.020
 662  plan-6  C29   0.020
 662  plan-6  C38   0.020
 662  plan-6  H26   0.020
 662  plan-6  H29   0.020

