# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 08:07:37 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-propyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-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](O)[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
 705  705  N-propyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine  ligand  70  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 PERFECT
;

data_comp_705
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
 705  F30   F  F     0  -0.315  -0.9124  -5.1498   2.8999
 705  C29   C  CR6   0   0.519  -0.0725  -4.4242   2.1438
 705  C26   C  CR16  0  -0.398   1.1859  -4.9232   1.8720
 705  C25   C  CR16  0  -0.293   2.0432  -4.1700   1.0844
 705  C28   C  CR16  0  -0.414  -0.4942  -3.2026   1.6565
 705  C27   C  CR16  0  -0.329   0.3722  -2.4667   0.8618
 705  C24   C  CR6   0   0.081   1.6532  -2.9352   0.5640
 705  C22   C  CR6   0   0.106   2.5677  -2.1497  -0.2888
 705  C21   C  CR16  0  -0.405   2.6007  -0.7668  -0.2212
 705  C23   C  CR16  0  -0.409   3.4110  -2.7970  -1.1995
 705  C33   C  CR6   0   0.328   4.2487  -2.0828  -2.0295
 705  O34   O  OH1   0  -0.632   5.0295  -2.7437  -2.9048
 705  C31   C  CR6   0   0.240   4.2599  -0.6785  -1.9754
 705  O32   O  OH1   0  -0.644   5.0687  -0.0535  -2.8366
 705  C20   C  CR6   0  -0.144   3.4486  -0.0194  -1.0455
 705  C18   C  C     0   0.627   3.5100   1.4649  -1.0136
 705  O19   O  O     0  -0.536   4.0499   2.0820  -1.9437
 705  N17   N  NH1   0  -0.650   2.9813   2.0948   0.0372
 705  C16   C  CH2   0  -0.361   2.8399   3.5371   0.1408
 705  C15   C  C1    0  -0.234   1.4217   3.9337  -0.1352
 705  C14   C  C1    0  -0.250   0.6306   4.5054   0.7646
 705  C6    C  CR15  0   0.015  -0.8119   4.8405   0.5829
 705  C4    C  CR15  0  -0.036  -1.6941   4.2975   1.7157
 705  O5    O  OH1   0  -0.656  -1.7253   5.2082   2.7753
 705  C2    C  CR15  0  -0.039  -3.0366   4.1165   1.0016
 705  O3    O  OH1   0  -0.662  -3.6870   5.3430   0.8218
 705  O13   O  O     0  -0.492  -1.3447   4.2764  -0.6107
 705  C1    C  CR15  0   0.164  -2.5670   3.6486  -0.3721
 705  N10   N  NR5   0  -0.537  -2.3910   2.1990  -0.4060
 705  C9    C  CR15  0   0.125  -1.2341   1.4734  -0.3531
 705  C11   C  CR56  0   0.474  -3.4053   1.2913  -0.5098
 705  N40   N  N     0  -0.458  -4.7150   1.5261  -0.5830
 705  C39   C  CR16  0   0.039  -5.4058   0.4032  -0.6662
 705  N38   N  N     0  -0.488  -4.9527  -0.8493  -0.6903
 705  C35   C  CR6   0   0.510  -3.6362  -1.0685  -0.6199
 705  C12   C  CR56  0   0.022  -2.7881   0.0522  -0.5165
 705  N8    N  N     0  -0.463  -1.4300   0.1879  -0.4174
 705  N7    N  NH1   0  -0.663  -3.1643  -2.3184  -0.6370
 705  C36   C  CH2   0  -0.237  -3.9903  -3.4923  -0.8305
 705  C37   C  CH2   0  -0.474  -3.1732  -4.7576  -0.6271
 705  C41   C  CH3   0  -0.663  -4.0083  -6.0076  -0.8582
 705  H26   H  HCR6  0   0.281   1.4972  -5.8786   2.2727
 705  H25   H  HCR6  0   0.265   3.0375  -4.5516   0.8901
 705  H28   H  HCR6  0   0.275  -1.4882  -2.8371   1.8814
 705  H27   H  HCR6  0   0.300   0.0244  -1.5269   0.4477
 705  H21   H  HCR6  0   0.246   1.9497  -0.2706   0.4874
 705  H23   H  HCR6  0   0.270   3.3927  -3.8766  -1.2905
 705  HO34  H  HOH1  0   0.476   5.5305  -2.1209  -3.4460
 705  HO32  H  HOH1  0   0.484   4.8734   0.9141  -2.7496
 705  HN17  H  HNH1  0   0.419   2.6144   1.5555   0.8039
 705  H16   H  HCH2  0   0.273   3.1448   3.8454   1.1413
 705  H16A  H  HCH2  0   0.272   3.5232   4.0019  -0.5682
 705  H15   H  H     0   0.265   1.0513   3.6891  -1.1262
 705  H14   H  H     0   0.269   1.0276   4.7669   1.7424
 705  H6    H  HCR5  0   0.265  -0.9270   5.9323   0.5449
 705  H4    H  HCR5  0   0.251  -1.3225   3.3175   2.0402
 705  HO5   H  HOH1  0   0.470  -1.9785   4.7429   3.5789
 705  H2    H  HCR5  0   0.263  -3.6809   3.3767   1.4925
 705  HO3   H  HOH1  0   0.454  -3.6321   5.8355   1.6498
 705  H1    H  HCR5  0   0.291  -3.2838   3.9038  -1.1567
 705  H9    H  HCR5  0   0.283  -0.2677   1.9428  -0.2648
 705  H39   H  HCR6  0   0.252  -6.4837   0.5088  -0.7260
 705  HN7   H  HNH1  0   0.402  -2.1666  -2.4274  -0.7317
 705  H36   H  HCH2  0   0.236  -4.8200  -3.4675  -0.1213
 705  H36A  H  HCH2  0   0.228  -4.4320  -3.4903  -1.8332
 705  H37   H  HCH2  0   0.230  -2.3177  -4.7540  -1.3095
 705  H37A  H  HCH2  0   0.231  -2.7633  -4.7661   0.3859
 705  H41   H  HCH3  0   0.237  -3.4081  -6.9082  -0.7314
 705  H41A  H  HCH3  0   0.224  -4.8413  -6.0629  -0.1558
 705  H41B  H  HCH3  0   0.224  -4.4234  -6.0260  -1.8671

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
 705  F30  C29   single    1.343  0.020  1.343
 705  C29  C26   aromatic  1.381  0.020  1.381
 705  C29  C28   aromatic  1.381  0.020  1.381
 705  C26  C25   aromatic  1.387  0.020  1.387
 705  C25  C24   aromatic  1.396  0.020  1.396
 705  C28  C27   aromatic  1.387  0.020  1.387
 705  C27  C24   aromatic  1.396  0.020  1.396
 705  C24  C22   single    1.477  0.020  1.477
 705  C22  C21   aromatic  1.385  0.020  1.385
 705  C22  C23   aromatic  1.400  0.020  1.400
 705  C21  C20   aromatic  1.399  0.020  1.399
 705  C23  C33   aromatic  1.379  0.020  1.379
 705  C33  O34   single    1.346  0.020  1.346
 705  C33  C31   aromatic  1.405  0.020  1.405
 705  C31  O32   single    1.337  0.020  1.337
 705  C31  C20   aromatic  1.399  0.020  1.399
 705  C20  C18   single    1.486  0.020  1.486
 705  C18  O19   double    1.240  0.020  1.240
 705  C18  N17   single    1.334  0.020  1.334
 705  N17  C16   single    1.453  0.020  1.453
 705  C16  C15   single    1.498  0.020  1.498
 705  C15  C14   double    1.328  0.020  1.328
 705  C14  C6    single    1.492  0.020  1.492
 705  C6   C4    single    1.535  0.020  1.535
 705  C6   O13   single    1.424  0.020  1.424
 705  C4   O5    single    1.398  0.020  1.398
 705  C4   C2    single    1.531  0.020  1.531
 705  C2   O3    single    1.400  0.020  1.400
 705  C2   C1    single    1.525  0.020  1.525
 705  O13  C1    single    1.395  0.020  1.395
 705  C1   N10   single    1.461  0.020  1.461
 705  N10  C9    aromatic  1.367  0.020  1.367
 705  N10  C11   aromatic  1.365  0.020  1.365
 705  C9   N8    aromatic  1.302  0.020  1.302
 705  C11  N40   aromatic  1.333  0.020  1.333
 705  C11  C12   aromatic  1.384  0.020  1.384
 705  N40  C39   aromatic  1.321  0.020  1.321
 705  C39  N38   aromatic  1.332  0.020  1.332
 705  N38  C35   aromatic  1.336  0.020  1.336
 705  C35  C12   aromatic  1.409  0.020  1.409
 705  C35  N7    single    1.336  0.020  1.336
 705  C12  N8    aromatic  1.369  0.020  1.369
 705  N7   C36   single    1.448  0.020  1.448
 705  C36  C37   single    1.520  0.020  1.520
 705  C37  C41   single    1.521  0.020  1.521
 705  C26  H26   single    0.930  0.020  1.080
 705  C25  H25   single    0.930  0.020  1.080
 705  C28  H28   single    0.930  0.020  1.080
 705  C27  H27   single    0.930  0.020  1.080
 705  C21  H21   single    0.930  0.020  1.080
 705  C23  H23   single    0.930  0.020  1.080
 705  O34  HO34  single    0.850  0.020  0.980
 705  O32  HO32  single    0.850  0.020  0.980
 705  N17  HN17  single    0.860  0.020  1.020
 705  C16  H16   single    0.970  0.020  1.090
 705  C16  H16A  single    0.970  0.020  1.090
 705  C15  H15   single    0.930  0.020  1.080
 705  C14  H14   single    0.930  0.020  1.080
 705  C6   H6    single    0.970  0.020  1.090
 705  C4   H4    single    0.970  0.020  1.090
 705  O5   HO5   single    0.850  0.020  0.980
 705  C2   H2    single    0.970  0.020  1.090
 705  O3   HO3   single    0.850  0.020  0.980
 705  C1   H1    single    0.970  0.020  1.090
 705  C9   H9    single    0.930  0.020  1.080
 705  C39  H39   single    0.930  0.020  1.080
 705  N7   HN7   single    0.860  0.020  1.020
 705  C36  H36   single    0.970  0.020  1.090
 705  C36  H36A  single    0.970  0.020  1.090
 705  C37  H37   single    0.970  0.020  1.090
 705  C37  H37A  single    0.970  0.020  1.090
 705  C41  H41   single    0.970  0.020  1.090
 705  C41  H41A  single    0.970  0.020  1.090
 705  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
 705  C28   C29  C26   121.90  3.000
 705  C28   C29  F30   119.05  3.000
 705  C26   C29  F30   119.05  3.000
 705  H26   C26  C25   120.81  3.000
 705  H26   C26  C29   120.56  3.000
 705  C25   C26  C29   118.62  3.000
 705  H25   C25  C24   120.10  3.000
 705  H25   C25  C26   118.58  3.000
 705  C24   C25  C26   121.31  3.000
 705  H28   C28  C27   120.89  3.000
 705  H28   C28  C29   120.37  3.000
 705  C27   C28  C29   118.74  3.000
 705  H27   C27  C24   120.24  3.000
 705  H27   C27  C28   118.58  3.000
 705  C24   C27  C28   121.15  3.000
 705  C22   C24  C27   120.85  3.000
 705  C22   C24  C25   120.87  3.000
 705  C27   C24  C25   118.28  3.000
 705  C23   C22  C21   118.63  3.000
 705  C23   C22  C24   120.18  3.000
 705  C21   C22  C24   121.18  3.000
 705  H21   C21  C20   120.34  3.000
 705  H21   C21  C22   118.38  3.000
 705  C20   C21  C22   121.28  3.000
 705  H23   C23  C33   118.42  3.000
 705  H23   C23  C22   120.34  3.000
 705  C33   C23  C22   121.20  3.000
 705  C31   C33  O34   120.73  3.000
 705  C31   C33  C23   119.96  3.000
 705  O34   C33  C23   119.30  3.000
 705  HO34  O34  C33   110.41  3.000
 705  C20   C31  O32   123.98  3.000
 705  C20   C31  C33   119.45  3.000
 705  O32   C31  C33   116.57  3.000
 705  HO32  O32  C31   106.31  3.000
 705  C18   C20  C31   117.44  3.000
 705  C18   C20  C21   123.10  3.000
 705  C31   C20  C21   119.43  3.000
 705  N17   C18  O19   121.89  3.000
 705  N17   C18  C20   118.17  3.000
 705  O19   C18  C20   119.94  3.000
 705  HN17  N17  C16   116.24  3.000
 705  HN17  N17  C18   119.42  3.000
 705  C16   N17  C18   124.29  3.000
 705  H16A  C16  H16   107.53  3.000
 705  H16A  C16  C15   111.17  3.000
 705  H16   C16  C15   111.03  3.000
 705  H16A  C16  N17   108.44  3.000
 705  H16   C16  N17   108.60  3.000
 705  C15   C16  N17   109.99  3.000
 705  H15   C15  C14   120.82  3.000
 705  H15   C15  C16   115.55  3.000
 705  C14   C15  C16   123.59  3.000
 705  H14   C14  C6    114.11  3.000
 705  H14   C14  C15   119.71  3.000
 705  C6    C14  C15   126.18  3.000
 705  H6    C6   O13   109.00  3.000
 705  H6    C6   C4    108.47  3.000
 705  O13   C6   C4    105.28  3.000
 705  H6    C6   C14   109.19  3.000
 705  O13   C6   C14   112.02  3.000
 705  C4    C6   C14   112.73  3.000
 705  H4    C4   C2    109.23  3.000
 705  H4    C4   O5    111.43  3.000
 705  C2    C4   O5    114.27  3.000
 705  H4    C4   C6    109.85  3.000
 705  C2    C4   C6    101.63  3.000
 705  O5    C4   C6    109.99  3.000
 705  HO5   O5   C4    108.90  3.000
 705  H2    C2   C1    112.14  3.000
 705  H2    C2   O3    112.06  3.000
 705  C1    C2   O3    107.22  3.000
 705  H2    C2   C4    112.70  3.000
 705  C1    C2   C4    100.73  3.000
 705  O3    C2   C4    111.32  3.000
 705  HO3   O3   C2    108.09  3.000
 705  C1    O13  C6    111.28  3.000
 705  H1    C1   N10   107.10  3.000
 705  H1    C1   O13   110.30  3.000
 705  N10   C1   O13   109.71  3.000
 705  H1    C1   C2    111.90  3.000
 705  N10   C1   C2    111.25  3.000
 705  O13   C1   C2    106.61  3.000
 705  C11   N10  C9    106.19  3.000
 705  C11   N10  C1    124.90  3.000
 705  C9    N10  C1    128.91  3.000
 705  H9    C9   N8    124.67  3.000
 705  H9    C9   N10   122.06  3.000
 705  N8    C9   N10   113.27  3.000
 705  C12   C11  N40   126.55  3.000
 705  C12   C11  N10   105.32  3.000
 705  N40   C11  N10   128.12  3.000
 705  C39   N40  C11   111.57  3.000
 705  H39   C39  N38   115.37  3.000
 705  H39   C39  N40   116.13  3.000
 705  N38   C39  N40   128.50  3.000
 705  C35   N38  C39   119.23  3.000
 705  N7    C35  C12   122.16  3.000
 705  N7    C35  N38   120.04  3.000
 705  C12   C35  N38   117.79  3.000
 705  N8    C12  C35   132.95  3.000
 705  N8    C12  C11   110.69  3.000
 705  C35   C12  C11   116.35  3.000
 705  C12   N8   C9    104.52  3.000
 705  HN7   N7   C36   117.66  3.000
 705  HN7   N7   C35   116.87  3.000
 705  C36   N7   C35   123.95  3.000
 705  H36A  C36  H36   106.75  3.000
 705  H36A  C36  C37   109.92  3.000
 705  H36   C36  C37   109.91  3.000
 705  H36A  C36  N7    110.53  3.000
 705  H36   C36  N7    109.16  3.000
 705  C37   C36  N7    110.51  3.000
 705  H37A  C37  H37   106.54  3.000
 705  H37A  C37  C41   109.90  3.000
 705  H37   C37  C41   109.71  3.000
 705  H37A  C37  C36   109.40  3.000
 705  H37   C37  C36   109.51  3.000
 705  C41   C37  C36   111.64  3.000
 705  H41B  C41  H41A  107.70  3.000
 705  H41B  C41  H41   107.65  3.000
 705  H41A  C41  H41   107.68  3.000
 705  H41B  C41  C37   111.30  3.000
 705  H41A  C41  C37   111.29  3.000
 705  H41   C41  C37   111.05  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
 705  CONST_01  C24   C25  C26  C29     0.00   0.0  0
 705  CONST_02  C24   C27  C28  C29     0.00   0.0  0
 705  CONST_03  C27   C28  C29  C26     0.00   0.0  0
 705  CONST_04  C27   C24  C25  C26     0.00   0.0  0
 705  CONST_05  C22   C24  C25  C26   180.00   0.0  0
 705  CONST_06  C28   C29  C26  C25     0.00   0.0  0
 705  CONST_07  C28   C27  C24  C25     0.00   0.0  0
 705  CONST_10  C22   C24  C27  C28   180.00   0.0  0
 705  CONST_13  C20   C21  C22  C24   180.00   0.0  0
 705  CONST_14  C33   C23  C22  C24   180.00   0.0  0
 705  CONST_15  C31   C20  C21  C22     0.00   0.0  0
 705  CONST_16  C31   C33  C23  C22     0.00   0.0  0
 705  CONST_17  C33   C23  C22  C21     0.00   0.0  0
 705  CONST_18  C33   C31  C20  C21     0.00   0.0  0
 705  CONST_19  C20   C21  C22  C23     0.00   0.0  0
 705  CONST_20  C20   C31  C33  C23     0.00   0.0  0
 705  CONST_21  C12   N8   C9   N10     0.00   0.0  0
 705  CONST_22  C39   N40  C11  N10   180.00   0.0  0
 705  CONST_23  C35   C12  C11  N10   180.00   0.0  0
 705  CONST_24  N8    C12  C11  N10     0.00   0.0  0
 705  CONST_25  N40   C11  N10  C9    180.00   0.0  0
 705  CONST_26  C12   C11  N10  C9      0.00   0.0  0
 705  CONST_27  C11   C12  N8   C9      0.00   0.0  0
 705  CONST_28  C35   C12  N8   C9    180.00   0.0  0
 705  CONST_29  N8    C9   N10  C11     0.00   0.0  0
 705  CONST_30  N38   C39  N40  C11     0.00   0.0  0
 705  CONST_31  N38   C35  C12  C11     0.00   0.0  0
 705  CONST_32  C35   C12  C11  N40     0.00   0.0  0
 705  CONST_33  N8    C12  C11  N40   180.00   0.0  0
 705  CONST_34  C35   N38  C39  N40     0.00   0.0  0
 705  CONST_35  C12   C11  N40  C39     0.00   0.0  0
 705  CONST_36  C12   C35  N38  C39     0.00   0.0  0
 705  CONST_37  N8    C12  C35  N38   180.00   0.0  0
 705  CONST_38  N8    C9   N10  C1    180.00   0.0  0
 705  CONST_39  N40   C11  N10  C1      0.00   0.0  0
 705  CONST_40  C12   C11  N10  C1    180.00   0.0  0
 705  CONST_41  C25   C26  C29  F30   180.00   0.0  0
 705  CONST_42  C27   C28  C29  F30   180.00   0.0  0
 705  CONST_43  C18   C20  C21  C22   180.00   0.0  0
 705  CONST_44  O34   C33  C23  C22   180.00   0.0  0
 705  CONST_45  O32   C31  C20  C21   180.00   0.0  0
 705  CONST_46  O32   C31  C33  C23   180.00   0.0  0
 705  CONST_47  C18   C20  C31  C33   180.00   0.0  0
 705  CONST_48  C20   C31  C33  O34   180.00   0.0  0
 705  CONST_49  N7    C35  C12  C11   180.00   0.0  0
 705  CONST_50  N7    C35  N38  C39   180.00   0.0  0
 705  CONST_51  N7    C35  C12  N8      0.00   0.0  0
 705  CONST_52  H25   C25  C26  C29   180.00   0.0  0
 705  CONST_53  H27   C27  C28  C29   180.00   0.0  0
 705  CONST_54  H28   C28  C29  C26   180.00   0.0  0
 705  CONST_55  H26   C26  C29  C28   180.00   0.0  0
 705  CONST_56  H21   C21  C22  C24     0.00   0.0  0
 705  CONST_57  H23   C23  C22  C24     0.00   0.0  0
 705  CONST_58  H9    C9   N10  C1      0.00   0.0  0
 705  CONST_59  H39   C39  N40  C11   180.00   0.0  0
 705  CONST_60  C36   N7   C35  N38     0.00   0.0  0
 705  CONST_61  C36   N7   C35  C12   180.00   0.0  0
 705  CONST_62  HN7   N7   C35  N38   180.00   0.0  0
 705  CONST_63  C16   N17  C18  C20   180.00   0.0  0
 705  CONST_64  HN17  N17  C18  C20     0.00   0.0  0
 705  CONST_65  C16   N17  C18  O19     0.00   0.0  0
 705  Var_01    O19   C18  C20  C21  -164.43  30.0  2
 705  Var_02    C6    C14  C15  C16  -175.65   0.0  2
 705  Var_03    C37   C36  N7   C35  -173.09  30.0  3
 705  Var_04    C15   C16  N17  C18   102.07  30.0  3
 705  Var_05    C14   C15  C16  N17   116.13  30.0  3
 705  Var_06    C41   C37  C36  N7   -178.59  30.0  3
 705  Var_07    H41   C41  C37  C36   178.75  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
 705  chir_01  C6  C14  C4   O13  positiv
 705  chir_02  C4  O5   C2   C6   negativ
 705  chir_03  C2  O3   C1   C4   negativ
 705  chir_04  C1  O13  N10  C2   negativ

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
 705  plan-1  F30   0.020
 705  plan-1  C29   0.020
 705  plan-1  C26   0.020
 705  plan-1  C25   0.020
 705  plan-1  C28   0.020
 705  plan-1  C27   0.020
 705  plan-1  C24   0.020
 705  plan-1  C22   0.020
 705  plan-1  H26   0.020
 705  plan-1  H25   0.020
 705  plan-1  H28   0.020
 705  plan-1  H27   0.020
 705  plan-2  C24   0.020
 705  plan-2  C22   0.020
 705  plan-2  C21   0.020
 705  plan-2  C23   0.020
 705  plan-2  C33   0.020
 705  plan-2  O34   0.020
 705  plan-2  C31   0.020
 705  plan-2  O32   0.020
 705  plan-2  C20   0.020
 705  plan-2  C18   0.020
 705  plan-2  H21   0.020
 705  plan-2  H23   0.020
 705  plan-3  C1    0.020
 705  plan-3  N10   0.020
 705  plan-3  C9    0.020
 705  plan-3  C11   0.020
 705  plan-3  N40   0.020
 705  plan-3  C39   0.020
 705  plan-3  N38   0.020
 705  plan-3  C35   0.020
 705  plan-3  C12   0.020
 705  plan-3  N8    0.020
 705  plan-3  N7    0.020
 705  plan-3  H9    0.020
 705  plan-3  H39   0.020
 705  plan-4  C35   0.020
 705  plan-4  N7    0.020
 705  plan-4  C36   0.020
 705  plan-4  HN7   0.020
 705  plan-5  C20   0.020
 705  plan-5  C18   0.020
 705  plan-5  O19   0.020
 705  plan-5  N17   0.020
 705  plan-5  C16   0.020
 705  plan-5  HN17  0.020
 705  plan-6  C16   0.020
 705  plan-6  C15   0.020
 705  plan-6  C14   0.020
 705  plan-6  C6    0.020
 705  plan-6  H15   0.020
 705  plan-6  H14   0.020

