# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 08:03:10 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N,N'-bis[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]propane-1,3-diaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(CC[NH2+]CCC[NH2+]CCN2C(=O)c3cccc4cccc(C2=O)c34)C(=O)c5cccc6cccc1c56
#
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
 NF  NF  N,N'-bis[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]propane-1,3-diaminium  ligand  69  39  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NF
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
 NF  O11   O  O     0  -0.427   -6.1009  -2.2638   0.8037
 NF  C11   C  CR6   0   0.569   -6.6746  -1.2414   0.4934
 NF  N21   N  NR6   0  -0.620   -6.1542  -0.0055   0.8661
 NF  C12   C  CH2   0  -0.360   -4.9322  -0.0034   1.6565
 NF  C31   C  CR6   0   0.569   -6.6759   1.2286   0.4892
 NF  O31   O  O     0  -0.427   -6.1015   2.2525   0.7932
 NF  CX3   C  CR66  0  -0.142   -7.9302   1.2161  -0.2767
 NF  CXD   C  C     0   0.303   -8.5239  -0.0092  -0.6385
 NF  CXT   C  CR66  0  -0.143   -7.9270  -1.2327  -0.2757
 NF  C91   C  CR16  0  -0.287   -8.5131  -2.4226  -0.6427
 NF  C81   C  CR16  0  -0.248   -9.7094  -2.4291  -1.3759
 NF  C71   C  CR16  0  -0.298  -10.3041  -1.2490  -1.7401
 NF  CXN   C  CR66  0   0.117   -9.7265  -0.0112  -1.3820
 NF  C61   C  CR16  0  -0.298  -10.3081   1.2248  -1.7399
 NF  C51   C  CR16  0  -0.248   -9.7169   2.4068  -1.3760
 NF  C41   C  CR16  0  -0.287   -8.5201   2.4041  -0.6436
 NF  C22   C  CH2   0  -0.298   -3.7131  -0.0034   0.7456
 NF  N32   N  NT2   1  -0.673   -2.4674  -0.0003   1.5561
 NF  C42   C  CH2   0  -0.286   -1.2319  -0.0005   0.7281
 NF  C52   C  CH2   0  -0.508    0.0045   0.0003   1.6072
 NF  C62   C  CH2   0  -0.286    1.2389  -0.0001   0.7254
 NF  N72   N  NT2   1  -0.673    2.4762  -0.0019   1.5505
 NF  C82   C  CH2   0  -0.297    3.7202  -0.0019   0.7371
 NF  C13   C  CR6   0   0.569    6.6767  -1.2400   0.4684
 NF  N23   N  NR6   0  -0.620    6.1611  -0.0051   0.8511
 NF  C92   C  CH2   0  -0.361    4.9416  -0.0054   1.6450
 NF  C33   C  CR6   0   0.569    6.6876   1.2299   0.4842
 NF  O33   O  O     0  -0.427    6.1189   2.2538   0.7990
 NF  CX5   C  CR66  0  -0.143    7.9400   1.2186  -0.2851
 NF  CXF   C  C     0   0.303    8.5306  -0.0061  -0.6539
 NF  CXV   C  CR66  0  -0.142    7.9306  -1.2301  -0.2983
 NF  C93   C  CR16  0  -0.288    8.5147  -2.4193  -0.6703
 NF  C83   C  CR16  0  -0.249    9.7116  -2.4246  -1.4027
 NF  C73   C  CR16  0  -0.298   10.3083  -1.2440  -1.7616
 NF  CXP   C  CR66  0   0.116    9.7330  -0.0068  -1.3978
 NF  C63   C  CR16  0  -0.298   10.3168   1.2298  -1.7501
 NF  C53   C  CR16  0  -0.249    9.7283   2.4111  -1.3799
 NF  C43   C  CR16  0  -0.287    8.5323   2.4072  -0.6461
 NF  H112  H  HCH2  0   0.301   -4.9327   0.8757   2.2967
 NF  H122  H  HCH2  0   0.301   -4.9309  -0.8813   2.2985
 NF  H91   H  HCR6  0   0.278   -8.0531  -3.3614  -0.3660
 NF  H81   H  HCR6  0   0.277  -10.1584  -3.3732  -1.6513
 NF  H71   H  HCR6  0   0.278  -11.2254  -1.2547  -2.3091
 NF  H61   H  HCR6  0   0.278  -11.2298   1.2279  -2.3083
 NF  H51   H  HCR6  0   0.277  -10.1689   3.3494  -1.6515
 NF  H41   H  HCR6  0   0.278   -8.0627   3.3444  -0.3676
 NF  H212  H  HCH2  0   0.310   -3.6829  -0.8910   0.1171
 NF  H222  H  HCH2  0   0.310   -3.6851   0.8816   0.1134
 NF  H312  H  HNT2  0   0.473   -2.4616   0.8164   2.1713
 NF  H322  H  HNT2  0   0.473   -2.4595  -0.8147   2.1744
 NF  H412  H  HCH2  0   0.310   -1.2740  -0.8862   0.0968
 NF  H422  H  HCH2  0   0.310   -1.2743   0.8844   0.0957
 NF  H512  H  HCH2  0   0.287    0.0051   0.8841   2.2495
 NF  H522  H  HCH2  0   0.287    0.0053  -0.8827   2.2506
 NF  H612  H  HCH2  0   0.310    1.2791  -0.8851   0.0927
 NF  H622  H  HCH2  0   0.310    1.2805   0.8857   0.0939
 NF  H712  H  HNT2  0   0.473    2.4717   0.8126   2.1688
 NF  H722  H  HNT2  0   0.473    2.4708  -0.8184   2.1660
 NF  H812  H  HCH2  0   0.310    3.6884  -0.8869   0.1053
 NF  H822  H  HCH2  0   0.310    3.6910   0.8856   0.1085
 NF  H912  H  HCH2  0   0.301    4.9438   0.8720   2.2878
 NF  H922  H  HCH2  0   0.301    4.9418  -0.8855   2.2841
 NF  H93   H  HCR6  0   0.278    8.0527  -3.3586  -0.3983
 NF  H83   H  HCR6  0   0.277   10.1593  -3.3683  -1.6815
 NF  H73   H  HCR6  0   0.278   11.2294  -1.2488  -2.3309
 NF  H63   H  HCR6  0   0.278   11.2378   1.2338  -2.3197
 NF  H53   H  HCR6  0   0.277   10.1820   3.3543  -1.6506
 NF  H43   H  HCR6  0   0.278    8.0770   3.3470  -0.3648
 NF  O13   O  O     0  -0.427    6.0982  -2.2624   0.7695

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
 NF  O11  C11   double    1.213  0.020  1.213
 NF  C11  N21   single    1.392  0.020  1.392
 NF  C11  CXT   single    1.470  0.020  1.470
 NF  N21  C12   single    1.455  0.020  1.455
 NF  N21  C31   single    1.392  0.020  1.392
 NF  C12  C22   single    1.522  0.020  1.522
 NF  C12  H112  single    0.970  0.020  1.090
 NF  C12  H122  single    0.970  0.020  1.090
 NF  C31  O31   double    1.213  0.020  1.213
 NF  C31  CX3   single    1.470  0.020  1.470
 NF  CX3  CXD   aromatic  1.409  0.020  1.409
 NF  CX3  C41   aromatic  1.376  0.020  1.376
 NF  CXD  CXT   aromatic  1.409  0.020  1.409
 NF  CXD  CXN   aromatic  1.414  0.020  1.414
 NF  CXT  C91   aromatic  1.376  0.020  1.376
 NF  C91  C81   aromatic  1.403  0.020  1.403
 NF  C91  H91   single    0.930  0.020  1.080
 NF  C81  C71   aromatic  1.371  0.020  1.371
 NF  C81  H81   single    0.930  0.020  1.080
 NF  C71  CXN   aromatic  1.412  0.020  1.412
 NF  C71  H71   single    0.930  0.020  1.080
 NF  CXN  C61   aromatic  1.412  0.020  1.412
 NF  C61  C51   aromatic  1.371  0.020  1.371
 NF  C61  H61   single    0.930  0.020  1.080
 NF  C51  C41   aromatic  1.403  0.020  1.403
 NF  C51  H51   single    0.930  0.020  1.080
 NF  C41  H41   single    0.930  0.020  1.080
 NF  C22  N32   single    1.486  0.020  1.486
 NF  C22  H212  single    0.970  0.020  1.090
 NF  C22  H222  single    0.970  0.020  1.090
 NF  N32  C42   single    1.487  0.020  1.487
 NF  N32  H312  single    0.890  0.020  1.040
 NF  N32  H322  single    0.890  0.020  1.040
 NF  C42  C52   single    1.517  0.020  1.517
 NF  C42  H412  single    0.970  0.020  1.090
 NF  C42  H422  single    0.970  0.020  1.090
 NF  C52  C62   single    1.517  0.020  1.517
 NF  C52  H512  single    0.970  0.020  1.090
 NF  C52  H522  single    0.970  0.020  1.090
 NF  C62  N72   single    1.487  0.020  1.487
 NF  C62  H612  single    0.970  0.020  1.090
 NF  C62  H622  single    0.970  0.020  1.090
 NF  N72  C82   single    1.486  0.020  1.486
 NF  N72  H712  single    0.890  0.020  1.040
 NF  N72  H722  single    0.890  0.020  1.040
 NF  C82  C92   single    1.522  0.020  1.522
 NF  C82  H812  single    0.970  0.020  1.090
 NF  C82  H822  single    0.970  0.020  1.090
 NF  O13  C13   double    1.213  0.020  1.213
 NF  C13  N23   single    1.392  0.020  1.392
 NF  C13  CXV   single    1.470  0.020  1.470
 NF  N23  C92   single    1.455  0.020  1.455
 NF  N23  C33   single    1.392  0.020  1.392
 NF  C92  H912  single    0.970  0.020  1.090
 NF  C92  H922  single    0.970  0.020  1.090
 NF  C33  O33   double    1.213  0.020  1.213
 NF  C33  CX5   single    1.470  0.020  1.470
 NF  CX5  CXF   aromatic  1.409  0.020  1.409
 NF  CX5  C43   aromatic  1.376  0.020  1.376
 NF  CXF  CXV   aromatic  1.409  0.020  1.409
 NF  CXF  CXP   aromatic  1.414  0.020  1.414
 NF  CXV  C93   aromatic  1.376  0.020  1.376
 NF  C93  C83   aromatic  1.403  0.020  1.403
 NF  C93  H93   single    0.930  0.020  1.080
 NF  C83  C73   aromatic  1.371  0.020  1.371
 NF  C83  H83   single    0.930  0.020  1.080
 NF  C73  CXP   aromatic  1.412  0.020  1.412
 NF  C73  H73   single    0.930  0.020  1.080
 NF  CXP  C63   aromatic  1.412  0.020  1.412
 NF  C63  C53   aromatic  1.371  0.020  1.371
 NF  C63  H63   single    0.930  0.020  1.080
 NF  C53  C43   aromatic  1.403  0.020  1.403
 NF  C53  H53   single    0.930  0.020  1.080
 NF  C43  H43   single    0.930  0.020  1.080

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
 NF  CXT   C11  N21   116.97  3.000
 NF  CXT   C11  O11   122.82  3.000
 NF  N21   C11  O11   120.22  3.000
 NF  C31   N21  C12   117.42  3.000
 NF  C31   N21  C11   125.08  3.000
 NF  C12   N21  C11   117.43  3.000
 NF  H122  C12  H112  107.76  3.000
 NF  H122  C12  C22   110.63  3.000
 NF  H112  C12  C22   110.65  3.000
 NF  H122  C12  N21   108.69  3.000
 NF  H112  C12  N21   108.69  3.000
 NF  C22   C12  N21   110.34  3.000
 NF  CX3   C31  O31   122.82  3.000
 NF  CX3   C31  N21   116.97  3.000
 NF  O31   C31  N21   120.21  3.000
 NF  C41   CX3  CXD   120.12  3.000
 NF  C41   CX3  C31   119.83  3.000
 NF  CXD   CX3  C31   120.05  3.000
 NF  CXN   CXD  CXT   119.64  3.000
 NF  CXN   CXD  CX3   119.65  3.000
 NF  CXT   CXD  CX3   120.71  3.000
 NF  C91   CXT  CXD   120.11  3.000
 NF  C91   CXT  C11   119.83  3.000
 NF  CXD   CXT  C11   120.06  3.000
 NF  H91   C91  C81   119.50  3.000
 NF  H91   C91  CXT   120.07  3.000
 NF  C81   C91  CXT   120.43  3.000
 NF  H81   C81  C71   120.26  3.000
 NF  H81   C81  C91   119.42  3.000
 NF  C71   C81  C91   120.31  3.000
 NF  H71   C71  CXN   119.07  3.000
 NF  H71   C71  C81   120.28  3.000
 NF  CXN   C71  C81   120.65  3.000
 NF  C61   CXN  C71   122.31  3.000
 NF  C61   CXN  CXD   118.84  3.000
 NF  C71   CXN  CXD   118.85  3.000
 NF  H61   C61  C51   120.26  3.000
 NF  H61   C61  CXN   119.08  3.000
 NF  C51   C61  CXN   120.66  3.000
 NF  H51   C51  C41   119.42  3.000
 NF  H51   C51  C61   120.26  3.000
 NF  C41   C51  C61   120.32  3.000
 NF  H41   C41  C51   119.50  3.000
 NF  H41   C41  CX3   120.08  3.000
 NF  C51   C41  CX3   120.42  3.000
 NF  H222  C22  H212  109.10  3.000
 NF  H222  C22  N32   107.07  3.000
 NF  H212  C22  N32   107.07  3.000
 NF  H222  C22  C12   111.62  3.000
 NF  H212  C22  C12   111.59  3.000
 NF  N32   C22  C12   110.18  3.000
 NF  H322  N32  H312  105.80  3.000
 NF  H322  N32  C42   109.28  3.000
 NF  H312  N32  C42   109.29  3.000
 NF  H322  N32  C22   109.55  3.000
 NF  H312  N32  C22   109.55  3.000
 NF  C42   N32  C22   113.12  3.000
 NF  H422  C42  H412  108.85  3.000
 NF  H422  C42  C52   111.59  3.000
 NF  H412  C42  C52   111.60  3.000
 NF  H422  C42  N32   106.92  3.000
 NF  H412  C42  N32   106.91  3.000
 NF  C52   C42  N32   110.76  3.000
 NF  H522  C52  H512  107.92  3.000
 NF  H522  C52  C62   109.97  3.000
 NF  H512  C52  C62   109.97  3.000
 NF  H522  C52  C42   109.97  3.000
 NF  H512  C52  C42   109.97  3.000
 NF  C62   C52  C42   109.04  3.000
 NF  H622  C62  H612  108.84  3.000
 NF  H622  C62  N72   106.92  3.000
 NF  H612  C62  N72   106.90  3.000
 NF  H622  C62  C52   111.60  3.000
 NF  H612  C62  C52   111.60  3.000
 NF  N72   C62  C52   110.76  3.000
 NF  H722  N72  H712  105.79  3.000
 NF  H722  N72  C82   109.50  3.000
 NF  H712  N72  C82   109.54  3.000
 NF  H722  N72  C62   109.30  3.000
 NF  H712  N72  C62   109.32  3.000
 NF  C82   N72  C62   113.12  3.000
 NF  H822  C82  H812  109.11  3.000
 NF  H822  C82  C92   111.60  3.000
 NF  H812  C82  C92   111.60  3.000
 NF  H822  C82  N72   107.08  3.000
 NF  H812  C82  N72   107.06  3.000
 NF  C92   C82  N72   110.19  3.000
 NF  CXV   C13  N23   116.97  3.000
 NF  CXV   C13  O13   122.83  3.000
 NF  N23   C13  O13   120.20  3.000
 NF  C33   N23  C92   117.45  3.000
 NF  C33   N23  C13   125.08  3.000
 NF  C92   N23  C13   117.40  3.000
 NF  H922  C92  H912  107.79  3.000
 NF  H922  C92  N23   108.70  3.000
 NF  H912  C92  N23   108.69  3.000
 NF  H922  C92  C82   110.65  3.000
 NF  H912  C92  C82   110.63  3.000
 NF  N23   C92  C82   110.31  3.000
 NF  CX5   C33  O33   122.81  3.000
 NF  CX5   C33  N23   116.97  3.000
 NF  O33   C33  N23   120.22  3.000
 NF  C43   CX5  CXF   120.11  3.000
 NF  C43   CX5  C33   119.83  3.000
 NF  CXF   CX5  C33   120.06  3.000
 NF  CXP   CXF  CXV   119.64  3.000
 NF  CXP   CXF  CX5   119.65  3.000
 NF  CXV   CXF  CX5   120.71  3.000
 NF  C93   CXV  CXF   120.12  3.000
 NF  C93   CXV  C13   119.83  3.000
 NF  CXF   CXV  C13   120.06  3.000
 NF  H93   C93  C83   119.50  3.000
 NF  H93   C93  CXV   120.08  3.000
 NF  C83   C93  CXV   120.43  3.000
 NF  H83   C83  C73   120.27  3.000
 NF  H83   C83  C93   119.42  3.000
 NF  C73   C83  C93   120.31  3.000
 NF  H73   C73  CXP   119.07  3.000
 NF  H73   C73  C83   120.28  3.000
 NF  CXP   C73  C83   120.65  3.000
 NF  C63   CXP  C73   122.31  3.000
 NF  C63   CXP  CXF   118.84  3.000
 NF  C73   CXP  CXF   118.84  3.000
 NF  H63   C63  C53   120.27  3.000
 NF  H63   C63  CXP   119.08  3.000
 NF  C53   C63  CXP   120.65  3.000
 NF  H53   C53  C43   119.41  3.000
 NF  H53   C53  C63   120.27  3.000
 NF  C43   C53  C63   120.32  3.000
 NF  H43   C43  C53   119.50  3.000
 NF  H43   C43  CX5   120.07  3.000
 NF  C53   C43  CX5   120.43  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
 NF  CONST_01  C91  CXT  CXD  CX3   180.00   0.0  0
 NF  CONST_02  C71  CXN  CXD  CX3   180.00   0.0  0
 NF  CONST_03  C61  CXN  CXD  CX3     0.00   0.0  0
 NF  CONST_04  C61  C51  C41  CX3     0.00   0.0  0
 NF  CONST_05  C51  C41  CX3  CXD     0.00   0.0  0
 NF  CONST_06  C81  C91  CXT  CXD     0.00   0.0  0
 NF  CONST_07  C81  C71  CXN  CXD     0.00   0.0  0
 NF  CONST_08  C51  C61  CXN  CXD     0.00   0.0  0
 NF  CONST_09  C41  CX3  CXD  CXT   180.00   0.0  0
 NF  CONST_10  C71  CXN  CXD  CXT     0.00   0.0  0
 NF  CONST_11  C61  CXN  CXD  CXT   180.00   0.0  0
 NF  CONST_12  C71  C81  C91  CXT     0.00   0.0  0
 NF  CONST_13  CXN  CXD  CXT  C91     0.00   0.0  0
 NF  CONST_14  CXN  C71  C81  C91     0.00   0.0  0
 NF  CONST_15  C61  CXN  C71  C81   180.00   0.0  0
 NF  CONST_16  C51  C61  CXN  C71   180.00   0.0  0
 NF  CONST_17  C41  CX3  CXD  CXN     0.00   0.0  0
 NF  CONST_18  C41  C51  C61  CXN     0.00   0.0  0
 NF  CONST_19  C93  CXV  CXF  CX5   180.00   0.0  0
 NF  CONST_20  C73  CXP  CXF  CX5   180.00   0.0  0
 NF  CONST_21  C63  CXP  CXF  CX5     0.00   0.0  0
 NF  CONST_22  C63  C53  C43  CX5     0.00   0.0  0
 NF  CONST_23  C53  C43  CX5  CXF     0.00   0.0  0
 NF  CONST_24  C83  C93  CXV  CXF     0.00   0.0  0
 NF  CONST_25  C83  C73  CXP  CXF     0.00   0.0  0
 NF  CONST_26  C53  C63  CXP  CXF     0.00   0.0  0
 NF  CONST_27  C43  CX5  CXF  CXV   180.00   0.0  0
 NF  CONST_28  C73  CXP  CXF  CXV     0.00   0.0  0
 NF  CONST_29  C63  CXP  CXF  CXV   180.00   0.0  0
 NF  CONST_30  C73  C83  C93  CXV     0.00   0.0  0
 NF  CONST_31  CXP  CXF  CXV  C93     0.00   0.0  0
 NF  CONST_32  CXP  C73  C83  C93     0.00   0.0  0
 NF  CONST_33  C63  CXP  C73  C83   180.00   0.0  0
 NF  CONST_34  C53  C63  CXP  C73   180.00   0.0  0
 NF  CONST_35  C43  CX5  CXF  CXP     0.00   0.0  0
 NF  CONST_36  C43  C53  C63  CXP     0.00   0.0  0
 NF  CONST_37  CXT  C11  N21  C31     0.00   0.0  0
 NF  CONST_38  CXV  C13  N23  C33     0.00   0.0  0
 NF  CONST_39  C31  N21  C11  O11   180.00   0.0  0
 NF  CONST_40  CXT  C11  N21  C12   180.00   0.0  0
 NF  CONST_41  C33  N23  C13  O13   180.00   0.0  0
 NF  CONST_42  CXV  C13  N23  C92   180.00   0.0  0
 NF  CONST_43  H91  C91  CXT  C11     0.00   0.0  0
 NF  CONST_44  H41  C41  CX3  C31     0.00   0.0  0
 NF  CONST_45  H51  C51  C41  CX3   180.00   0.0  0
 NF  CONST_46  H71  C71  CXN  CXD   180.00   0.0  0
 NF  CONST_47  H61  C61  CXN  CXD   180.00   0.0  0
 NF  CONST_48  H81  C81  C91  CXT   180.00   0.0  0
 NF  CONST_49  H93  C93  CXV  C13     0.00   0.0  0
 NF  CONST_50  H43  C43  CX5  C33     0.00   0.0  0
 NF  CONST_51  H53  C53  C43  CX5   180.00   0.0  0
 NF  CONST_52  H73  C73  CXP  CXF   180.00   0.0  0
 NF  CONST_53  H63  C63  CXP  CXF   180.00   0.0  0
 NF  CONST_54  H83  C83  C93  CXV   180.00   0.0  0
 NF  CONST_55  C12  N21  C11  O11     0.00   0.0  0
 NF  CONST_56  C92  N23  C13  O13     0.00   0.0  0
 NF  Var_01    C22  C12  N21  C11    88.56  30.0  3
 NF  Var_02    C13  N23  C92  C82   -88.32  30.0  3
 NF  Var_03    N32  C22  C12  N21   179.96  30.0  3
 NF  Var_04    N23  C92  C82  N72  -179.99  30.0  3
 NF  Var_05    C42  N32  C22  C12   179.99  30.0  3
 NF  Var_06    C52  C42  N32  C22  -179.90  30.0  3
 NF  Var_07    C62  C52  C42  N32   179.99  30.0  3
 NF  Var_08    N72  C62  C52  C42  -179.89  30.0  3
 NF  Var_09    C82  N72  C62  C52  -179.98  30.0  3
 NF  Var_10    C92  C82  N72  C62  -179.93  30.0  3

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
 NF  plan-1  O11  0.020
 NF  plan-1  C11  0.020
 NF  plan-1  N21  0.020
 NF  plan-1  C12  0.020
 NF  plan-1  C31  0.020
 NF  plan-1  O31  0.020
 NF  plan-1  CX3  0.020
 NF  plan-1  CXD  0.020
 NF  plan-1  CXT  0.020
 NF  plan-1  C91  0.020
 NF  plan-1  C81  0.020
 NF  plan-1  C71  0.020
 NF  plan-1  CXN  0.020
 NF  plan-1  C61  0.020
 NF  plan-1  C51  0.020
 NF  plan-1  C41  0.020
 NF  plan-1  H91  0.020
 NF  plan-1  H81  0.020
 NF  plan-1  H71  0.020
 NF  plan-1  H61  0.020
 NF  plan-1  H51  0.020
 NF  plan-1  H41  0.020
 NF  plan-2  C13  0.020
 NF  plan-2  N23  0.020
 NF  plan-2  C92  0.020
 NF  plan-2  C33  0.020
 NF  plan-2  O33  0.020
 NF  plan-2  CX5  0.020
 NF  plan-2  CXF  0.020
 NF  plan-2  CXV  0.020
 NF  plan-2  C93  0.020
 NF  plan-2  C83  0.020
 NF  plan-2  C73  0.020
 NF  plan-2  CXP  0.020
 NF  plan-2  C63  0.020
 NF  plan-2  C53  0.020
 NF  plan-2  C43  0.020
 NF  plan-2  H93  0.020
 NF  plan-2  H83  0.020
 NF  plan-2  H73  0.020
 NF  plan-2  H63  0.020
 NF  plan-2  H53  0.020
 NF  plan-2  H43  0.020
 NF  plan-2  O13  0.020

