# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:12:14 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: 2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN1C(=O)c2cc(NCCCO)c3C(=O)N(CCCN(C)C)C(=O)c4cc(NCCCO)c(C1=O)c2c34
#
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
 NII  NII  2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone  ligand  84  42  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NII
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
 NII  O6    O  OH1   0  -0.672   3.9562   7.6834  -0.3162
 NII  C30   C  CH2   0  -0.137   2.7827   6.9441  -0.0618
 NII  C29   C  CH2   0  -0.504   3.0898   5.4713  -0.2474
 NII  C28   C  CH2   0  -0.270   1.8564   4.6189   0.0010
 NII  N3    N  NH1   0  -0.702   2.1829   3.2211  -0.1680
 NII  C9    C  CR6   0   0.388   1.3069   2.2107  -0.0723
 NII  C8    C  CR16  0  -0.436  -0.0525   2.4961   0.2308
 NII  C7    C  CR66  0  -0.150  -0.9938   1.5128   0.3446
 NII  C14   C  CR6   0   0.571  -2.3804   1.9029   0.6677
 NII  O1    O  O     0  -0.433  -2.7097   3.0636   0.8072
 NII  N2    N  NR6   0  -0.614  -3.2930   0.8804   0.8114
 NII  C18   C  CH2   0  -0.307  -4.6714   1.2496   1.1409
 NII  C19   C  CH2   0  -0.463  -5.5077   1.5497  -0.0967
 NII  C20   C  CH2   0  -0.257  -6.9352   1.8956   0.3060
 NII  N5    N  NT    0  -0.406  -7.7285   2.4443  -0.7768
 NII  C24   C  CH3   0  -0.527  -7.9410   1.4963  -1.8496
 NII  C23   C  CH3   0  -0.520  -8.9910   2.9473  -0.2798
 NII  C13   C  CR6   0   0.601  -3.0159  -0.4663   0.5979
 NII  O4    O  O     0  -0.469  -3.9291  -1.2761   0.6863
 NII  C10   C  CR66  0  -0.257   1.6566   0.8547  -0.2607
 NII  C11   C  CR6   0   0.601   3.0249   0.4708  -0.5768
 NII  O2    O  O     0  -0.469   3.9383   1.2805  -0.6644
 NII  N1    N  NR6   0  -0.614   3.3015  -0.8756  -0.7924
 NII  C15   C  CH2   0  -0.307   4.6799  -1.2448  -1.1228
 NII  C16   C  CH2   0  -0.463   5.5170  -1.5452   0.1141
 NII  C17   C  CH2   0  -0.257   6.9458  -1.8853  -0.2891
 NII  N4    N  NT    0  -0.406   7.7405  -2.4346   0.7923
 NII  C21   C  CH3   0  -0.520   9.0043  -2.9329   0.2941
 NII  C22   C  CH3   0  -0.527   7.9506  -1.4887   1.8675
 NII  C5    C  C     0   0.301   0.6725  -0.1484  -0.1419
 NII  C6    C  CR66  0  -0.150   1.0028  -1.5084  -0.3234
 NII  C12   C  CR6   0   0.571   2.3892  -1.8983  -0.6477
 NII  O3    O  O     0  -0.433   2.7184  -3.0589  -0.7875
 NII  C4    C  C     0   0.301  -0.6634   0.1529   0.1636
 NII  C3    C  CR66  0  -0.257  -1.6474  -0.8502   0.2824
 NII  C2    C  CR6   0   0.388  -1.2975  -2.2064   0.0953
 NII  C1    C  CR16  0  -0.435   0.0617  -2.4918  -0.2092
 NII  N6    N  NH1   0  -0.702  -2.1730  -3.2169   0.1940
 NII  C25   C  CH2   0  -0.270  -1.8485  -4.6138   0.0160
 NII  C26   C  CH2   0  -0.504  -3.0810  -5.4666   0.2675
 NII  C27   C  CH2   0  -0.137  -2.7774  -6.9384   0.0686
 NII  O5    O  OH1   0  -0.672  -3.9489  -7.6783   0.3300
 NII  HO6   H  HOH1  0   0.455   3.7493   8.6168  -0.2162
 NII  H30   H  HCH2  0   0.195   2.4160   7.1119   0.9595
 NII  H30A  H  HCH2  0   0.196   1.9700   7.2342  -0.7406
 NII  H29   H  HCH2  0   0.242   3.4532   5.2976  -1.2640
 NII  H29A  H  HCH2  0   0.242   3.8851   5.1735   0.4420
 NII  H28   H  HCH2  0   0.239   1.4766   4.8047   1.0119
 NII  H28A  H  HCH2  0   0.239   1.0625   4.9107  -0.6944
 NII  HN3   H  HNH1  0   0.416   3.1377   2.9669  -0.3744
 NII  H8    H  HCR6  0   0.297  -0.3569   3.5214   0.3832
 NII  H18   H  HCH2  0   0.268  -5.1110   0.4363   1.7135
 NII  H18A  H  HCH2  0   0.266  -4.6351   2.1184   1.7946
 NII  H19   H  HCH2  0   0.235  -5.0746   2.3915  -0.6422
 NII  H19A  H  HCH2  0   0.242  -5.4871   0.6845  -0.7623
 NII  H20   H  HCH2  0   0.189  -7.4144   1.0039   0.7495
 NII  H20A  H  HCH2  0   0.228  -6.8978   2.6489   1.0994
 NII  H24   H  HCH3  0   0.190  -8.4552   0.5783  -1.5213
 NII  H24A  H  HCH3  0   0.234  -8.5499   1.9548  -2.6299
 NII  H24B  H  HCH3  0   0.237  -6.9958   1.2033  -2.3064
 NII  H23   H  HCH3  0   0.232  -8.8176   3.7099   0.4811
 NII  H23A  H  HCH3  0   0.232  -9.5558   3.4071  -1.0919
 NII  H23B  H  HCH3  0   0.190  -9.6269   2.1668   0.1679
 NII  H15   H  HCH2  0   0.266   4.6428  -2.1135  -1.7766
 NII  H15A  H  HCH2  0   0.268   5.1191  -0.4315  -1.6956
 NII  H16   H  HCH2  0   0.242   5.4931  -0.6821   0.7823
 NII  H16A  H  HCH2  0   0.235   5.0865  -2.3901   0.6569
 NII  H17   H  HCH2  0   0.228   6.9105  -2.6366  -1.0845
 NII  H17A  H  HCH2  0   0.189   7.4220  -0.9909  -0.7302
 NII  H21   H  HCH3  0   0.190   9.6374  -2.1496  -0.1528
 NII  H21A  H  HCH3  0   0.232   9.5711  -3.3920   1.1052
 NII  H21B  H  HCH3  0   0.232   8.8332  -3.6950  -0.4678
 NII  H22   H  HCH3  0   0.237   7.0047  -1.1980   2.3242
 NII  H22A  H  HCH3  0   0.234   8.5595  -1.9482   2.6474
 NII  H22B  H  HCH3  0   0.190   8.4640  -0.5695   1.5416
 NII  H1    H  HCR6  0   0.297   0.3662  -3.5171  -0.3621
 NII  HN6   H  HNH1  0   0.416  -3.1289  -2.9622   0.3946
 NII  H25   H  HCH2  0   0.239  -1.4742  -4.7953  -0.9978
 NII  H25A  H  HCH2  0   0.239  -1.0511  -4.9097   0.7058
 NII  H26   H  HCH2  0   0.242  -3.4366  -5.2997   1.2880
 NII  H26A  H  HCH2  0   0.242  -3.8811  -5.1625  -0.4135
 NII  H27   H  HCH2  0   0.195  -2.4213  -7.0995  -0.9575
 NII  H27A  H  HCH2  0   0.195  -1.9580  -7.2339   0.7371
 NII  HO5   H  HOH1  0   0.455  -3.7459  -8.6109   0.2158

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
 NII  O6   C30   single    1.410  0.020  1.410
 NII  C30  C29   single    1.516  0.020  1.516
 NII  C29  C28   single    1.520  0.020  1.520
 NII  C28  N3    single    1.445  0.020  1.445
 NII  N3   C9    single    1.341  0.020  1.341
 NII  C9   C8    aromatic  1.422  0.020  1.422
 NII  C9   C10   aromatic  1.413  0.020  1.413
 NII  C8   C7    aromatic  1.366  0.020  1.366
 NII  C7   C14   single    1.476  0.020  1.476
 NII  C7   C4    aromatic  1.411  0.020  1.411
 NII  C14  O1    double    1.214  0.020  1.214
 NII  C14  N2    single    1.378  0.020  1.378
 NII  N2   C18   single    1.465  0.020  1.465
 NII  N2   C13   single    1.391  0.020  1.391
 NII  C18  C19   single    1.524  0.020  1.524
 NII  C19  C20   single    1.523  0.020  1.523
 NII  C20  N5    single    1.450  0.020  1.450
 NII  N5   C24   single    1.447  0.020  1.447
 NII  N5   C23   single    1.447  0.020  1.447
 NII  C13  O4    double    1.224  0.020  1.224
 NII  C13  C3    single    1.456  0.020  1.456
 NII  C10  C11   single    1.456  0.020  1.456
 NII  C10  C5    aromatic  1.410  0.020  1.410
 NII  C11  O2    double    1.224  0.020  1.224
 NII  C11  N1    single    1.391  0.020  1.391
 NII  N1   C15   single    1.465  0.020  1.465
 NII  N1   C12   single    1.378  0.020  1.378
 NII  C15  C16   single    1.524  0.020  1.524
 NII  C16  C17   single    1.523  0.020  1.523
 NII  C17  N4    single    1.450  0.020  1.450
 NII  N4   C21   single    1.447  0.020  1.447
 NII  N4   C22   single    1.447  0.020  1.447
 NII  C5   C6    aromatic  1.411  0.020  1.411
 NII  C5   C4    aromatic  1.403  0.020  1.403
 NII  C6   C12   single    1.476  0.020  1.476
 NII  C6   C1    aromatic  1.366  0.020  1.366
 NII  C12  O3    double    1.214  0.020  1.214
 NII  C4   C3    aromatic  1.410  0.020  1.410
 NII  C3   C2    aromatic  1.413  0.020  1.413
 NII  C2   C1    aromatic  1.422  0.020  1.422
 NII  C2   N6    single    1.341  0.020  1.341
 NII  N6   C25   single    1.445  0.020  1.445
 NII  C25  C26   single    1.520  0.020  1.520
 NII  C26  C27   single    1.516  0.020  1.516
 NII  C27  O5    single    1.410  0.020  1.410
 NII  O6   HO6   single    0.850  0.020  0.980
 NII  C30  H30   single    0.970  0.020  1.090
 NII  C30  H30A  single    0.970  0.020  1.090
 NII  C29  H29   single    0.970  0.020  1.090
 NII  C29  H29A  single    0.970  0.020  1.090
 NII  C28  H28   single    0.970  0.020  1.090
 NII  C28  H28A  single    0.970  0.020  1.090
 NII  N3   HN3   single    0.860  0.020  1.020
 NII  C8   H8    single    0.930  0.020  1.080
 NII  C18  H18   single    0.970  0.020  1.090
 NII  C18  H18A  single    0.970  0.020  1.090
 NII  C19  H19   single    0.970  0.020  1.090
 NII  C19  H19A  single    0.970  0.020  1.090
 NII  C20  H20   single    0.970  0.020  1.090
 NII  C20  H20A  single    0.970  0.020  1.090
 NII  C24  H24   single    0.970  0.020  1.090
 NII  C24  H24A  single    0.970  0.020  1.090
 NII  C24  H24B  single    0.970  0.020  1.090
 NII  C23  H23   single    0.970  0.020  1.090
 NII  C23  H23A  single    0.970  0.020  1.090
 NII  C23  H23B  single    0.970  0.020  1.090
 NII  C15  H15   single    0.970  0.020  1.090
 NII  C15  H15A  single    0.970  0.020  1.090
 NII  C16  H16   single    0.970  0.020  1.090
 NII  C16  H16A  single    0.970  0.020  1.090
 NII  C17  H17   single    0.970  0.020  1.090
 NII  C17  H17A  single    0.970  0.020  1.090
 NII  C21  H21   single    0.970  0.020  1.090
 NII  C21  H21A  single    0.970  0.020  1.090
 NII  C21  H21B  single    0.970  0.020  1.090
 NII  C22  H22   single    0.970  0.020  1.090
 NII  C22  H22A  single    0.970  0.020  1.090
 NII  C22  H22B  single    0.970  0.020  1.090
 NII  C1   H1    single    0.930  0.020  1.080
 NII  N6   HN6   single    0.860  0.020  1.020
 NII  C25  H25   single    0.970  0.020  1.090
 NII  C25  H25A  single    0.970  0.020  1.090
 NII  C26  H26   single    0.970  0.020  1.090
 NII  C26  H26A  single    0.970  0.020  1.090
 NII  C27  H27   single    0.970  0.020  1.090
 NII  C27  H27A  single    0.970  0.020  1.090
 NII  O5   HO5   single    0.850  0.020  0.980

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
 NII  HO6   O6   C30   108.13  3.000
 NII  H30A  C30  H30   106.71  3.000
 NII  H30A  C30  C29   109.32  3.000
 NII  H30   C30  C29   109.27  3.000
 NII  H30A  C30  O6    111.47  3.000
 NII  H30   C30  O6    111.44  3.000
 NII  C29   C30  O6    108.59  3.000
 NII  H29A  C29  H29   107.52  3.000
 NII  H29A  C29  C28   109.53  3.000
 NII  H29   C29  C28   109.43  3.000
 NII  H29A  C29  C30   109.55  3.000
 NII  H29   C29  C30   109.60  3.000
 NII  C28   C29  C30   111.14  3.000
 NII  H28A  C28  H28   106.82  3.000
 NII  H28A  C28  N3    110.32  3.000
 NII  H28   C28  N3    110.50  3.000
 NII  H28A  C28  C29   109.58  3.000
 NII  H28   C28  C29   109.70  3.000
 NII  N3    C28  C29   109.87  3.000
 NII  HN3   N3   C9    116.29  3.000
 NII  HN3   N3   C28   118.77  3.000
 NII  C9    N3   C28   124.95  3.000
 NII  C10   C9   C8    117.24  3.000
 NII  C10   C9   N3    123.50  3.000
 NII  C8    C9   N3    119.26  3.000
 NII  H8    C8   C7    118.51  3.000
 NII  H8    C8   C9    119.34  3.000
 NII  C7    C8   C9    122.15  3.000
 NII  C4    C7   C14   120.18  3.000
 NII  C4    C7   C8    121.44  3.000
 NII  C14   C7   C8    118.38  3.000
 NII  N2    C14  O1    121.17  3.000
 NII  N2    C14  C7    116.66  3.000
 NII  O1    C14  C7    122.16  3.000
 NII  C13   N2   C18   117.78  3.000
 NII  C13   N2   C14   124.77  3.000
 NII  C18   N2   C14   117.37  3.000
 NII  H18A  C18  H18   107.13  3.000
 NII  H18A  C18  C19   110.43  3.000
 NII  H18   C18  C19   110.68  3.000
 NII  H18A  C18  N2    107.77  3.000
 NII  H18   C18  N2    108.08  3.000
 NII  C19   C18  N2    112.55  3.000
 NII  H19A  C19  H19   107.39  3.000
 NII  H19A  C19  C20   111.03  3.000
 NII  H19   C19  C20   109.18  3.000
 NII  H19A  C19  C18   109.19  3.000
 NII  H19   C19  C18   109.86  3.000
 NII  C20   C19  C18   110.14  3.000
 NII  H20A  C20  H20   106.21  3.000
 NII  H20A  C20  N5    107.43  3.000
 NII  H20   C20  N5    111.58  3.000
 NII  H20A  C20  C19   108.41  3.000
 NII  H20   C20  C19   109.22  3.000
 NII  N5    C20  C19   113.65  3.000
 NII  C23   N5   C24   110.74  3.000
 NII  C23   N5   C20   110.63  3.000
 NII  C24   N5   C20   112.70  3.000
 NII  H24B  C24  H24A  107.29  3.000
 NII  H24B  C24  H24   107.79  3.000
 NII  H24A  C24  H24   107.63  3.000
 NII  H24B  C24  N5    111.06  3.000
 NII  H24A  C24  N5    109.68  3.000
 NII  H24   C24  N5    113.16  3.000
 NII  H23B  C23  H23A  107.60  3.000
 NII  H23B  C23  H23   107.67  3.000
 NII  H23A  C23  H23   107.87  3.000
 NII  H23B  C23  N5    113.38  3.000
 NII  H23A  C23  N5    110.03  3.000
 NII  H23   C23  N5    110.11  3.000
 NII  C3    C13  O4    122.86  3.000
 NII  C3    C13  N2    118.41  3.000
 NII  O4    C13  N2    118.74  3.000
 NII  C5    C10  C11   119.11  3.000
 NII  C5    C10  C9    119.92  3.000
 NII  C11   C10  C9    120.97  3.000
 NII  N1    C11  O2    118.74  3.000
 NII  N1    C11  C10   118.41  3.000
 NII  O2    C11  C10   122.86  3.000
 NII  C12   N1   C15   117.36  3.000
 NII  C12   N1   C11   124.77  3.000
 NII  C15   N1   C11   117.78  3.000
 NII  H15A  C15  H15   107.13  3.000
 NII  H15A  C15  C16   110.69  3.000
 NII  H15   C15  C16   110.43  3.000
 NII  H15A  C15  N1    108.08  3.000
 NII  H15   C15  N1    107.75  3.000
 NII  C16   C15  N1    112.56  3.000
 NII  H16A  C16  H16   107.38  3.000
 NII  H16A  C16  C17   109.18  3.000
 NII  H16   C16  C17   111.04  3.000
 NII  H16A  C16  C15   109.83  3.000
 NII  H16   C16  C15   109.20  3.000
 NII  C17   C16  C15   110.15  3.000
 NII  H17A  C17  H17   106.22  3.000
 NII  H17A  C17  N4    111.60  3.000
 NII  H17   C17  N4    107.43  3.000
 NII  H17A  C17  C16   109.22  3.000
 NII  H17   C17  C16   108.38  3.000
 NII  N4    C17  C16   113.66  3.000
 NII  C22   N4   C21   110.73  3.000
 NII  C22   N4   C17   112.71  3.000
 NII  C21   N4   C17   110.63  3.000
 NII  H21B  C21  H21A  107.87  3.000
 NII  H21B  C21  H21   107.67  3.000
 NII  H21A  C21  H21   107.59  3.000
 NII  H21B  C21  N4    110.12  3.000
 NII  H21A  C21  N4    110.04  3.000
 NII  H21   C21  N4    113.37  3.000
 NII  H22B  C22  H22A  107.62  3.000
 NII  H22B  C22  H22   107.80  3.000
 NII  H22A  C22  H22   107.29  3.000
 NII  H22B  C22  N4    113.14  3.000
 NII  H22A  C22  N4    109.68  3.000
 NII  H22   C22  N4    111.07  3.000
 NII  C4    C5   C6    117.24  3.000
 NII  C4    C5   C10   122.00  3.000
 NII  C6    C5   C10   120.75  3.000
 NII  C1    C6   C12   118.37  3.000
 NII  C1    C6   C5    121.45  3.000
 NII  C12   C6   C5    120.17  3.000
 NII  O3    C12  C6    122.16  3.000
 NII  O3    C12  N1    121.18  3.000
 NII  C6    C12  N1    116.66  3.000
 NII  C3    C4   C5    122.01  3.000
 NII  C3    C4   C7    120.75  3.000
 NII  C5    C4   C7    117.25  3.000
 NII  C2    C3   C4    119.91  3.000
 NII  C2    C3   C13   120.97  3.000
 NII  C4    C3   C13   119.12  3.000
 NII  N6    C2   C1    119.26  3.000
 NII  N6    C2   C3    123.50  3.000
 NII  C1    C2   C3    117.24  3.000
 NII  H1    C1   C2    119.35  3.000
 NII  H1    C1   C6    118.51  3.000
 NII  C2    C1   C6    122.14  3.000
 NII  HN6   N6   C25   118.75  3.000
 NII  HN6   N6   C2    116.29  3.000
 NII  C25   N6   C2    124.95  3.000
 NII  H25A  C25  H25   106.81  3.000
 NII  H25A  C25  C26   109.55  3.000
 NII  H25   C25  C26   109.71  3.000
 NII  H25A  C25  N6    110.31  3.000
 NII  H25   C25  N6    110.53  3.000
 NII  C26   C25  N6    109.87  3.000
 NII  H26A  C26  H26   107.50  3.000
 NII  H26A  C26  C27   109.55  3.000
 NII  H26   C26  C27   109.62  3.000
 NII  H26A  C26  C25   109.52  3.000
 NII  H26   C26  C25   109.42  3.000
 NII  C27   C26  C25   111.14  3.000
 NII  H27A  C27  H27   106.70  3.000
 NII  H27A  C27  O5    111.47  3.000
 NII  H27   C27  O5    111.45  3.000
 NII  H27A  C27  C26   109.32  3.000
 NII  H27   C27  C26   109.27  3.000
 NII  O5    C27  C26   108.59  3.000
 NII  HO5   O5   C27   108.15  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
 NII  CONST_01  C4   C7   C8   C9      0.00   0.0  0
 NII  CONST_02  C6   C5   C10  C9    180.00   0.0  0
 NII  CONST_03  C4   C5   C10  C9      0.00   0.0  0
 NII  CONST_04  C5   C10  C9   C8      0.00   0.0  0
 NII  CONST_05  C5   C4   C7   C8      0.00   0.0  0
 NII  CONST_06  C3   C4   C7   C8    180.00   0.0  0
 NII  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 NII  CONST_08  C10  C5   C4   C7      0.00   0.0  0
 NII  CONST_09  C6   C5   C4   C7    180.00   0.0  0
 NII  CONST_10  C2   C3   C4   C7    180.00   0.0  0
 NII  CONST_11  C1   C6   C5   C10   180.00   0.0  0
 NII  CONST_12  C3   C4   C5   C10   180.00   0.0  0
 NII  CONST_13  C2   C1   C6   C5      0.00   0.0  0
 NII  CONST_14  C2   C3   C4   C5      0.00   0.0  0
 NII  CONST_15  C3   C4   C5   C6      0.00   0.0  0
 NII  CONST_16  C3   C2   C1   C6      0.00   0.0  0
 NII  CONST_17  C1   C6   C5   C4      0.00   0.0  0
 NII  CONST_18  C1   C2   C3   C4      0.00   0.0  0
 NII  CONST_19  C13  N2   C14  C7      0.00   0.0  0
 NII  CONST_20  C12  N1   C11  C10     0.00   0.0  0
 NII  CONST_21  C7   C8   C9   N3    180.00   0.0  0
 NII  CONST_22  C11  C10  C9   N3      0.00   0.0  0
 NII  CONST_23  C5   C10  C9   N3    180.00   0.0  0
 NII  CONST_24  N6   C2   C3   C13     0.00   0.0  0
 NII  CONST_25  N6   C2   C1   C6    180.00   0.0  0
 NII  CONST_26  N6   C2   C3   C4    180.00   0.0  0
 NII  CONST_27  C18  N2   C14  C7    180.00   0.0  0
 NII  CONST_28  C13  N2   C14  O1    180.00   0.0  0
 NII  CONST_29  C15  N1   C11  C10   180.00   0.0  0
 NII  CONST_30  C12  N1   C11  O2    180.00   0.0  0
 NII  CONST_31  H8   C8   C7   C14     0.00   0.0  0
 NII  CONST_32  H1   C1   C6   C5    180.00   0.0  0
 NII  CONST_33  C8   C9   N3   C28     0.00   0.0  0
 NII  CONST_34  C10  C9   N3   C28   180.00   0.0  0
 NII  CONST_35  C25  N6   C2   C3    180.00   0.0  0
 NII  CONST_36  C25  N6   C2   C1      0.00   0.0  0
 NII  CONST_37  C18  N2   C14  O1      0.00   0.0  0
 NII  CONST_38  C15  N1   C11  O2      0.00   0.0  0
 NII  CONST_39  HN3  N3   C9   C8    180.00   0.0  0
 NII  CONST_40  HN6  N6   C2   C3      0.00   0.0  0
 NII  Var_01    C19  C18  N2   C14    86.95  30.0  3
 NII  Var_02    C16  C15  N1   C11    89.68  30.0  3
 NII  Var_03    C9   N3   C28  C29  -177.22  30.0  3
 NII  Var_04    C20  C19  C18  N2    178.72  30.0  3
 NII  Var_05    C17  C16  C15  N1   -178.48  30.0  3
 NII  Var_06    C26  C25  N6   C2    177.37  30.0  3
 NII  Var_07    C28  C29  C30  O6   -179.47  30.0  3
 NII  Var_08    N3   C28  C29  C30  -179.35  30.0  3
 NII  Var_09    N5   C20  C19  C18   168.68  30.0  3
 NII  Var_10    C24  N5   C20  C19    64.63  30.0  3
 NII  Var_11    N4   C17  C16  C15  -168.65  30.0  3
 NII  Var_12    C21  N4   C17  C16   170.73  30.0  3
 NII  Var_13    C27  C26  C25  N6    179.18  30.0  3
 NII  Var_14    O5   C27  C26  C25   179.31  30.0  3
 NII  Var_15    H24  C24  N5   C20    59.22  30.0  3
 NII  Var_16    H23  C23  N5   C20    58.10  30.0  3
 NII  Var_17    H21  C21  N4   C17    62.50  30.0  3
 NII  Var_18    H22  C22  N4   C17    62.08  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
 NII  plan-1  N3   0.020
 NII  plan-1  C9   0.020
 NII  plan-1  C8   0.020
 NII  plan-1  C7   0.020
 NII  plan-1  C14  0.020
 NII  plan-1  O1   0.020
 NII  plan-1  N2   0.020
 NII  plan-1  C18  0.020
 NII  plan-1  C13  0.020
 NII  plan-1  O4   0.020
 NII  plan-1  C10  0.020
 NII  plan-1  C11  0.020
 NII  plan-1  O2   0.020
 NII  plan-1  N1   0.020
 NII  plan-1  C15  0.020
 NII  plan-1  C5   0.020
 NII  plan-1  C6   0.020
 NII  plan-1  C12  0.020
 NII  plan-1  O3   0.020
 NII  plan-1  C4   0.020
 NII  plan-1  C3   0.020
 NII  plan-1  C2   0.020
 NII  plan-1  C1   0.020
 NII  plan-1  N6   0.020
 NII  plan-1  H8   0.020
 NII  plan-1  H1   0.020
 NII  plan-2  C28  0.020
 NII  plan-2  N3   0.020
 NII  plan-2  C9   0.020
 NII  plan-2  HN3  0.020
 NII  plan-3  C2   0.020
 NII  plan-3  N6   0.020
 NII  plan-3  C25  0.020
 NII  plan-3  HN6  0.020

