45O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C10 | sing | 1.38Å | 1.34Å | |
| C10 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | N5 | sing | 1.47Å | 1.45Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C8 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.35Å | |
| C9 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | N | sing | 1.47Å | 1.51Å | |
| N5 | C12 | sing | 1.47Å | 1.45Å | |
| C4 | N | sing | 1.47Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| N | C | sing | 1.47Å | 1.50Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C5 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C10 | N3 | 117.1° | 120.1° |
| N4 | C10 | N2 | 117.3° | 120.1° |
| C10 | N4 | H1 | 109.5° | 120.0° |
| C10 | N4 | H2 | 109.4° | 120.0° |
| N3 | C10 | N2 | 125.6° | 119.9° |
| C10 | N3 | C8 | 113.5° | 120.1° |
| C10 | N2 | C9 | 113.8° | 119.8° |
| N3 | C8 | C7 | 112.5° | 119.9° |
| N3 | C8 | N1 | 127.5° | 120.2° |
| N2 | C9 | N5 | 117.2° | 120.0° |
| N2 | C9 | N1 | 126.3° | 119.9° |
| C11 | N5 | C9 | 121.3° | 120.0° |
| C11 | N5 | C12 | 117.3° | 120.0° |
| N5 | C11 | H6 | 109.5° | 109.4° |
| N5 | C11 | H7 | 109.5° | 109.5° |
| N5 | C11 | H8 | 109.5° | 109.4° |
| C7 | C8 | N1 | 119.9° | 119.9° |
| C8 | C7 | N | 113.5° | 109.5° |
| C8 | C7 | H9 | 108.5° | 109.4° |
| C8 | C7 | H10 | 108.5° | 109.5° |
| C8 | N1 | C9 | 112.9° | 120.1° |
| N5 | C9 | N1 | 116.5° | 120.0° |
| C9 | N5 | C12 | 121.3° | 120.0° |
| C7 | N | C4 | 111.2° | 111.0° |
| C7 | N | C | 112.9° | 111.0° |
| N | C7 | H9 | 108.5° | 109.5° |
| N | C7 | H10 | 108.5° | 109.5° |
| N5 | C12 | H3 | 109.5° | 109.5° |
| N5 | C12 | H4 | 109.5° | 109.5° |
| N5 | C12 | H5 | 109.5° | 109.5° |
| N | C4 | C3 | 110.7° | 109.5° |
| C4 | N | C | 110.9° | 111.2° |
| N | C4 | H12 | 109.1° | 109.5° |
| N | C4 | H13 | 109.2° | 109.5° |
| C4 | C3 | C5 | 107.5° | 109.5° |
| C4 | C3 | C2 | 108.4° | 109.2° |
| C3 | C4 | H12 | 109.2° | 109.4° |
| C3 | C4 | H13 | 109.2° | 109.5° |
| C4 | C3 | H14 | 109.7° | 109.5° |
| N | C | C1 | 111.2° | 109.5° |
| N | C | H24 | 109.0° | 109.5° |
| N | C | H25 | 109.0° | 109.5° |
| C | C1 | C2 | 110.5° | 109.3° |
| C | C1 | C6 | 110.9° | 109.5° |
| C | C1 | H20 | 108.1° | 109.5° |
| C1 | C | H24 | 109.0° | 109.4° |
| C1 | C | H25 | 109.0° | 109.5° |
| C5 | C3 | C2 | 111.1° | 109.5° |
| C5 | C3 | H14 | 110.0° | 109.6° |
| C3 | C5 | H15 | 109.5° | 109.5° |
| C3 | C5 | H16 | 109.5° | 109.5° |
| C3 | C5 | H17 | 109.5° | 109.4° |
| C3 | C2 | C1 | 113.4° | 109.2° |
| C2 | C3 | H14 | 110.1° | 109.5° |
| C3 | C2 | H18 | 108.5° | 109.5° |
| C3 | C2 | H19 | 108.5° | 109.6° |
| C2 | C1 | C6 | 111.0° | 109.5° |
| C1 | C2 | H18 | 108.5° | 109.5° |
| C1 | C2 | H19 | 108.5° | 109.5° |
| C2 | C1 | H20 | 108.2° | 109.5° |
| C6 | C1 | H20 | 108.1° | 109.5° |
| C1 | C6 | H21 | 109.5° | 109.4° |
| C1 | C6 | H22 | 109.5° | 109.5° |
| C1 | C6 | H23 | 109.4° | 109.4° |
| H1 | N4 | H2 | 109.5° | 120.0° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H5 | 109.4° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H6 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.5° |
| H15 | C5 | H16 | 109.4° | 109.5° |
| H15 | C5 | H17 | 109.5° | 109.5° |
| H16 | C5 | H17 | 109.5° | 109.4° |
| H18 | C2 | H19 | 109.5° | 109.6° |
| H21 | C6 | H22 | 109.5° | 109.5° |
| H21 | C6 | H23 | 109.5° | 109.5° |
| H22 | C6 | H23 | 109.5° | 109.5° |
| H24 | C | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C10 | N3 | N2 | 178.6° | 179.7° |
| N4 | C10 | N3 | C8 | 179.5° | 179.8° |
| N4 | C10 | N2 | C9 | 178.8° | 180.0° |
| C10 | N4 | H1 | H2 | 120.0° | 179.6° |
| N3 | C10 | N2 | C9 | 0.2° | 0.3° |
| C10 | N3 | C8 | C7 | 179.5° | 180.0° |
| C10 | N3 | C8 | N1 | 1.6° | 0.5° |
| N3 | C10 | N4 | H1 | 0.0° | 0.0° |
| N3 | C10 | N4 | H2 | 120.0° | 179.7° |
| N2 | C10 | N3 | C8 | 1.8° | 0.6° |
| C10 | N2 | C9 | N5 | 175.0° | 180.0° |
| C10 | N2 | C9 | N1 | 5.2° | 0.1° |
| N2 | C10 | N4 | H1 | 178.7° | 179.6° |
| N2 | C10 | N4 | H2 | 58.7° | 0.0° |
| N3 | C8 | C7 | N1 | 179.0° | 179.5° |
| N3 | C8 | N1 | C9 | 6.0° | 0.3° |
| N3 | C8 | C7 | N | 168.9° | 90.0° |
| N3 | C8 | C7 | H9 | 70.5° | 150.0° |
| N3 | C8 | C7 | H10 | 48.3° | 30.0° |
| N2 | C9 | N5 | C11 | 0.4° | 180.0° |
| N2 | C9 | N1 | C8 | 7.9° | 0.1° |
| N2 | C9 | N5 | N1 | 179.8° | 179.9° |
| N2 | C9 | N5 | C12 | 179.9° | 0.0° |
| C11 | N5 | C9 | C12 | 179.7° | 180.0° |
| C11 | N5 | C9 | N1 | 179.9° | 0.0° |
| C11 | N5 | C12 | H3 | 180.0° | 90.0° |
| C11 | N5 | C12 | H4 | 60.0° | 30.0° |
| C11 | N5 | C12 | H5 | 60.0° | 150.0° |
| N5 | C11 | H6 | H7 | 120.0° | 120.0° |
| N5 | C11 | H6 | H8 | 120.0° | 119.9° |
| N5 | C11 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | N1 | C9 | 175.2° | 179.8° |
| C8 | C7 | N | H9 | 120.6° | 120.0° |
| C8 | C7 | N | H10 | 120.6° | 120.0° |
| C8 | C7 | N | C4 | 72.7° | 65.8° |
| C8 | C7 | N | C | 162.0° | 170.0° |
| C8 | C7 | H9 | H10 | 118.2° | 120.0° |
| C8 | N1 | C9 | N5 | 172.3° | 180.0° |
| N1 | C8 | C7 | N | 10.1° | 90.5° |
| N1 | C8 | C7 | H9 | 110.5° | 29.5° |
| N1 | C8 | C7 | H10 | 130.7° | 149.4° |
| C9 | N5 | C12 | H3 | 0.3° | 90.0° |
| C9 | N5 | C12 | H4 | 120.3° | 150.0° |
| C9 | N5 | C12 | H5 | 119.7° | 30.0° |
| C9 | N5 | C11 | H6 | 180.0° | 0.0° |
| C9 | N5 | C11 | H7 | 60.0° | 120.0° |
| C9 | N5 | C11 | H8 | 60.0° | 120.0° |
| N1 | C9 | N5 | C12 | 0.2° | 180.0° |
| C7 | N | C4 | C | 126.4° | 124.0° |
| C7 | N | C4 | C3 | 172.8° | 174.2° |
| C7 | N | C | C1 | 176.2° | 174.2° |
| N | C7 | H9 | H10 | 118.2° | 120.0° |
| C7 | N | C4 | H12 | 52.6° | 54.2° |
| C7 | N | C4 | H13 | 67.0° | 65.8° |
| C7 | N | C | H24 | 63.5° | 65.9° |
| C7 | N | C | H25 | 56.0° | 54.2° |
| N5 | C12 | H3 | H4 | 120.0° | 120.0° |
| N5 | C12 | H3 | H5 | 120.0° | 120.0° |
| N5 | C12 | H4 | H5 | 120.0° | 120.0° |
| C12 | N5 | C11 | H6 | 0.3° | 180.0° |
| C12 | N5 | C11 | H7 | 120.3° | 60.0° |
| C12 | N5 | C11 | H8 | 119.7° | 60.0° |
| N | C4 | C3 | H12 | 120.2° | 120.0° |
| N | C4 | C3 | H13 | 120.2° | 120.1° |
| C4 | N | C | C1 | 58.3° | 61.8° |
| N | C4 | C3 | C5 | 177.8° | 179.1° |
| N | C4 | C3 | C2 | 57.7° | 59.2° |
| C4 | N | C7 | H9 | 47.9° | 54.2° |
| C4 | N | C7 | H10 | 166.7° | 174.2° |
| N | C4 | H12 | H13 | 119.4° | 120.0° |
| N | C4 | C3 | H14 | 62.5° | 60.7° |
| C4 | N | C | H24 | 62.0° | 58.2° |
| C4 | N | C | H25 | 178.5° | 178.2° |
| C3 | C4 | N | C | 60.7° | 61.8° |
| C4 | C3 | C5 | C2 | 118.4° | 119.7° |
| C4 | C3 | C5 | H14 | 119.4° | 120.1° |
| C4 | C3 | C2 | H14 | 120.0° | 119.9° |
| C4 | C3 | C2 | C1 | 54.7° | 57.6° |
| C3 | C4 | H12 | H13 | 119.4° | 119.9° |
| C4 | C3 | C5 | H15 | 180.0° | 60.0° |
| C4 | C3 | C5 | H16 | 60.0° | 180.0° |
| C4 | C3 | C5 | H17 | 60.0° | 60.0° |
| C4 | C3 | C2 | H18 | 175.3° | 177.5° |
| C4 | C3 | C2 | H19 | 65.9° | 62.3° |
| N | C | C1 | H24 | 120.2° | 120.0° |
| N | C | C1 | H25 | 120.2° | 120.0° |
| N | C | C1 | C2 | 53.6° | 59.2° |
| N | C | C1 | C6 | 177.1° | 179.1° |
| C | N | C7 | H9 | 77.4° | 70.0° |
| C | N | C7 | H10 | 41.4° | 50.0° |
| C | N | C4 | H12 | 179.1° | 178.2° |
| C | N | C4 | H13 | 59.5° | 58.2° |
| N | C | C1 | H20 | 64.6° | 60.8° |
| N | C | H24 | H25 | 119.2° | 120.0° |
| C | C1 | C2 | C3 | 53.3° | 57.7° |
| C | C1 | C2 | C6 | 123.4° | 120.0° |
| C | C1 | C2 | H20 | 118.1° | 120.0° |
| C | C1 | C6 | H20 | 118.3° | 120.1° |
| C | C1 | C2 | H18 | 173.9° | 177.6° |
| C | C1 | C2 | H19 | 67.3° | 62.3° |
| C | C1 | C6 | H21 | 180.0° | 59.8° |
| C | C1 | C6 | H22 | 60.0° | 60.2° |
| C | C1 | C6 | H23 | 60.0° | 179.8° |
| C1 | C | H24 | H25 | 119.2° | 120.0° |
| C5 | C3 | C2 | H14 | 122.1° | 120.2° |
| C5 | C3 | C2 | C1 | 172.6° | 177.6° |
| C5 | C3 | C4 | H12 | 62.0° | 60.9° |
| C5 | C3 | C4 | H13 | 57.7° | 59.0° |
| C3 | C5 | H15 | H16 | 120.0° | 120.0° |
| C3 | C5 | H15 | H17 | 120.0° | 120.0° |
| C3 | C5 | H16 | H17 | 120.0° | 119.9° |
| C5 | C3 | C2 | H18 | 66.9° | 62.5° |
| C5 | C3 | C2 | H19 | 52.0° | 57.6° |
| C3 | C2 | C1 | H18 | 120.6° | 119.9° |
| C3 | C2 | C1 | H19 | 120.6° | 120.0° |
| C3 | C2 | C1 | C6 | 176.7° | 177.6° |
| C2 | C3 | C4 | H12 | 177.9° | 179.2° |
| C2 | C3 | C4 | H13 | 62.5° | 60.9° |
| C2 | C3 | C5 | H15 | 61.6° | 59.8° |
| C2 | C3 | C5 | H16 | 178.4° | 60.3° |
| C2 | C3 | C5 | H17 | 58.4° | 179.8° |
| C3 | C2 | H18 | H19 | 118.2° | 120.2° |
| C3 | C2 | C1 | H20 | 64.9° | 62.3° |
| C2 | C1 | C6 | H20 | 118.5° | 120.1° |
| C1 | C2 | C3 | H14 | 65.3° | 62.2° |
| C1 | C2 | H18 | H19 | 118.2° | 120.1° |
| C2 | C1 | C6 | H21 | 56.8° | 60.0° |
| C2 | C1 | C6 | H22 | 63.2° | 180.0° |
| C2 | C1 | C6 | H23 | 176.8° | 60.0° |
| C2 | C1 | C | H24 | 66.6° | 60.8° |
| C2 | C1 | C | H25 | 173.8° | 179.2° |
| C6 | C1 | C2 | H18 | 62.7° | 62.5° |
| C6 | C1 | C2 | H19 | 56.1° | 57.7° |
| C1 | C6 | H21 | H22 | 120.0° | 120.0° |
| C1 | C6 | H21 | H23 | 120.0° | 120.0° |
| C1 | C6 | H22 | H23 | 120.0° | 120.0° |
| C6 | C1 | C | H24 | 56.8° | 59.2° |
| C6 | C1 | C | H25 | 62.7° | 60.8° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C11 | H7 | H8 | 120.0° | 120.1° |
| H12 | C4 | C3 | H14 | 57.7° | 59.3° |
| H13 | C4 | C3 | H14 | 177.3° | 179.3° |
| H14 | C3 | C5 | H15 | 60.6° | 179.9° |
| H14 | C3 | C5 | H16 | 59.4° | 59.9° |
| H14 | C3 | C5 | H17 | 179.4° | 60.1° |
| H14 | C3 | C2 | H18 | 55.3° | 57.7° |
| H14 | C3 | C2 | H19 | 174.1° | 177.8° |
| H15 | C5 | H16 | H17 | 120.0° | 120.0° |
| H18 | C2 | C1 | H20 | 55.7° | 57.5° |
| H19 | C2 | C1 | H20 | 174.6° | 177.7° |
| H20 | C1 | C6 | H21 | 61.7° | 179.9° |
| H20 | C1 | C6 | H22 | 178.3° | 59.9° |
| H20 | C1 | C6 | H23 | 58.3° | 60.1° |
| H20 | C1 | C | H24 | 175.2° | 179.2° |
| H20 | C1 | C | H25 | 55.7° | 59.2° |
| H21 | C6 | H22 | H23 | 120.0° | 120.1° |
