I82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C03 | sing | 1.38Å | 1.45Å | |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| N14 | N13 | sing | 1.29Å | 1.35Å | Aromatic |
| N14 | C04 | doub | 1.31Å | 1.35Å | Aromatic |
| N13 | C06 | sing | 1.36Å | 1.33Å | Aromatic |
| C04 | C03 | sing | 1.46Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.40Å | Aromatic |
| C03 | N17 | doub | 1.33Å | 1.33Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.45Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.52Å | |
| C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | N15 | sing | 1.34Å | 1.38Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C07 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N15 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N02 | H10 | sing | 0.97Å | 1.00Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N02 | C01 | 121.5° | 120.0° |
| N02 | C03 | C04 | 119.1° | 121.2° |
| N02 | C03 | N17 | 122.8° | 121.3° |
| C03 | N02 | H10 | 106.4° | 120.0° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.4° | 109.4° |
| N02 | C01 | H4 | 109.4° | 109.6° |
| C01 | N02 | H10 | 106.4° | 120.0° |
| N13 | N14 | C04 | 110.7° | 111.1° |
| N14 | N13 | C06 | 107.7° | 111.7° |
| N14 | N13 | H11 | 126.1° | 124.1° |
| N14 | C04 | C03 | 133.8° | 136.8° |
| N14 | C04 | C05 | 108.2° | 106.4° |
| N13 | C06 | C05 | 109.8° | 106.5° |
| N13 | C06 | C07 | 124.5° | 126.8° |
| C06 | N13 | H11 | 126.2° | 124.2° |
| C03 | C04 | C05 | 118.0° | 116.8° |
| C04 | C03 | N17 | 118.1° | 117.5° |
| C04 | C05 | C06 | 103.6° | 104.3° |
| C04 | C05 | N15 | 120.8° | 118.3° |
| C03 | N17 | C16 | 122.7° | 122.3° |
| C05 | C06 | C07 | 125.7° | 126.7° |
| C06 | C05 | N15 | 135.6° | 137.5° |
| C06 | C07 | C08 | 120.1° | 120.2° |
| C06 | C07 | C12 | 119.1° | 120.1° |
| C07 | C08 | C09 | 118.0° | 119.8° |
| C08 | C07 | C12 | 120.7° | 119.7° |
| C07 | C08 | H5 | 121.0° | 120.1° |
| C08 | C09 | C10 | 121.7° | 120.1° |
| C09 | C08 | H5 | 121.0° | 120.0° |
| C08 | C09 | H6 | 119.1° | 119.9° |
| C05 | N15 | C16 | 118.3° | 120.9° |
| N17 | C16 | N15 | 122.0° | 124.3° |
| N17 | C16 | H9 | 119.0° | 117.8° |
| C07 | C12 | C11 | 120.7° | 119.8° |
| C07 | C12 | H8 | 119.7° | 120.1° |
| C09 | C10 | C11 | 120.1° | 120.3° |
| C09 | C10 | H1 | 120.0° | 119.8° |
| C10 | C09 | H6 | 119.2° | 120.0° |
| N15 | C16 | H9 | 119.0° | 117.9° |
| C12 | C11 | C10 | 118.8° | 120.2° |
| C12 | C11 | H7 | 120.6° | 119.9° |
| C11 | C12 | H8 | 119.6° | 120.1° |
| C11 | C10 | H1 | 119.9° | 119.9° |
| C10 | C11 | H7 | 120.6° | 119.9° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | N02 | C01 | H10 | 121.7° | 179.9° |
| N02 | C03 | C04 | N14 | 0.1° | 0.3° |
| N02 | C03 | C04 | N17 | 178.6° | 179.7° |
| N02 | C03 | C04 | C05 | 179.9° | 179.7° |
| N02 | C03 | N17 | C16 | 179.4° | 179.7° |
| C03 | N02 | C01 | H2 | 180.0° | 180.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.1° |
| C03 | N02 | C01 | H4 | 60.0° | 59.9° |
| C01 | N02 | C03 | C04 | 142.7° | 179.8° |
| C01 | N02 | C03 | N17 | 38.7° | 0.1° |
| N02 | C01 | H2 | H3 | 120.0° | 119.9° |
| N02 | C01 | H2 | H4 | 120.0° | 120.1° |
| N02 | C01 | H3 | H4 | 120.0° | 120.1° |
| N14 | N13 | C06 | H11 | 180.0° | 179.9° |
| N13 | N14 | C04 | C03 | 178.4° | 180.0° |
| N13 | N14 | C04 | C05 | 1.8° | 0.0° |
| N14 | N13 | C06 | C05 | 2.3° | 0.0° |
| N14 | N13 | C06 | C07 | 179.1° | 180.0° |
| C04 | N14 | N13 | C06 | 2.6° | 0.0° |
| N14 | C04 | C03 | C05 | 179.8° | 180.0° |
| N14 | C04 | C03 | N17 | 178.5° | 179.9° |
| N14 | C04 | C05 | C06 | 0.4° | 0.0° |
| N14 | C04 | C05 | N15 | 179.4° | 179.9° |
| C04 | N14 | N13 | H11 | 177.4° | 179.9° |
| N13 | C06 | C05 | C04 | 1.2° | 0.0° |
| N13 | C06 | C05 | C07 | 178.6° | 180.0° |
| N13 | C06 | C07 | C08 | 134.9° | 134.5° |
| N13 | C06 | C05 | N15 | 177.6° | 179.9° |
| N13 | C06 | C07 | C12 | 43.8° | 44.9° |
| C03 | C04 | C05 | C06 | 179.8° | 180.0° |
| C03 | C04 | C05 | N15 | 0.7° | 0.1° |
| C04 | C03 | N17 | C16 | 2.0° | 0.0° |
| C04 | C03 | N02 | H10 | 21.0° | 0.4° |
| C05 | C04 | C03 | N17 | 1.3° | 0.0° |
| C04 | C05 | C06 | N15 | 178.8° | 179.9° |
| C04 | C05 | C06 | C07 | 179.7° | 180.0° |
| C04 | C05 | N15 | C16 | 2.1° | 0.1° |
| C03 | N17 | C16 | N15 | 0.7° | 0.0° |
| C03 | N17 | C16 | H9 | 179.3° | 180.0° |
| N17 | C03 | N02 | H10 | 160.4° | 180.0° |
| C05 | C06 | C07 | C08 | 46.7° | 45.5° |
| C05 | C06 | C07 | C12 | 134.6° | 135.0° |
| C06 | C05 | N15 | C16 | 179.3° | 180.0° |
| C05 | C06 | N13 | H11 | 177.7° | 179.9° |
| C06 | C07 | C08 | C12 | 178.7° | 179.5° |
| C06 | C07 | C08 | C09 | 179.2° | 179.8° |
| C07 | C06 | C05 | N15 | 0.9° | 0.1° |
| C06 | C07 | C12 | C11 | 179.5° | 180.0° |
| C06 | C07 | C08 | H5 | 0.8° | 0.0° |
| C06 | C07 | C12 | H8 | 0.5° | 0.5° |
| C07 | C06 | N13 | H11 | 0.9° | 0.1° |
| C07 | C08 | C09 | H5 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.4° | 0.5° |
| C08 | C07 | C12 | C11 | 0.8° | 0.5° |
| C07 | C08 | C09 | H6 | 179.6° | 179.5° |
| C08 | C07 | C12 | H8 | 179.2° | 180.0° |
| C09 | C08 | C07 | C12 | 0.5° | 0.8° |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 1.0° | 0.1° |
| C08 | C09 | C10 | H1 | 179.0° | 179.7° |
| C05 | N15 | C16 | N17 | 1.4° | 0.1° |
| C05 | N15 | C16 | H9 | 178.6° | 180.0° |
| N17 | C16 | N15 | H9 | 180.0° | 180.0° |
| C07 | C12 | C11 | H8 | 180.0° | 179.5° |
| C07 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C07 | C08 | H5 | 179.5° | 179.4° |
| C07 | C12 | C11 | H7 | 179.9° | 180.0° |
| C09 | C10 | C11 | C12 | 0.7° | 0.2° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | H5 | 179.6° | 179.7° |
| C09 | C10 | C11 | H7 | 179.3° | 179.7° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.3° | 180.0° |
| C11 | C10 | C09 | H6 | 179.0° | 180.0° |
| C10 | C11 | C12 | H8 | 179.8° | 179.5° |
| H1 | C10 | C09 | H6 | 1.0° | 0.2° |
| H1 | C10 | C11 | H7 | 0.7° | 0.1° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | N02 | H10 | 58.3° | 0.1° |
| H3 | C01 | N02 | H10 | 178.3° | 120.0° |
| H4 | C01 | N02 | H10 | 61.7° | 120.0° |
| H5 | C08 | C09 | H6 | 0.4° | 0.3° |
| H7 | C11 | C12 | H8 | 0.2° | 0.6° |
