Z30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.29Å | 1.33Å | Aromatic |
| N1 | C13 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | C6 | sing | 1.53Å | 1.59Å | |
| C6 | C7 | sing | 1.53Å | 1.61Å | |
| C6 | C11 | sing | 1.53Å | 1.59Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.56Å | |
| C7 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.50Å | 1.52Å | |
| C12 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.50Å | |
| C14 | N15 | sing | 1.35Å | 1.36Å | |
| C14 | O17 | doub | 1.21Å | 1.34Å | |
| N15 | N16 | sing | 1.37Å | 1.40Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| N16 | HN1A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C13 | 108.7° | 110.1° |
| N1 | N2 | C3 | 109.0° | 110.0° |
| N1 | N2 | HN2 | 125.5° | 125.0° |
| N1 | C13 | C12 | 107.9° | 106.7° |
| N1 | C13 | C14 | 123.2° | 126.7° |
| N2 | C3 | C4 | 126.3° | 128.9° |
| N2 | C3 | C12 | 109.2° | 107.3° |
| C3 | N2 | HN2 | 125.5° | 125.0° |
| C4 | C3 | C12 | 124.5° | 123.8° |
| C3 | C4 | C5 | 113.9° | 108.4° |
| C3 | C4 | H4 | 108.0° | 109.7° |
| C3 | C4 | H4A | 108.0° | 109.7° |
| C3 | C12 | C11 | 123.0° | 124.7° |
| C3 | C12 | C13 | 105.1° | 105.9° |
| C4 | C5 | C6 | 114.7° | 109.6° |
| C5 | C4 | H4 | 108.0° | 109.7° |
| C5 | C4 | H4A | 108.0° | 109.7° |
| C4 | C5 | H5 | 107.8° | 109.4° |
| C4 | C5 | H5A | 107.8° | 109.4° |
| C5 | C6 | C7 | 115.6° | 109.5° |
| C5 | C6 | C11 | 109.0° | 109.6° |
| C6 | C5 | H5 | 107.7° | 109.5° |
| C6 | C5 | H5A | 107.8° | 109.4° |
| C5 | C6 | H6 | 106.6° | 109.5° |
| C7 | C6 | C11 | 112.5° | 109.5° |
| C6 | C7 | C8 | 107.8° | 109.5° |
| C6 | C7 | C9 | 114.7° | 109.5° |
| C6 | C7 | C10 | 112.6° | 109.5° |
| C7 | C6 | H6 | 102.6° | 109.4° |
| C6 | C11 | C12 | 112.1° | 108.3° |
| C11 | C6 | H6 | 110.2° | 109.4° |
| C6 | C11 | H11 | 108.6° | 109.7° |
| C6 | C11 | H11A | 108.6° | 109.7° |
| C8 | C7 | C9 | 106.8° | 109.5° |
| C8 | C7 | C10 | 106.0° | 109.4° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| C9 | C7 | C10 | 108.4° | 109.5° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H9A | 109.4° | 109.5° |
| C7 | C9 | H9B | 109.5° | 109.5° |
| C7 | C10 | H10 | 109.5° | 109.5° |
| C7 | C10 | H10A | 109.5° | 109.5° |
| C7 | C10 | H10B | 109.5° | 109.4° |
| C11 | C12 | C13 | 131.9° | 129.4° |
| C12 | C11 | H11 | 108.6° | 109.7° |
| C12 | C11 | H11A | 108.6° | 109.7° |
| C12 | C13 | C14 | 128.9° | 126.7° |
| C13 | C14 | N15 | 119.7° | 120.0° |
| C13 | C14 | O17 | 121.1° | 120.0° |
| N15 | C14 | O17 | 119.1° | 120.0° |
| C14 | N15 | N16 | 118.6° | 120.0° |
| C14 | N15 | HN15 | 120.7° | 120.0° |
| N16 | N15 | HN15 | 120.7° | 120.0° |
| N15 | N16 | HN16 | 109.5° | 111.0° |
| N15 | N16 | HN1A | 109.4° | 111.0° |
| H4 | C4 | H4A | 110.9° | 109.7° |
| H5 | C5 | H5A | 111.1° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.4° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.4° | 109.5° |
| H11 | C11 | H11A | 110.3° | 109.7° |
| HN16 | N16 | HN1A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C3 | HN2 | 180.0° | 180.0° |
| N1 | N2 | C3 | C4 | 179.9° | 179.7° |
| N1 | N2 | C3 | C12 | 0.2° | 0.1° |
| N2 | N1 | C13 | C12 | 0.2° | 0.0° |
| N2 | N1 | C13 | C14 | 179.6° | 180.0° |
| C13 | N1 | N2 | C3 | 0.2° | 0.1° |
| N1 | C13 | C12 | C3 | 0.1° | 0.0° |
| N1 | C13 | C12 | C11 | 179.8° | 179.8° |
| N1 | C13 | C12 | C14 | 179.8° | 180.0° |
| N1 | C13 | C14 | N15 | 0.3° | 0.0° |
| N1 | C13 | C14 | O17 | 179.8° | 179.9° |
| C13 | N1 | N2 | HN2 | 179.8° | 179.9° |
| N2 | C3 | C4 | C12 | 179.7° | 179.8° |
| N2 | C3 | C4 | C5 | 177.3° | 163.2° |
| N2 | C3 | C12 | C11 | 180.0° | 179.8° |
| N2 | C3 | C12 | C13 | 0.1° | 0.1° |
| N2 | C3 | C4 | H4 | 62.7° | 77.0° |
| N2 | C3 | C4 | H4A | 57.3° | 43.5° |
| C3 | C4 | C5 | H4 | 120.0° | 119.7° |
| C3 | C4 | C5 | H4A | 120.0° | 119.7° |
| C3 | C4 | C5 | C6 | 30.5° | 50.0° |
| C4 | C3 | C12 | C11 | 0.3° | 0.3° |
| C4 | C3 | C12 | C13 | 179.8° | 179.8° |
| C4 | C3 | N2 | HN2 | 0.0° | 0.2° |
| C3 | C4 | H4 | H4A | 118.2° | 120.5° |
| C3 | C4 | C5 | H5 | 150.5° | 170.0° |
| C3 | C4 | C5 | H5A | 89.6° | 70.0° |
| C12 | C3 | C4 | C5 | 2.9° | 16.6° |
| C3 | C12 | C11 | C6 | 24.5° | 16.2° |
| C3 | C12 | C11 | C13 | 179.9° | 179.9° |
| C3 | C12 | C13 | C14 | 179.7° | 179.9° |
| C12 | C3 | N2 | HN2 | 179.8° | 179.9° |
| C12 | C3 | C4 | H4 | 117.0° | 103.1° |
| C12 | C3 | C4 | H4A | 122.9° | 136.3° |
| C3 | C12 | C11 | H11 | 144.5° | 135.9° |
| C3 | C12 | C11 | H11A | 95.5° | 103.5° |
| C4 | C5 | C6 | H5 | 120.0° | 120.1° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 179.1° | 169.9° |
| C4 | C5 | C6 | C11 | 53.1° | 70.0° |
| C5 | C4 | H4 | H4A | 118.2° | 120.6° |
| C4 | C5 | H5 | H5A | 117.9° | 119.9° |
| C4 | C5 | C6 | H6 | 65.8° | 50.0° |
| C5 | C6 | C7 | C11 | 126.1° | 120.1° |
| C5 | C6 | C7 | H6 | 115.6° | 119.9° |
| C5 | C6 | C11 | H6 | 116.6° | 120.0° |
| C5 | C6 | C7 | C8 | 115.6° | 60.0° |
| C5 | C6 | C7 | C9 | 125.6° | 180.0° |
| C5 | C6 | C7 | C10 | 1.0° | 59.9° |
| C5 | C6 | C11 | C12 | 48.7° | 49.4° |
| C6 | C5 | C4 | H4 | 89.5° | 69.7° |
| C6 | C5 | C4 | H4A | 150.4° | 169.7° |
| C6 | C5 | H5 | H5A | 117.8° | 119.9° |
| C5 | C6 | C11 | H11 | 168.7° | 169.2° |
| C5 | C6 | C11 | H11A | 71.4° | 70.2° |
| C7 | C6 | C11 | H6 | 113.8° | 119.9° |
| C6 | C7 | C8 | C9 | 123.7° | 120.0° |
| C6 | C7 | C8 | C10 | 120.8° | 120.0° |
| C6 | C7 | C9 | C10 | 126.8° | 120.1° |
| C7 | C6 | C11 | C12 | 178.2° | 169.5° |
| C7 | C6 | C5 | H5 | 59.1° | 49.8° |
| C7 | C6 | C5 | H5A | 60.9° | 70.1° |
| C6 | C7 | C8 | H8 | 180.0° | 59.9° |
| C6 | C7 | C8 | H8A | 60.0° | 180.0° |
| C6 | C7 | C8 | H8B | 60.0° | 60.0° |
| C6 | C7 | C9 | H9 | 180.0° | 60.1° |
| C6 | C7 | C9 | H9A | 60.0° | 180.0° |
| C6 | C7 | C9 | H9B | 60.0° | 60.0° |
| C6 | C7 | C10 | H10 | 180.0° | 59.9° |
| C6 | C7 | C10 | H10A | 60.0° | 180.0° |
| C6 | C7 | C10 | H10B | 60.0° | 60.0° |
| C7 | C6 | C11 | H11 | 61.8° | 70.8° |
| C7 | C6 | C11 | H11A | 58.2° | 49.8° |
| C11 | C6 | C7 | C8 | 118.3° | 60.1° |
| C11 | C6 | C7 | C9 | 0.5° | 59.9° |
| C11 | C6 | C7 | C10 | 125.1° | 180.0° |
| C6 | C11 | C12 | H11 | 120.0° | 119.8° |
| C6 | C11 | C12 | H11A | 120.0° | 119.7° |
| C6 | C11 | C12 | C13 | 155.6° | 163.7° |
| C11 | C6 | C5 | H5 | 173.1° | 169.9° |
| C11 | C6 | C5 | H5A | 66.9° | 50.0° |
| C6 | C11 | H11 | H11A | 119.0° | 120.5° |
| C8 | C7 | C9 | C10 | 113.8° | 119.9° |
| C8 | C7 | C6 | H6 | 0.0° | 180.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.1° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 120.0° | 120.0° |
| C8 | C7 | C9 | H9 | 60.6° | 179.9° |
| C8 | C7 | C9 | H9A | 179.4° | 60.0° |
| C8 | C7 | C9 | H9B | 59.4° | 60.0° |
| C8 | C7 | C10 | H10 | 62.3° | 60.1° |
| C8 | C7 | C10 | H10A | 57.7° | 60.0° |
| C8 | C7 | C10 | H10B | 177.7° | 180.0° |
| C9 | C7 | C6 | H6 | 118.8° | 60.0° |
| C9 | C7 | C8 | H8 | 56.3° | 60.1° |
| C9 | C7 | C8 | H8A | 63.8° | 60.0° |
| C9 | C7 | C8 | H8B | 176.3° | 180.0° |
| C7 | C9 | H9 | H9A | 120.0° | 120.0° |
| C7 | C9 | H9 | H9B | 120.0° | 120.0° |
| C7 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C7 | C10 | H10 | 52.0° | 180.0° |
| C9 | C7 | C10 | H10A | 172.1° | 60.0° |
| C9 | C7 | C10 | H10B | 68.0° | 60.0° |
| C10 | C7 | C6 | H6 | 116.6° | 60.0° |
| C10 | C7 | C8 | H8 | 59.2° | 180.0° |
| C10 | C7 | C8 | H8A | 179.2° | 60.0° |
| C10 | C7 | C8 | H8B | 60.8° | 60.0° |
| C10 | C7 | C9 | H9 | 53.2° | 60.0° |
| C10 | C7 | C9 | H9A | 66.8° | 60.0° |
| C10 | C7 | C9 | H9B | 173.2° | 179.9° |
| C7 | C10 | H10 | H10A | 120.0° | 120.0° |
| C7 | C10 | H10 | H10B | 120.0° | 119.9° |
| C7 | C10 | H10A | H10B | 120.0° | 119.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.2° |
| C12 | C11 | C6 | H6 | 68.0° | 70.6° |
| C12 | C11 | H11 | H11A | 118.9° | 120.6° |
| C12 | C13 | C14 | N15 | 180.0° | 179.9° |
| C12 | C13 | C14 | O17 | 0.0° | 0.0° |
| C13 | C12 | C11 | H11 | 35.6° | 43.9° |
| C13 | C12 | C11 | H11A | 84.3° | 76.6° |
| C13 | C14 | N15 | O17 | 179.9° | 179.9° |
| C13 | C14 | N15 | N16 | 161.1° | 180.0° |
| C13 | C14 | N15 | HN15 | 18.8° | 0.1° |
| C14 | N15 | N16 | HN15 | 180.0° | 180.0° |
| C14 | N15 | N16 | HN16 | 180.0° | 56.0° |
| C14 | N15 | N16 | HN1A | 60.0° | 180.0° |
| O17 | C14 | N15 | N16 | 18.8° | 0.0° |
| O17 | C14 | N15 | HN15 | 161.2° | 180.0° |
| N15 | N16 | HN16 | HN1A | 120.0° | 124.0° |
| H4 | C4 | C5 | H5 | 30.5° | 50.4° |
| H4 | C4 | C5 | H5A | 150.4° | 170.3° |
| H4A | C4 | C5 | H5 | 89.6° | 70.2° |
| H4A | C4 | C5 | H5A | 30.4° | 49.7° |
| H5 | C5 | C6 | H6 | 54.2° | 70.1° |
| H5A | C5 | C6 | H6 | 174.2° | 170.0° |
| H6 | C6 | C11 | H11 | 52.0° | 49.2° |
| H6 | C6 | C11 | H11A | 172.0° | 169.7° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| HN15 | N15 | N16 | HN16 | 0.0° | 124.0° |
| HN15 | N15 | N16 | HN1A | 120.0° | 0.0° |
