79H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N5 | sing | 1.47Å | 1.45Å | |
| C15 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| N4 | N6 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C16 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | C9 | trip | 1.14Å | 1.15Å | |
| C10 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C4 | sing | 1.47Å | 1.48Å | |
| C9 | C6 | sing | 1.43Å | 1.44Å | |
| N | C4 | doub | 1.31Å | 1.39Å | |
| N | C5 | sing | 1.34Å | 1.37Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.52Å | 1.42Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C8 | sing | 1.52Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| N2 | C8 | sing | 1.35Å | 1.42Å | |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | O | doub | 1.21Å | 1.24Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N5 | C15 | 110.4° | 111.0° |
| C14 | N5 | C13 | 111.1° | 111.0° |
| N5 | C14 | H20 | 109.5° | 109.5° |
| N5 | C14 | H21 | 109.5° | 109.5° |
| N5 | C14 | H22 | 109.4° | 109.5° |
| C15 | N5 | C13 | 112.6° | 111.0° |
| N5 | C15 | H17 | 109.5° | 109.5° |
| N5 | C15 | H18 | 109.5° | 109.5° |
| N5 | C15 | H19 | 109.5° | 109.5° |
| N5 | C13 | C12 | 111.6° | 109.5° |
| N5 | C13 | H14 | 108.9° | 109.4° |
| N5 | C13 | H15 | 108.9° | 109.5° |
| C13 | C12 | N4 | 111.8° | 109.5° |
| C13 | C12 | H12 | 108.9° | 109.4° |
| C13 | C12 | H13 | 108.9° | 109.5° |
| C12 | C13 | H14 | 108.9° | 109.5° |
| C12 | C13 | H15 | 109.0° | 109.5° |
| C12 | N4 | C11 | 127.9° | 125.7° |
| C12 | N4 | N6 | 120.4° | 125.7° |
| N4 | C12 | H12 | 108.9° | 109.5° |
| N4 | C12 | H13 | 108.9° | 109.5° |
| C11 | N4 | N6 | 111.7° | 108.6° |
| N4 | C11 | C10 | 107.1° | 107.3° |
| N4 | C11 | H11 | 126.4° | 126.3° |
| N4 | N6 | C16 | 104.9° | 109.0° |
| C11 | C10 | C16 | 104.3° | 107.1° |
| C11 | C10 | C4 | 130.4° | 126.4° |
| C10 | C11 | H11 | 126.5° | 126.3° |
| N6 | C16 | C10 | 111.9° | 108.1° |
| N6 | C16 | H1 | 124.0° | 126.0° |
| N3 | C9 | C6 | 177.7° | 179.9° |
| C16 | C10 | C4 | 125.2° | 126.5° |
| C10 | C16 | H1 | 124.0° | 126.0° |
| C10 | C4 | N | 108.0° | 121.0° |
| C10 | C4 | C3 | 131.5° | 120.9° |
| C9 | C6 | C5 | 126.7° | 126.4° |
| C9 | C6 | C7 | 128.3° | 126.5° |
| C4 | N | C5 | 119.5° | 123.2° |
| N | C4 | C3 | 120.5° | 118.1° |
| N | C5 | C6 | 133.1° | 129.9° |
| N | C5 | N2 | 120.6° | 123.6° |
| C | C1 | C3 | 113.5° | 109.5° |
| C | C1 | C2 | 112.8° | 109.5° |
| C | C1 | H4 | 105.2° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.4° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C4 | C3 | C1 | 119.1° | 108.2° |
| C4 | C3 | C8 | 121.0° | 116.3° |
| C4 | C3 | H3 | 90.2° | 107.9° |
| C6 | C5 | N2 | 106.3° | 106.5° |
| C5 | C6 | C7 | 104.8° | 107.1° |
| C5 | N2 | C8 | 124.8° | 121.2° |
| C5 | N2 | N1 | 111.9° | 108.4° |
| C6 | C7 | N1 | 112.8° | 108.7° |
| C6 | C7 | H2 | 123.6° | 125.7° |
| C1 | C3 | C8 | 120.0° | 108.1° |
| C3 | C1 | C2 | 113.7° | 109.4° |
| C1 | C3 | H3 | 90.2° | 107.9° |
| C3 | C1 | H4 | 105.4° | 109.5° |
| C3 | C8 | N2 | 113.6° | 117.5° |
| C3 | C8 | O | 125.2° | 121.2° |
| C8 | C3 | H3 | 90.2° | 108.1° |
| C2 | C1 | H4 | 105.1° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C8 | N2 | N1 | 123.3° | 130.4° |
| N2 | C8 | O | 121.2° | 121.3° |
| N2 | N1 | C7 | 104.2° | 109.4° |
| N1 | C7 | H2 | 123.6° | 125.6° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H7 | 109.4° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H17 | C15 | H19 | 109.4° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.4° |
| H20 | C14 | H21 | 109.5° | 109.4° |
| H20 | C14 | H22 | 109.5° | 109.4° |
| H21 | C14 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N5 | C15 | C13 | 124.8° | 123.9° |
| C14 | N5 | C13 | C12 | 100.4° | 170.0° |
| C14 | N5 | C13 | H14 | 139.3° | 70.0° |
| C14 | N5 | C13 | H15 | 19.9° | 50.0° |
| C14 | N5 | C15 | H17 | 180.0° | 63.9° |
| C14 | N5 | C15 | H18 | 60.0° | 56.1° |
| C14 | N5 | C15 | H19 | 60.0° | 176.0° |
| N5 | C14 | H20 | H21 | 120.0° | 120.0° |
| N5 | C14 | H20 | H22 | 120.0° | 120.0° |
| N5 | C14 | H21 | H22 | 120.0° | 120.0° |
| C15 | N5 | C13 | C12 | 135.1° | 66.0° |
| C15 | N5 | C13 | H14 | 14.8° | 53.9° |
| C15 | N5 | C13 | H15 | 104.5° | 173.9° |
| N5 | C15 | H17 | H18 | 120.0° | 120.0° |
| N5 | C15 | H17 | H19 | 120.0° | 120.0° |
| N5 | C15 | H18 | H19 | 120.0° | 120.0° |
| C15 | N5 | C14 | H20 | 180.0° | 176.1° |
| C15 | N5 | C14 | H21 | 60.0° | 56.1° |
| C15 | N5 | C14 | H22 | 60.0° | 63.9° |
| N5 | C13 | C12 | H14 | 120.3° | 120.0° |
| N5 | C13 | C12 | H15 | 120.3° | 120.0° |
| N5 | C13 | C12 | N4 | 33.4° | 179.9° |
| N5 | C13 | C12 | H12 | 153.7° | 60.0° |
| N5 | C13 | C12 | H13 | 86.9° | 59.9° |
| N5 | C13 | H14 | H15 | 119.0° | 120.0° |
| C13 | N5 | C15 | H17 | 55.2° | 60.0° |
| C13 | N5 | C15 | H18 | 175.2° | 180.0° |
| C13 | N5 | C15 | H19 | 64.8° | 60.0° |
| C13 | N5 | C14 | H20 | 54.3° | 60.0° |
| C13 | N5 | C14 | H21 | 65.7° | 179.9° |
| C13 | N5 | C14 | H22 | 174.3° | 60.0° |
| C13 | C12 | N4 | H12 | 120.3° | 120.0° |
| C13 | C12 | N4 | H13 | 120.3° | 120.0° |
| C13 | C12 | N4 | C11 | 76.9° | 125.0° |
| C13 | C12 | N4 | N6 | 103.4° | 55.0° |
| C13 | C12 | H12 | H13 | 119.0° | 120.0° |
| C12 | C13 | H14 | H15 | 119.0° | 120.1° |
| C12 | N4 | C11 | N6 | 179.7° | 180.0° |
| C12 | N4 | C11 | C10 | 179.9° | 180.0° |
| C12 | N4 | N6 | C16 | 179.7° | 179.8° |
| C12 | N4 | C11 | H11 | 0.1° | 0.1° |
| N4 | C12 | H12 | H13 | 119.0° | 120.0° |
| N4 | C12 | C13 | H14 | 86.9° | 60.0° |
| N4 | C12 | C13 | H15 | 153.7° | 60.0° |
| N4 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | N4 | N6 | C16 | 0.0° | 0.2° |
| N4 | C11 | C10 | C16 | 0.3° | 0.1° |
| N4 | C11 | C10 | C4 | 177.0° | 179.8° |
| C11 | N4 | C12 | H12 | 162.8° | 115.0° |
| C11 | N4 | C12 | H13 | 43.5° | 5.0° |
| N6 | N4 | C11 | C10 | 0.2° | 0.0° |
| N4 | N6 | C16 | C10 | 0.2° | 0.2° |
| N4 | N6 | C16 | H1 | 179.8° | 179.9° |
| N6 | N4 | C11 | H11 | 179.8° | 179.9° |
| N6 | N4 | C12 | H12 | 16.9° | 65.0° |
| N6 | N4 | C12 | H13 | 136.2° | 175.0° |
| C11 | C10 | C16 | N6 | 0.3° | 0.2° |
| C11 | C10 | C16 | C4 | 177.5° | 179.9° |
| C11 | C10 | C4 | N | 118.1° | 8.5° |
| C11 | C10 | C4 | C3 | 63.0° | 172.6° |
| C11 | C10 | C16 | H1 | 179.6° | 179.9° |
| N6 | C16 | C10 | H1 | 180.0° | 179.7° |
| N6 | C16 | C10 | C4 | 177.1° | 179.7° |
| N3 | C9 | C6 | C5 | 141.8° | 151.2° |
| N3 | C9 | C6 | C7 | 31.0° | 28.5° |
| C16 | C10 | C4 | N | 58.7° | 171.6° |
| C16 | C10 | C4 | C3 | 120.3° | 7.4° |
| C16 | C10 | C11 | H11 | 179.7° | 179.8° |
| C10 | C4 | N | C3 | 179.1° | 179.0° |
| C10 | C4 | N | C5 | 178.5° | 180.0° |
| C10 | C4 | C3 | C1 | 3.6° | 58.6° |
| C10 | C4 | C3 | C8 | 177.2° | 179.6° |
| C4 | C10 | C16 | H1 | 2.9° | 0.0° |
| C10 | C4 | C3 | H3 | 86.7° | 57.9° |
| C4 | C10 | C11 | H11 | 3.0° | 0.3° |
| C9 | C6 | C5 | N | 6.0° | 0.1° |
| C9 | C6 | C5 | C7 | 174.2° | 179.7° |
| C9 | C6 | C5 | N2 | 172.1° | 179.8° |
| C9 | C6 | C7 | N1 | 172.6° | 180.0° |
| C9 | C6 | C7 | H2 | 7.4° | 0.0° |
| C4 | N | C5 | C6 | 176.3° | 179.0° |
| C4 | N | C5 | N2 | 1.6° | 0.7° |
| N | C4 | C3 | C1 | 177.6° | 122.4° |
| N | C4 | C3 | C8 | 1.7° | 0.6° |
| N | C4 | C3 | H3 | 92.1° | 121.1° |
| C5 | N | C4 | C3 | 0.6° | 1.0° |
| N | C5 | C6 | N2 | 178.1° | 179.8° |
| N | C5 | C6 | C7 | 179.8° | 179.8° |
| N | C5 | N2 | C8 | 2.9° | 0.0° |
| N | C5 | N2 | N1 | 179.4° | 179.7° |
| C | C1 | C3 | C4 | 102.3° | 169.4° |
| C | C1 | C3 | C2 | 130.8° | 120.0° |
| C | C1 | C3 | H4 | 114.6° | 120.1° |
| C | C1 | C3 | C8 | 77.0° | 63.9° |
| C | C1 | C2 | H4 | 114.1° | 120.0° |
| C | C1 | C3 | H3 | 167.4° | 52.9° |
| C | C1 | C2 | H5 | 180.0° | 180.0° |
| C | C1 | C2 | H6 | 60.0° | 60.0° |
| C | C1 | C2 | H7 | 60.0° | 60.0° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C4 | C3 | C1 | C8 | 179.2° | 126.7° |
| C4 | C3 | C1 | H3 | 90.4° | 116.5° |
| C4 | C3 | C8 | H3 | 90.4° | 121.6° |
| C4 | C3 | C1 | C2 | 127.0° | 70.6° |
| C4 | C3 | C8 | N2 | 0.5° | 0.1° |
| C4 | C3 | C8 | O | 178.8° | 180.0° |
| C4 | C3 | C1 | H4 | 12.3° | 49.3° |
| C6 | C5 | N2 | C8 | 175.5° | 179.8° |
| C6 | C5 | N2 | N1 | 2.2° | 0.5° |
| C5 | C6 | C7 | N1 | 1.4° | 0.3° |
| C5 | C6 | C7 | H2 | 178.6° | 179.7° |
| N2 | C5 | C6 | C7 | 2.1° | 0.5° |
| C5 | N2 | C8 | C3 | 1.8° | 0.4° |
| C5 | N2 | C8 | N1 | 177.4° | 179.6° |
| C5 | N2 | N1 | C7 | 1.3° | 0.3° |
| C5 | N2 | C8 | O | 176.6° | 179.7° |
| C6 | C7 | N1 | N2 | 0.1° | 0.0° |
| C6 | C7 | N1 | H2 | 180.0° | 180.0° |
| C1 | C3 | C8 | H3 | 90.4° | 116.6° |
| C3 | C1 | C2 | H4 | 114.8° | 120.0° |
| C1 | C3 | C8 | N2 | 178.7° | 121.8° |
| C1 | C3 | C8 | O | 0.4° | 58.2° |
| C3 | C1 | C2 | H5 | 48.9° | 60.0° |
| C3 | C1 | C2 | H6 | 168.9° | 60.0° |
| C3 | C1 | C2 | H7 | 71.1° | 180.0° |
| C3 | C1 | C | H8 | 180.0° | 52.8° |
| C3 | C1 | C | H9 | 60.0° | 172.7° |
| C3 | C1 | C | H10 | 60.0° | 67.3° |
| C8 | C3 | C1 | C2 | 53.8° | 56.1° |
| C3 | C8 | N2 | O | 178.4° | 180.0° |
| C3 | C8 | N2 | N1 | 179.2° | 180.0° |
| C8 | C3 | C1 | H4 | 168.4° | 176.1° |
| C2 | C1 | C3 | H3 | 36.6° | 172.8° |
| C1 | C2 | H5 | H6 | 120.1° | 120.1° |
| C1 | C2 | H5 | H7 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | C | H8 | 48.8° | 172.7° |
| C2 | C1 | C | H9 | 168.8° | 67.3° |
| C2 | C1 | C | H10 | 71.3° | 52.7° |
| C8 | N2 | N1 | C7 | 176.4° | 180.0° |
| N2 | C8 | C3 | H3 | 90.9° | 121.6° |
| N1 | N2 | C8 | O | 0.8° | 0.0° |
| N2 | N1 | C7 | H2 | 179.9° | 180.0° |
| O | C8 | C3 | H3 | 90.7° | 58.4° |
| H3 | C3 | C1 | H4 | 78.0° | 67.2° |
| H4 | C1 | C2 | H5 | 65.9° | 60.0° |
| H4 | C1 | C2 | H6 | 54.1° | 180.0° |
| H4 | C1 | C2 | H7 | 174.1° | 60.0° |
| H4 | C1 | C | H8 | 65.2° | 67.3° |
| H4 | C1 | C | H9 | 54.8° | 52.6° |
| H4 | C1 | C | H10 | 174.7° | 172.7° |
| H5 | C2 | H6 | H7 | 119.9° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H12 | C12 | C13 | H14 | 33.4° | 180.0° |
| H12 | C12 | C13 | H15 | 85.9° | 60.0° |
| H13 | C12 | C13 | H14 | 152.7° | 60.0° |
| H13 | C12 | C13 | H15 | 33.4° | 180.0° |
| H17 | C15 | H18 | H19 | 119.9° | 120.0° |
| H20 | C14 | H21 | H22 | 120.0° | 120.0° |
