# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:15:40 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: N,N'-acridine-3,6-diylbis{3-[(3S)-3-fluoropyrrolidin-1-yl]propanamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[C@H]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[C@H](F)C5)cc4nc3c2)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
 SNS  SNS  N,N'-acridine-3,6-diylbis{3-[(3S)-3-fluoropyrrolidin-1-yl]propanamide}  ligand  67  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SNS
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
 SNS  N1    N  N     0  -0.496   -0.0498   0.7518  -0.1900
 SNS  C2    C  CR66  0   0.220   -1.1987   1.4064  -0.0240
 SNS  C3    C  CR16  0  -0.429   -2.4157   0.7057  -0.2164
 SNS  C4    C  CR6   0   0.393   -3.6280   1.3252  -0.0606
 SNS  C5    C  CR16  0  -0.305   -3.6814   2.7066   0.3014
 SNS  C6    C  CR16  0  -0.301   -2.5288   3.4003   0.4941
 SNS  C7    C  CR66  0   0.084   -1.2572   2.7869   0.3447
 SNS  C8    C  CR16  0  -0.239   -0.0594   3.4636   0.5320
 SNS  C9    C  CR66  0   0.085    1.1433   2.7907   0.3619
 SNS  C10   C  CR16  0  -0.298    2.4105   3.4060   0.5337
 SNS  C11   C  CR16  0  -0.314    3.5691   2.7162   0.3609
 SNS  C12   C  CR6   0   0.398    3.5263   1.3358  -0.0069
 SNS  C13   C  CR16  0  -0.437    2.3160   0.7138  -0.1819
 SNS  C14   C  CR66  0   0.221    1.0952   1.4096  -0.0058
 SNS  N15   N  NH1   0  -0.753    4.6716   0.5728  -0.2226
 SNS  C16   C  C     0   0.566    5.9838   0.8787  -0.0232
 SNS  O17   O  O     0  -0.465    6.3747   1.9348   0.4384
 SNS  C18   C  CH2   0  -0.612    6.9349  -0.2114  -0.4599
 SNS  C19   C  CH2   0  -0.257    8.1284  -0.3477   0.4786
 SNS  N20   N  NT    0  -0.437    9.0316  -1.3827   0.0334
 SNS  C21   C  CH2   0  -0.325   10.0660  -1.7009   0.9987
 SNS  C22   C  CH1   0   0.185   10.9930  -2.6076   0.2219
 SNS  F23   F  F     0  -0.391   10.4929  -3.9152   0.2400
 SNS  C24   C  CH2   0  -0.533   10.9377  -2.0464  -1.1983
 SNS  C25   C  CH2   0  -0.286    9.7516  -1.0706  -1.1932
 SNS  N26   N  NH1   0  -0.751   -4.7759   0.5766  -0.3195
 SNS  C27   C  C     0   0.566   -6.0562   0.7986   0.0900
 SNS  O28   O  O     0  -0.464   -6.3847   1.7280   0.8028
 SNS  C29   C  CH2   0  -0.620   -7.0494  -0.2031  -0.4544
 SNS  C30   C  CH2   0  -0.251   -8.2392  -0.4099   0.4717
 SNS  N31   N  NT    0  -0.438   -9.2515  -1.2333  -0.1452
 SNS  C32   C  CH2   0  -0.324  -10.4742  -1.3256   0.6280
 SNS  C33   C  CH1   0   0.185  -11.2596  -2.3864  -0.1075
 SNS  F34   F  F     0  -0.390  -11.8926  -1.8118  -1.2159
 SNS  C35   C  CH2   0  -0.534  -10.1840  -3.3675  -0.5681
 SNS  C36   C  CH2   0  -0.283   -8.8560  -2.6136  -0.3906
 SNS  H3    H  HCR6  0   0.269   -2.3609  -0.3407  -0.4924
 SNS  H5    H  HCR6  0   0.283   -4.6282   3.2084   0.4122
 SNS  H6    H  HCR6  0   0.267   -2.5743   4.4493   0.7593
 SNS  H8    H  HCR6  0   0.271   -0.0631   4.5122   0.8082
 SNS  H10   H  HCR6  0   0.267    2.4491   4.4531   0.8076
 SNS  H11   H  HCR6  0   0.288    4.5129   3.2154   0.5010
 SNS  H13   H  HCR6  0   0.270    2.2670  -0.3326  -0.4601
 SNS  HN15  H  HNH1  0   0.420    4.4897  -0.3578  -0.5672
 SNS  H18   H  HCH2  0   0.263    6.4269  -1.1741  -0.5457
 SNS  H18A  H  HCH2  0   0.287    7.2716   0.0524  -1.4678
 SNS  H19   H  HCH2  0   0.206    8.6436   0.6210   0.5723
 SNS  H19A  H  HCH2  0   0.245    7.7666  -0.6140   1.4753
 SNS  H21   H  HCH2  0   0.206   10.6314  -0.8083   1.3185
 SNS  H21A  H  HCH2  0   0.254    9.6597  -2.1720   1.8962
 SNS  H22   H  HCH1  0   0.224   11.9998  -2.6459   0.6374
 SNS  H24   H  HCH2  0   0.255   11.8655  -1.5350  -1.4508
 SNS  H24A  H  HCH2  0   0.259   10.8120  -2.8541  -1.9192
 SNS  H25   H  HCH2  0   0.242    9.1131  -1.1811  -2.0709
 SNS  H25A  H  HCH2  0   0.203   10.1184  -0.0315  -1.1856
 SNS  HN26  H  HNH1  0   0.419   -4.6137  -0.2858  -0.8176
 SNS  H29   H  HCH2  0   0.285   -7.4052   0.1816  -1.4163
 SNS  H29A  H  HCH2  0   0.269   -6.5554  -1.1529  -0.6699
 SNS  H30   H  HCH2  0   0.201   -7.8947  -0.8428   1.4271
 SNS  H30A  H  HCH2  0   0.242   -8.6828   0.5594   0.7058
 SNS  H32   H  HCH2  0   0.205  -10.2966  -1.6725   1.6612
 SNS  H32A  H  HCH2  0   0.253  -10.9948  -0.3674   0.6879
 SNS  H33   H  HCH1  0   0.223  -12.0373  -2.8453   0.5028
 SNS  H35   H  HCH2  0   0.254  -10.2034  -4.2684   0.0440
 SNS  H35A  H  HCH2  0   0.259  -10.3627  -3.6744  -1.5986
 SNS  H36   H  HCH2  0   0.241   -8.2082  -2.6913  -1.2648
 SNS  H36A  H  HCH2  0   0.203   -8.3003  -3.0278   0.4661

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
 SNS  N1   C2    aromatic  1.333  0.020  1.333
 SNS  N1   C14   aromatic  1.333  0.020  1.333
 SNS  C2   C3    aromatic  1.417  0.020  1.417
 SNS  C2   C7    aromatic  1.430  0.020  1.430
 SNS  C3   C4    aromatic  1.370  0.020  1.370
 SNS  C4   C5    aromatic  1.429  0.020  1.429
 SNS  C4   N26   single    1.395  0.020  1.395
 SNS  C5   C6    aromatic  1.359  0.020  1.359
 SNS  C6   C7    aromatic  1.420  0.020  1.420
 SNS  C7   C8    aromatic  1.388  0.020  1.388
 SNS  C8   C9    aromatic  1.389  0.020  1.389
 SNS  C9   C10   aromatic  1.419  0.020  1.419
 SNS  C9   C14   aromatic  1.430  0.020  1.430
 SNS  C10  C11   aromatic  1.359  0.020  1.359
 SNS  C11  C12   aromatic  1.429  0.020  1.429
 SNS  C12  C13   aromatic  1.372  0.020  1.372
 SNS  C12  N15   single    1.393  0.020  1.393
 SNS  C13  C14   aromatic  1.416  0.020  1.416
 SNS  N15  C16   single    1.362  0.020  1.362
 SNS  C16  O17   double    1.217  0.020  1.217
 SNS  C16  C18   single    1.511  0.020  1.511
 SNS  C18  C19   single    1.524  0.020  1.524
 SNS  C19  N20   single    1.444  0.020  1.444
 SNS  N20  C21   single    1.450  0.020  1.450
 SNS  N20  C25   single    1.456  0.020  1.456
 SNS  C21  C22   single    1.512  0.020  1.512
 SNS  C22  F23   single    1.400  0.020  1.400
 SNS  C22  C24   single    1.528  0.020  1.528
 SNS  C24  C25   single    1.536  0.020  1.536
 SNS  N26  C27   single    1.362  0.020  1.362
 SNS  C27  O28   double    1.216  0.020  1.216
 SNS  C27  C29   single    1.512  0.020  1.512
 SNS  C29  C30   single    1.522  0.020  1.522
 SNS  C30  N31   single    1.443  0.020  1.443
 SNS  N31  C32   single    1.450  0.020  1.450
 SNS  N31  C36   single    1.457  0.020  1.457
 SNS  C32  C33   single    1.511  0.020  1.511
 SNS  C33  F34   single    1.400  0.020  1.400
 SNS  C33  C35   single    1.527  0.020  1.527
 SNS  C35  C36   single    1.537  0.020  1.537
 SNS  C3   H3    single    0.930  0.020  1.080
 SNS  C5   H5    single    0.930  0.020  1.080
 SNS  C6   H6    single    0.930  0.020  1.080
 SNS  C8   H8    single    0.930  0.020  1.080
 SNS  C10  H10   single    0.930  0.020  1.080
 SNS  C11  H11   single    0.930  0.020  1.080
 SNS  C13  H13   single    0.930  0.020  1.080
 SNS  N15  HN15  single    0.860  0.020  1.020
 SNS  C18  H18   single    0.970  0.020  1.090
 SNS  C18  H18A  single    0.970  0.020  1.090
 SNS  C19  H19   single    0.970  0.020  1.090
 SNS  C19  H19A  single    0.970  0.020  1.090
 SNS  C21  H21   single    0.970  0.020  1.090
 SNS  C21  H21A  single    0.970  0.020  1.090
 SNS  C22  H22   single    0.970  0.020  1.090
 SNS  C24  H24   single    0.970  0.020  1.090
 SNS  C24  H24A  single    0.970  0.020  1.090
 SNS  C25  H25   single    0.970  0.020  1.090
 SNS  C25  H25A  single    0.970  0.020  1.090
 SNS  N26  HN26  single    0.860  0.020  1.020
 SNS  C29  H29   single    0.970  0.020  1.090
 SNS  C29  H29A  single    0.970  0.020  1.090
 SNS  C30  H30   single    0.970  0.020  1.090
 SNS  C30  H30A  single    0.970  0.020  1.090
 SNS  C32  H32   single    0.970  0.020  1.090
 SNS  C32  H32A  single    0.970  0.020  1.090
 SNS  C33  H33   single    0.970  0.020  1.090
 SNS  C35  H35   single    0.970  0.020  1.090
 SNS  C35  H35A  single    0.970  0.020  1.090
 SNS  C36  H36   single    0.970  0.020  1.090
 SNS  C36  H36A  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
 SNS  C14   N1   C2   118.74  3.000
 SNS  C7    C2   C3   118.50  3.000
 SNS  C7    C2   N1   122.78  3.000
 SNS  C3    C2   N1   118.72  3.000
 SNS  H3    C3   C4   120.68  3.000
 SNS  H3    C3   C2   117.94  3.000
 SNS  C4    C3   C2   121.38  3.000
 SNS  N26   C4   C5   122.35  3.000
 SNS  N26   C4   C3   117.67  3.000
 SNS  C5    C4   C3   119.92  3.000
 SNS  H5    C5   C6   119.54  3.000
 SNS  H5    C5   C4   120.61  3.000
 SNS  C6    C5   C4   119.85  3.000
 SNS  H6    C6   C7   118.81  3.000
 SNS  H6    C6   C5   119.58  3.000
 SNS  C7    C6   C5   121.61  3.000
 SNS  C8    C7   C6   123.23  3.000
 SNS  C8    C7   C2   118.03  3.000
 SNS  C6    C7   C2   118.74  3.000
 SNS  H8    C8   C9   120.19  3.000
 SNS  H8    C8   C7   120.18  3.000
 SNS  C9    C8   C7   119.64  3.000
 SNS  C14   C9   C10  118.68  3.000
 SNS  C14   C9   C8   118.06  3.000
 SNS  C10   C9   C8   123.26  3.000
 SNS  H10   C10  C11  119.50  3.000
 SNS  H10   C10  C9   118.79  3.000
 SNS  C11   C10  C9   121.71  3.000
 SNS  H11   C11  C12  120.50  3.000
 SNS  H11   C11  C10  119.68  3.000
 SNS  C12   C11  C10  119.82  3.000
 SNS  N15   C12  C13  117.21  3.000
 SNS  N15   C12  C11  122.97  3.000
 SNS  C13   C12  C11  119.81  3.000
 SNS  H13   C13  C14  117.86  3.000
 SNS  H13   C13  C12  120.68  3.000
 SNS  C14   C13  C12  121.46  3.000
 SNS  C13   C14  C9   118.52  3.000
 SNS  C13   C14  N1   118.74  3.000
 SNS  C9    C14  N1   122.74  3.000
 SNS  HN15  N15  C16  115.52  3.000
 SNS  HN15  N15  C12  114.20  3.000
 SNS  C16   N15  C12  130.27  3.000
 SNS  C18   C16  O17  122.24  3.000
 SNS  C18   C16  N15  113.70  3.000
 SNS  O17   C16  N15  124.04  3.000
 SNS  H18A  C18  H18  106.45  3.000
 SNS  H18A  C18  C19  110.34  3.000
 SNS  H18   C18  C19  109.49  3.000
 SNS  H18A  C18  C16  106.61  3.000
 SNS  H18   C18  C16  111.46  3.000
 SNS  C19   C18  C16  112.29  3.000
 SNS  H19A  C19  H19  106.95  3.000
 SNS  H19A  C19  N20  108.27  3.000
 SNS  H19   C19  N20  111.36  3.000
 SNS  H19A  C19  C18  108.90  3.000
 SNS  H19   C19  C18  109.87  3.000
 SNS  N20   C19  C18  111.34  3.000
 SNS  C25   N20  C21  104.78  3.000
 SNS  C25   N20  C19  114.54  3.000
 SNS  C21   N20  C19  113.46  3.000
 SNS  H21A  C21  H21  107.53  3.000
 SNS  H21A  C21  C22  113.07  3.000
 SNS  H21   C21  C22  108.64  3.000
 SNS  H21A  C21  N20  112.11  3.000
 SNS  H21   C21  N20  112.38  3.000
 SNS  C22   C21  N20  103.12  3.000
 SNS  H22   C22  C24  113.63  3.000
 SNS  H22   C22  F23  106.99  3.000
 SNS  C24   C22  F23  110.01  3.000
 SNS  H22   C22  C21  113.06  3.000
 SNS  C24   C22  C21  103.60  3.000
 SNS  F23   C22  C21  109.54  3.000
 SNS  H24A  C24  H24  107.03  3.000
 SNS  H24A  C24  C25  112.58  3.000
 SNS  H24   C24  C25  111.12  3.000
 SNS  H24A  C24  C22  110.29  3.000
 SNS  H24   C24  C22  110.92  3.000
 SNS  C25   C24  C22  104.97  3.000
 SNS  H25A  C25  H25  107.21  3.000
 SNS  H25A  C25  C24  110.00  3.000
 SNS  H25   C25  C24  112.64  3.000
 SNS  H25A  C25  N20  111.16  3.000
 SNS  H25   C25  N20  111.50  3.000
 SNS  C24   C25  N20  104.38  3.000
 SNS  HN26  N26  C27  116.02  3.000
 SNS  HN26  N26  C4   114.71  3.000
 SNS  C27   N26  C4   129.07  3.000
 SNS  C29   C27  O28  122.67  3.000
 SNS  C29   C27  N26  113.65  3.000
 SNS  O28   C27  N26  123.67  3.000
 SNS  H29A  C29  H29  106.21  3.000
 SNS  H29A  C29  C30  110.83  3.000
 SNS  H29   C29  C30  109.15  3.000
 SNS  H29A  C29  C27  110.50  3.000
 SNS  H29   C29  C27  107.27  3.000
 SNS  C30   C29  C27  112.61  3.000
 SNS  H30A  C30  H30  106.83  3.000
 SNS  H30A  C30  N31  108.26  3.000
 SNS  H30   C30  N31  111.41  3.000
 SNS  H30A  C30  C29  109.13  3.000
 SNS  H30   C30  C29  109.63  3.000
 SNS  N31   C30  C29  111.45  3.000
 SNS  C36   N31  C32  104.98  3.000
 SNS  C36   N31  C30  114.97  3.000
 SNS  C32   N31  C30  113.57  3.000
 SNS  H32A  C32  H32  107.51  3.000
 SNS  H32A  C32  C33  113.26  3.000
 SNS  H32   C32  C33  108.57  3.000
 SNS  H32A  C32  N31  112.05  3.000
 SNS  H32   C32  N31  112.55  3.000
 SNS  C33   C32  N31  102.91  3.000
 SNS  H33   C33  C35  113.64  3.000
 SNS  H33   C33  F34  107.07  3.000
 SNS  C35   C33  F34  110.08  3.000
 SNS  H33   C33  C32  113.20  3.000
 SNS  C35   C33  C32  103.40  3.000
 SNS  F34   C33  C32  109.41  3.000
 SNS  H35A  C35  H35  107.19  3.000
 SNS  H35A  C35  C36  112.88  3.000
 SNS  H35   C35  C36  110.86  3.000
 SNS  H35A  C35  C33  110.52  3.000
 SNS  H35   C35  C33  110.45  3.000
 SNS  C36   C35  C33  104.98  3.000
 SNS  H36A  C36  H36  107.26  3.000
 SNS  H36A  C36  C35  109.94  3.000
 SNS  H36   C36  C35  112.68  3.000
 SNS  H36A  C36  N31  111.23  3.000
 SNS  H36   C36  N31  111.33  3.000
 SNS  C35   C36  N31  104.45  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
 SNS  CONST_01  C4    C3   C2   N1    180.00   0.0  0
 SNS  CONST_02  C6    C7   C2   N1    180.00   0.0  0
 SNS  CONST_03  C8    C7   C2   N1      0.00   0.0  0
 SNS  CONST_04  C8    C9   C14  N1      0.00   0.0  0
 SNS  CONST_05  C10   C9   C14  N1    180.00   0.0  0
 SNS  CONST_06  C12   C13  C14  N1    180.00   0.0  0
 SNS  CONST_07  C9    C14  N1   C2      0.00   0.0  0
 SNS  CONST_08  C13   C14  N1   C2    180.00   0.0  0
 SNS  CONST_09  C5    C4   C3   C2      0.00   0.0  0
 SNS  CONST_10  C5    C6   C7   C2      0.00   0.0  0
 SNS  CONST_11  C9    C8   C7   C2      0.00   0.0  0
 SNS  CONST_12  C14   N1   C2   C3    180.00   0.0  0
 SNS  CONST_13  C6    C7   C2   C3      0.00   0.0  0
 SNS  CONST_14  C8    C7   C2   C3    180.00   0.0  0
 SNS  CONST_15  C6    C5   C4   C3      0.00   0.0  0
 SNS  CONST_16  C7    C2   C3   C4      0.00   0.0  0
 SNS  CONST_17  C7    C6   C5   C4      0.00   0.0  0
 SNS  CONST_18  C8    C7   C6   C5    180.00   0.0  0
 SNS  CONST_19  C9    C8   C7   C6    180.00   0.0  0
 SNS  CONST_20  C14   N1   C2   C7      0.00   0.0  0
 SNS  CONST_21  C10   C9   C8   C7    180.00   0.0  0
 SNS  CONST_22  C14   C9   C8   C7      0.00   0.0  0
 SNS  CONST_23  C11   C10  C9   C8    180.00   0.0  0
 SNS  CONST_24  C13   C14  C9   C8    180.00   0.0  0
 SNS  CONST_25  C12   C11  C10  C9      0.00   0.0  0
 SNS  CONST_26  C12   C13  C14  C9      0.00   0.0  0
 SNS  CONST_27  C13   C14  C9   C10     0.00   0.0  0
 SNS  CONST_28  C13   C12  C11  C10     0.00   0.0  0
 SNS  CONST_29  C14   C9   C10  C11     0.00   0.0  0
 SNS  CONST_30  C14   C13  C12  C11     0.00   0.0  0
 SNS  CONST_31  N26   C4   C3   C2    180.00   0.0  0
 SNS  CONST_32  N26   C4   C5   C6    180.00   0.0  0
 SNS  CONST_33  N15   C12  C11  C10   180.00   0.0  0
 SNS  CONST_34  N15   C12  C13  C14   180.00   0.0  0
 SNS  CONST_35  H3    C3   C2   N1      0.00   0.0  0
 SNS  CONST_36  H13   C13  C14  N1      0.00   0.0  0
 SNS  CONST_37  H6    C6   C7   C2    180.00   0.0  0
 SNS  CONST_38  H8    C8   C7   C2    180.00   0.0  0
 SNS  CONST_39  H5    C5   C4   C3    180.00   0.0  0
 SNS  CONST_40  H10   C10  C9   C8      0.00   0.0  0
 SNS  CONST_41  H11   C11  C10  C9    180.00   0.0  0
 SNS  CONST_44  C16   N15  C12  C11     0.00   0.0  0
 SNS  CONST_45  C16   N15  C12  C13   180.00   0.0  0
 SNS  CONST_46  HN26  N26  C4   C3      0.00   0.0  0
 SNS  CONST_47  HN15  N15  C12  C11   180.00   0.0  0
 SNS  CONST_48  O28   C27  N26  C4      0.00   0.0  0
 SNS  CONST_49  C29   C27  N26  C4    180.00   0.0  0
 SNS  CONST_50  O17   C16  N15  C12     0.00   0.0  0
 SNS  CONST_51  C18   C16  N15  C12   180.00   0.0  0
 SNS  Var_01    C22   C24  C25  N20   -14.04  30.0  1
 SNS  Var_02    C24   C25  N20  C21    36.66  30.0  1
 SNS  Var_03    C25   N20  C21  C22   -45.03  30.0  1
 SNS  Var_04    C33   C35  C36  N31   -11.86  30.0  1
 SNS  Var_05    C35   C36  N31  C32    35.37  30.0  1
 SNS  Var_06    C36   N31  C32  C33   -45.16  30.0  1
 SNS  Var_07    C21   N20  C19  C18  -170.61  30.0  3
 SNS  Var_08    C32   N31  C30  C29  -172.85  30.0  3
 SNS  Var_09    N20   C19  C18  C16  -179.28  30.0  3
 SNS  Var_10    N31   C30  C29  C27   172.53  30.0  3
 SNS  Var_11    C19   C18  C16  N15  -142.46  30.0  3
 SNS  Var_12    C30   C29  C27  N26   151.24  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
 SNS  chir_01  C22  C21  F23  C24  negativ
 SNS  chir_02  C33  C32  F34  C35  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
 SNS  plan-1  C12   0.020
 SNS  plan-1  N15   0.020
 SNS  plan-1  C16   0.020
 SNS  plan-1  O17   0.020
 SNS  plan-1  C18   0.020
 SNS  plan-1  HN15  0.020
 SNS  plan-2  N1    0.020
 SNS  plan-2  C2    0.020
 SNS  plan-2  C3    0.020
 SNS  plan-2  C4    0.020
 SNS  plan-2  C5    0.020
 SNS  plan-2  C6    0.020
 SNS  plan-2  C7    0.020
 SNS  plan-2  C8    0.020
 SNS  plan-2  C9    0.020
 SNS  plan-2  C10   0.020
 SNS  plan-2  C11   0.020
 SNS  plan-2  C12   0.020
 SNS  plan-2  C13   0.020
 SNS  plan-2  C14   0.020
 SNS  plan-2  N15   0.020
 SNS  plan-2  N26   0.020
 SNS  plan-2  H3    0.020
 SNS  plan-2  H5    0.020
 SNS  plan-2  H6    0.020
 SNS  plan-2  H8    0.020
 SNS  plan-2  H10   0.020
 SNS  plan-2  H11   0.020
 SNS  plan-2  H13   0.020
 SNS  plan-3  C4    0.020
 SNS  plan-3  N26   0.020
 SNS  plan-3  C27   0.020
 SNS  plan-3  O28   0.020
 SNS  plan-3  C29   0.020
 SNS  plan-3  HN26  0.020

