487
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.38Å | 1.34Å | |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | N | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| N | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C5 | N3 | sing | 1.47Å | 1.45Å | |
| C4 | N3 | sing | 1.38Å | 1.35Å | |
| C4 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N3 | C6 | sing | 1.46Å | 1.46Å | |
| C1 | N5 | sing | 1.47Å | 1.48Å | |
| C7 | N5 | sing | 1.40Å | 1.47Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| N5 | C12 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | N2 | 117.6° | 120.1° |
| N1 | C3 | N | 117.0° | 120.0° |
| C3 | N1 | H7 | 109.5° | 120.0° |
| C3 | N1 | H8 | 109.5° | 120.0° |
| N2 | C3 | N | 125.4° | 119.9° |
| C3 | N2 | C4 | 113.8° | 119.8° |
| C3 | N | C2 | 114.6° | 120.1° |
| N2 | C4 | N3 | 117.3° | 120.0° |
| N2 | C4 | N4 | 125.5° | 120.0° |
| N | C2 | N4 | 125.6° | 120.1° |
| N | C2 | C1 | 117.5° | 119.9° |
| C | C1 | C2 | 108.4° | 109.5° |
| C | C1 | N5 | 112.4° | 109.5° |
| C | C1 | H21 | 107.3° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.5° | 109.5° |
| C1 | C | H24 | 109.5° | 109.5° |
| C5 | N3 | C4 | 121.4° | 120.0° |
| C5 | N3 | C6 | 117.4° | 120.0° |
| N3 | C5 | H1 | 109.5° | 109.5° |
| N3 | C5 | H2 | 109.5° | 109.5° |
| N3 | C5 | H3 | 109.5° | 109.4° |
| N3 | C4 | N4 | 117.2° | 120.0° |
| C4 | N3 | C6 | 121.2° | 120.0° |
| C4 | N4 | C2 | 115.1° | 120.1° |
| N4 | C2 | C1 | 117.0° | 120.0° |
| C2 | C1 | N5 | 113.4° | 109.5° |
| C2 | C1 | H21 | 107.4° | 109.5° |
| N3 | C6 | H4 | 109.5° | 109.5° |
| N3 | C6 | H5 | 109.4° | 109.5° |
| N3 | C6 | H6 | 109.5° | 109.5° |
| C1 | N5 | C7 | 114.2° | 111.0° |
| C1 | N5 | C12 | 115.2° | 111.0° |
| N5 | C1 | H21 | 107.8° | 109.5° |
| N5 | C7 | C8 | 114.7° | 111.8° |
| C7 | N5 | C12 | 111.9° | 114.8° |
| N5 | C7 | H9 | 108.2° | 109.1° |
| N5 | C7 | H10 | 108.1° | 109.0° |
| C7 | C8 | C9 | 115.7° | 109.0° |
| C8 | C7 | H9 | 108.1° | 109.0° |
| C8 | C7 | H10 | 108.2° | 109.0° |
| C7 | C8 | H11 | 107.9° | 109.5° |
| C7 | C8 | H12 | 107.9° | 109.6° |
| N5 | C12 | C11 | 117.8° | 108.0° |
| N5 | C12 | H19 | 107.4° | 109.7° |
| N5 | C12 | H20 | 107.4° | 109.8° |
| C8 | C9 | C10 | 116.2° | 112.7° |
| C9 | C8 | H11 | 107.9° | 109.5° |
| C9 | C8 | H12 | 107.9° | 109.6° |
| C8 | C9 | H13 | 107.8° | 108.8° |
| C8 | C9 | H14 | 107.8° | 108.9° |
| C12 | C11 | C10 | 116.2° | 111.6° |
| C12 | C11 | H17 | 107.8° | 109.1° |
| C12 | C11 | H18 | 107.8° | 108.9° |
| C11 | C12 | H19 | 107.3° | 109.8° |
| C11 | C12 | H20 | 107.3° | 109.8° |
| C9 | C10 | C11 | 117.7° | 111.9° |
| C10 | C9 | H13 | 107.8° | 108.8° |
| C10 | C9 | H14 | 107.8° | 108.9° |
| C9 | C10 | H15 | 107.4° | 109.0° |
| C9 | C10 | H16 | 107.3° | 109.0° |
| C11 | C10 | H15 | 107.4° | 108.9° |
| C11 | C10 | H16 | 107.4° | 109.0° |
| C10 | C11 | H17 | 107.8° | 109.1° |
| C10 | C11 | H18 | 107.8° | 109.1° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.4° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H4 | C6 | H6 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | N1 | H8 | 109.5° | 120.0° |
| H9 | C7 | H10 | 109.4° | 108.9° |
| H11 | C8 | H12 | 109.5° | 109.6° |
| H13 | C9 | H14 | 109.4° | 108.7° |
| H15 | C10 | H16 | 109.5° | 108.9° |
| H17 | C11 | H18 | 109.5° | 109.1° |
| H19 | C12 | H20 | 109.5° | 109.8° |
| H22 | C | H23 | 109.5° | 109.4° |
| H22 | C | H24 | 109.4° | 109.5° |
| H23 | C | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | N2 | N | 179.5° | 179.9° |
| N1 | C3 | N2 | C4 | 179.5° | 179.9° |
| N1 | C3 | N | C2 | 179.5° | 179.7° |
| C3 | N1 | H7 | H8 | 120.0° | 179.9° |
| N2 | C3 | N | C2 | 0.9° | 0.2° |
| C3 | N2 | C4 | N3 | 179.6° | 180.0° |
| C3 | N2 | C4 | N4 | 1.2° | 0.3° |
| N2 | C3 | N1 | H7 | 0.0° | 0.1° |
| N2 | C3 | N1 | H8 | 120.0° | 180.0° |
| N | C3 | N2 | C4 | 0.0° | 0.0° |
| C3 | N | C2 | N4 | 0.9° | 0.2° |
| C3 | N | C2 | C1 | 178.0° | 180.0° |
| N | C3 | N1 | H7 | 179.6° | 180.0° |
| N | C3 | N1 | H8 | 60.4° | 0.1° |
| N2 | C4 | N3 | C5 | 2.3° | 179.8° |
| N2 | C4 | N3 | N4 | 179.3° | 179.8° |
| N2 | C4 | N4 | C2 | 1.2° | 0.3° |
| N2 | C4 | N3 | C6 | 177.0° | 0.3° |
| N | C2 | C1 | C | 50.0° | 75.0° |
| N | C2 | N4 | C4 | 0.1° | 0.0° |
| N | C2 | N4 | C1 | 178.9° | 179.8° |
| N | C2 | C1 | N5 | 175.4° | 45.0° |
| N | C2 | C1 | H21 | 65.6° | 165.0° |
| C | C1 | C2 | N4 | 131.1° | 104.8° |
| C | C1 | C2 | N5 | 125.5° | 120.0° |
| C | C1 | C2 | H21 | 115.6° | 120.0° |
| C | C1 | N5 | H21 | 118.0° | 120.0° |
| C | C1 | N5 | C7 | 51.2° | 60.0° |
| C | C1 | N5 | C12 | 80.4° | 171.1° |
| C1 | C | H22 | H23 | 120.0° | 120.0° |
| C1 | C | H22 | H24 | 120.0° | 120.0° |
| C1 | C | H23 | H24 | 120.0° | 120.1° |
| C5 | N3 | C4 | C6 | 179.2° | 180.0° |
| C5 | N3 | C4 | N4 | 177.0° | 0.0° |
| N3 | C5 | H1 | H2 | 120.0° | 120.1° |
| N3 | C5 | H1 | H3 | 120.0° | 119.9° |
| N3 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | N3 | C6 | H4 | 180.0° | 90.0° |
| C5 | N3 | C6 | H5 | 60.0° | 29.9° |
| C5 | N3 | C6 | H6 | 60.0° | 149.9° |
| N3 | C4 | N4 | C2 | 179.5° | 180.0° |
| C4 | N3 | C5 | H1 | 180.0° | 0.0° |
| C4 | N3 | C5 | H2 | 60.0° | 120.0° |
| C4 | N3 | C5 | H3 | 60.0° | 120.0° |
| C4 | N3 | C6 | H4 | 0.7° | 90.0° |
| C4 | N3 | C6 | H5 | 120.7° | 150.0° |
| C4 | N3 | C6 | H6 | 119.3° | 30.0° |
| C4 | N4 | C2 | C1 | 179.0° | 179.8° |
| N4 | C4 | N3 | C6 | 3.7° | 180.0° |
| N4 | C2 | C1 | N5 | 5.6° | 135.2° |
| N4 | C2 | C1 | H21 | 113.4° | 15.2° |
| C2 | C1 | N5 | H21 | 118.7° | 120.0° |
| C2 | C1 | N5 | C7 | 72.1° | 180.0° |
| C2 | C1 | N5 | C12 | 156.2° | 51.1° |
| C2 | C1 | C | H22 | 180.0° | 60.0° |
| C2 | C1 | C | H23 | 60.0° | 179.9° |
| C2 | C1 | C | H24 | 60.0° | 60.0° |
| C6 | N3 | C5 | H1 | 0.7° | 180.0° |
| C6 | N3 | C5 | H2 | 120.8° | 59.9° |
| C6 | N3 | C5 | H3 | 119.3° | 60.1° |
| N3 | C6 | H4 | H5 | 120.0° | 120.0° |
| N3 | C6 | H4 | H6 | 120.0° | 120.0° |
| N3 | C6 | H5 | H6 | 120.0° | 120.0° |
| C1 | N5 | C7 | C12 | 133.2° | 126.9° |
| C1 | N5 | C7 | C8 | 148.8° | 170.8° |
| C1 | N5 | C12 | C11 | 170.5° | 150.3° |
| C1 | N5 | C7 | H9 | 28.0° | 68.5° |
| C1 | N5 | C7 | H10 | 90.5° | 50.3° |
| C1 | N5 | C12 | H19 | 68.3° | 30.7° |
| C1 | N5 | C12 | H20 | 49.3° | 90.1° |
| N5 | C1 | C | H22 | 54.0° | 180.0° |
| N5 | C1 | C | H23 | 66.1° | 60.0° |
| N5 | C1 | C | H24 | 174.0° | 60.0° |
| N5 | C7 | C8 | H9 | 120.8° | 120.6° |
| N5 | C7 | C8 | H10 | 120.8° | 120.6° |
| N5 | C7 | C8 | C9 | 88.5° | 77.4° |
| C7 | N5 | C12 | C11 | 56.8° | 82.8° |
| N5 | C7 | H9 | H10 | 117.6° | 118.9° |
| N5 | C7 | C8 | H11 | 32.4° | 42.5° |
| N5 | C7 | C8 | H12 | 150.6° | 162.7° |
| C7 | N5 | C12 | H19 | 64.4° | 157.5° |
| C7 | N5 | C12 | H20 | 178.0° | 36.8° |
| C7 | N5 | C1 | H21 | 169.2° | 60.0° |
| C8 | C7 | N5 | C12 | 78.0° | 62.3° |
| C7 | C8 | C9 | H11 | 120.9° | 119.8° |
| C7 | C8 | C9 | H12 | 120.9° | 119.9° |
| C7 | C8 | C9 | C10 | 34.4° | 93.0° |
| C8 | C7 | H9 | H10 | 117.6° | 118.8° |
| C7 | C8 | H11 | H12 | 117.1° | 120.2° |
| C7 | C8 | C9 | H13 | 155.4° | 146.2° |
| C7 | C8 | C9 | H14 | 86.6° | 27.9° |
| N5 | C12 | C11 | H19 | 121.2° | 119.6° |
| N5 | C12 | C11 | H20 | 121.2° | 119.6° |
| N5 | C12 | C11 | C10 | 67.9° | 95.1° |
| C12 | N5 | C7 | H9 | 161.2° | 58.3° |
| C12 | N5 | C7 | H10 | 42.7° | 177.2° |
| N5 | C12 | C11 | H17 | 171.1° | 25.5° |
| N5 | C12 | C11 | H18 | 53.1° | 144.5° |
| N5 | C12 | H19 | H20 | 116.2° | 120.7° |
| C12 | N5 | C1 | H21 | 37.6° | 68.9° |
| C8 | C9 | C10 | H13 | 121.0° | 120.8° |
| C8 | C9 | C10 | H14 | 121.0° | 120.9° |
| C8 | C9 | C10 | C11 | 36.9° | 41.5° |
| C9 | C8 | C7 | H9 | 150.7° | 43.3° |
| C9 | C8 | C7 | H10 | 32.3° | 162.1° |
| C9 | C8 | H11 | H12 | 117.2° | 120.3° |
| C8 | C9 | H13 | H14 | 116.9° | 118.4° |
| C8 | C9 | C10 | H15 | 158.1° | 79.1° |
| C8 | C9 | C10 | H16 | 84.2° | 162.2° |
| C12 | C11 | C10 | C9 | 78.9° | 41.0° |
| C12 | C11 | C10 | H17 | 121.0° | 120.6° |
| C12 | C11 | C10 | H18 | 121.0° | 120.4° |
| C12 | C11 | C10 | H15 | 160.0° | 161.6° |
| C12 | C11 | C10 | H16 | 42.3° | 79.7° |
| C12 | C11 | H17 | H18 | 116.9° | 118.8° |
| C11 | C12 | H19 | H20 | 116.2° | 120.8° |
| C9 | C10 | C11 | H15 | 121.2° | 120.6° |
| C9 | C10 | C11 | H16 | 121.2° | 120.7° |
| C10 | C9 | C8 | H11 | 86.5° | 26.8° |
| C10 | C9 | C8 | H12 | 155.3° | 147.1° |
| C10 | C9 | H13 | H14 | 117.0° | 118.4° |
| C9 | C10 | H15 | H16 | 116.2° | 118.8° |
| C9 | C10 | C11 | H17 | 160.2° | 79.6° |
| C9 | C10 | C11 | H18 | 42.1° | 161.4° |
| C11 | C10 | C9 | H13 | 84.0° | 162.3° |
| C11 | C10 | C9 | H14 | 157.9° | 79.4° |
| C11 | C10 | H15 | H16 | 116.3° | 118.8° |
| C10 | C11 | H17 | H18 | 117.0° | 119.0° |
| C10 | C11 | C12 | H19 | 53.3° | 145.3° |
| C10 | C11 | C12 | H20 | 170.9° | 24.5° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H9 | C7 | C8 | H11 | 88.4° | 163.1° |
| H9 | C7 | C8 | H12 | 29.8° | 76.6° |
| H10 | C7 | C8 | H11 | 153.2° | 78.1° |
| H10 | C7 | C8 | H12 | 88.6° | 42.1° |
| H11 | C8 | C9 | H13 | 34.5° | 94.0° |
| H11 | C8 | C9 | H14 | 152.5° | 147.7° |
| H12 | C8 | C9 | H13 | 83.7° | 26.3° |
| H12 | C8 | C9 | H14 | 34.3° | 92.0° |
| H13 | C9 | C10 | H15 | 37.2° | 41.7° |
| H13 | C9 | C10 | H16 | 154.8° | 77.0° |
| H14 | C9 | C10 | H15 | 80.9° | 160.1° |
| H14 | C9 | C10 | H16 | 36.8° | 41.3° |
| H15 | C10 | C11 | H17 | 39.0° | 41.0° |
| H15 | C10 | C11 | H18 | 79.1° | 78.0° |
| H16 | C10 | C11 | H17 | 78.7° | 159.7° |
| H16 | C10 | C11 | H18 | 163.3° | 40.7° |
| H17 | C11 | C12 | H19 | 67.7° | 94.1° |
| H17 | C11 | C12 | H20 | 49.9° | 145.1° |
| H18 | C11 | C12 | H19 | 174.3° | 24.8° |
| H18 | C11 | C12 | H20 | 68.1° | 95.9° |
| H21 | C1 | C | H22 | 64.4° | 60.0° |
| H21 | C1 | C | H23 | 175.6° | 59.9° |
| H21 | C1 | C | H24 | 55.6° | 180.0° |
| H22 | C | H23 | H24 | 120.0° | 120.0° |
