IVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.46Å | |
| N02 | C03 | sing | 1.38Å | 1.34Å | |
| C03 | N22 | doub | 1.33Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
| C04 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | N05 | sing | 1.36Å | 1.38Å | Aromatic |
| N05 | C06 | doub | 1.30Å | 1.34Å | Aromatic |
| C06 | N07 | sing | 1.36Å | 1.43Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.44Å | |
| N07 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.56Å | |
| C09 | N10 | sing | 1.35Å | 1.42Å | |
| C09 | O17 | doub | 1.21Å | 1.22Å | |
| N10 | C11 | sing | 1.40Å | 1.44Å | |
| C11 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.33Å | 1.36Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.36Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.74Å | |
| C20 | N22 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 124.8° | 120.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| C01 | N02 | H021 | 105.5° | 120.0° |
| N02 | C03 | N22 | 119.5° | 120.8° |
| N02 | C03 | C04 | 122.4° | 120.7° |
| C03 | N02 | H021 | 105.5° | 120.0° |
| N22 | C03 | C04 | 118.1° | 118.4° |
| C03 | N22 | C20 | 116.0° | 121.2° |
| C03 | C04 | C18 | 119.6° | 118.2° |
| C03 | C04 | N05 | 130.7° | 134.6° |
| C18 | C04 | N05 | 109.7° | 107.2° |
| C04 | C18 | N07 | 107.4° | 106.0° |
| C04 | C18 | N19 | 123.5° | 119.1° |
| C04 | N05 | C06 | 105.7° | 109.4° |
| N05 | C06 | N07 | 112.7° | 110.0° |
| N05 | C06 | H061 | 123.6° | 124.9° |
| C06 | N07 | C08 | 125.5° | 126.3° |
| C06 | N07 | C18 | 104.4° | 107.4° |
| N07 | C06 | H061 | 123.7° | 125.1° |
| C08 | N07 | C18 | 130.1° | 126.3° |
| N07 | C08 | C09 | 107.5° | 109.5° |
| N07 | C08 | H081 | 110.0° | 109.5° |
| N07 | C08 | H082 | 109.9° | 109.5° |
| N07 | C18 | N19 | 129.1° | 134.9° |
| C08 | C09 | N10 | 119.7° | 120.0° |
| C08 | C09 | O17 | 118.2° | 120.0° |
| C09 | C08 | H081 | 110.0° | 109.5° |
| C09 | C08 | H082 | 110.0° | 109.4° |
| N10 | C09 | O17 | 122.1° | 120.0° |
| C09 | N10 | C11 | 125.1° | 120.0° |
| C09 | N10 | H101 | 117.5° | 120.0° |
| N10 | C11 | C16 | 117.9° | 120.1° |
| N10 | C11 | C12 | 123.8° | 120.1° |
| C11 | N10 | H101 | 117.5° | 120.0° |
| C16 | C11 | C12 | 118.2° | 119.9° |
| C11 | C16 | C15 | 120.1° | 119.9° |
| C11 | C16 | H161 | 119.9° | 120.1° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H121 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H131 | 119.7° | 120.0° |
| C13 | C12 | H121 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.0° | 120.2° |
| C14 | C13 | H131 | 119.7° | 120.0° |
| C13 | C14 | H141 | 120.5° | 119.9° |
| C14 | C15 | C16 | 121.3° | 120.1° |
| C14 | C15 | H151 | 119.4° | 120.0° |
| C15 | C14 | H141 | 120.5° | 119.9° |
| C16 | C15 | H151 | 119.4° | 120.0° |
| C15 | C16 | H161 | 119.9° | 120.0° |
| C18 | N19 | C20 | 110.0° | 120.7° |
| N19 | C20 | CL21 | 113.7° | 118.8° |
| N19 | C20 | N22 | 132.8° | 122.4° |
| CL21 | C20 | N22 | 113.5° | 118.8° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 122.1° | 180.0° |
| C01 | N02 | C03 | N22 | 2.3° | 0.0° |
| C01 | N02 | C03 | C04 | 177.8° | 179.9° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C03 | N22 | C04 | 179.9° | 180.0° |
| N02 | C03 | C04 | C18 | 179.5° | 179.8° |
| N02 | C03 | C04 | N05 | 0.3° | 0.1° |
| N02 | C03 | N22 | C20 | 179.8° | 180.0° |
| C03 | N02 | C01 | H012 | 180.0° | 180.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| N22 | C03 | C04 | C18 | 0.3° | 0.2° |
| N22 | C03 | C04 | N05 | 179.8° | 179.9° |
| C03 | N22 | C20 | N19 | 0.7° | 0.3° |
| C03 | N22 | C20 | CL21 | 179.4° | 180.0° |
| N22 | C03 | N02 | H021 | 124.4° | 180.0° |
| C03 | C04 | C18 | N05 | 179.8° | 179.9° |
| C03 | C04 | N05 | C06 | 179.5° | 180.0° |
| C03 | C04 | C18 | N07 | 179.8° | 179.9° |
| C03 | C04 | C18 | N19 | 0.8° | 0.2° |
| C04 | C03 | N22 | C20 | 0.3° | 0.0° |
| C04 | C03 | N02 | H021 | 55.7° | 0.0° |
| C18 | C04 | N05 | C06 | 0.3° | 0.2° |
| C04 | C18 | N07 | C06 | 0.8° | 0.1° |
| C04 | C18 | N07 | C08 | 178.6° | 179.9° |
| C04 | C18 | N07 | N19 | 178.9° | 179.6° |
| C04 | C18 | N19 | C20 | 0.5° | 0.0° |
| C04 | N05 | C06 | N07 | 0.9° | 0.1° |
| N05 | C04 | C18 | N07 | 0.4° | 0.2° |
| N05 | C04 | C18 | N19 | 179.4° | 179.9° |
| C04 | N05 | C06 | H061 | 179.1° | 179.9° |
| N05 | C06 | N07 | H061 | 180.0° | 180.0° |
| N05 | C06 | N07 | C08 | 179.0° | 180.0° |
| N05 | C06 | N07 | C18 | 1.1° | 0.0° |
| C06 | N07 | C08 | C18 | 177.3° | 180.0° |
| C06 | N07 | C08 | C09 | 81.3° | 95.0° |
| C06 | N07 | C18 | N19 | 179.8° | 179.7° |
| C06 | N07 | C08 | H081 | 159.0° | 145.0° |
| C06 | N07 | C08 | H082 | 38.4° | 25.0° |
| N07 | C08 | C09 | H081 | 119.7° | 120.0° |
| N07 | C08 | C09 | H082 | 119.7° | 120.0° |
| N07 | C08 | C09 | N10 | 110.2° | 180.0° |
| N07 | C08 | C09 | O17 | 69.0° | 0.0° |
| C08 | N07 | C18 | N19 | 2.5° | 0.2° |
| C08 | N07 | C06 | H061 | 1.0° | 0.0° |
| N07 | C08 | H081 | H082 | 120.9° | 120.0° |
| C18 | N07 | C08 | C09 | 96.1° | 85.1° |
| N07 | C18 | N19 | C20 | 179.2° | 179.6° |
| C18 | N07 | C06 | H061 | 178.9° | 180.0° |
| C18 | N07 | C08 | H081 | 23.6° | 35.0° |
| C18 | N07 | C08 | H082 | 144.2° | 155.0° |
| C08 | C09 | N10 | O17 | 179.2° | 180.0° |
| C08 | C09 | N10 | C11 | 179.7° | 175.3° |
| C09 | C08 | H081 | H082 | 120.9° | 120.0° |
| C08 | C09 | N10 | H101 | 0.3° | 4.7° |
| C09 | N10 | C11 | H101 | 180.0° | 180.0° |
| C09 | N10 | C11 | C16 | 148.3° | 145.0° |
| C09 | N10 | C11 | C12 | 32.6° | 35.9° |
| N10 | C09 | C08 | H081 | 9.5° | 60.0° |
| N10 | C09 | C08 | H082 | 130.1° | 60.0° |
| O17 | C09 | N10 | C11 | 1.1° | 4.7° |
| O17 | C09 | C08 | H081 | 171.3° | 120.0° |
| O17 | C09 | C08 | H082 | 50.6° | 120.0° |
| O17 | C09 | N10 | H101 | 178.9° | 175.4° |
| N10 | C11 | C16 | C12 | 179.2° | 179.1° |
| N10 | C11 | C12 | C13 | 179.7° | 179.7° |
| N10 | C11 | C16 | C15 | 179.7° | 179.9° |
| N10 | C11 | C12 | H121 | 0.2° | 0.3° |
| N10 | C11 | C16 | H161 | 0.3° | 0.0° |
| C16 | C11 | C12 | C13 | 0.6° | 0.6° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C11 | C16 | C15 | H161 | 180.0° | 180.0° |
| C11 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C11 | C12 | H121 | 179.4° | 179.4° |
| C16 | C11 | N10 | H101 | 31.7° | 35.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C16 | C15 | 0.5° | 0.9° |
| C11 | C12 | C13 | H131 | 179.7° | 179.7° |
| C12 | C11 | C16 | H161 | 179.5° | 179.1° |
| C12 | C11 | N10 | H101 | 147.4° | 144.1° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | H141 | 179.9° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H151 | 179.8° | 179.5° |
| C14 | C13 | C12 | H121 | 179.7° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.4° |
| C15 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C15 | C16 | H161 | 179.9° | 179.4° |
| C16 | C15 | C14 | H141 | 179.8° | 180.0° |
| C18 | N19 | C20 | CL21 | 179.8° | 179.9° |
| C18 | N19 | C20 | N22 | 0.3° | 0.2° |
| N19 | C20 | CL21 | N22 | 179.9° | 179.7° |
| H131 | C13 | C12 | H121 | 0.3° | 0.3° |
| H131 | C13 | C14 | H141 | 0.1° | 0.1° |
| H151 | C15 | C14 | H141 | 0.2° | 0.6° |
| H151 | C15 | C16 | H161 | 0.1° | 0.0° |
| H012 | C01 | H013 | H011 | 119.9° | 119.9° |
| H012 | C01 | N02 | H021 | 57.9° | 0.0° |
| H013 | C01 | N02 | H021 | 62.1° | 120.0° |
| H011 | C01 | N02 | H021 | 177.9° | 120.0° |
