H72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | N4 | sing | 1.46Å | 1.45Å | |
| C16 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | C10 | sing | 1.38Å | 1.35Å | |
| C2 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| N6 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| N6 | C17 | sing | 1.34Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C17 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N4 | 113.0° | 109.5° |
| C11 | C12 | C16 | 121.7° | 120.4° |
| C11 | C12 | C13 | 121.3° | 120.4° |
| C12 | C11 | H3 | 108.6° | 109.5° |
| C12 | C11 | H4 | 108.6° | 109.4° |
| C11 | N4 | C10 | 125.1° | 120.0° |
| N4 | C11 | H3 | 108.6° | 109.5° |
| N4 | C11 | H4 | 108.6° | 109.5° |
| C11 | N4 | H12 | 105.4° | 120.0° |
| C12 | C16 | N5 | 124.1° | 120.7° |
| C16 | C12 | C13 | 116.9° | 119.2° |
| C12 | C16 | H14 | 117.9° | 119.6° |
| C16 | N5 | C15 | 117.1° | 121.7° |
| N5 | C16 | H14 | 118.0° | 119.6° |
| O1 | C1 | N1 | 121.6° | 120.0° |
| O1 | C1 | C2 | 119.3° | 120.0° |
| N1 | C1 | C2 | 118.9° | 120.0° |
| C1 | N1 | H9 | 120.0° | 120.1° |
| C1 | N1 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | C19 | 121.1° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | C19 | 118.4° | 120.0° |
| C2 | C3 | H11 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C4 | C3 | H11 | 119.5° | 120.1° |
| C12 | C13 | C14 | 120.0° | 118.4° |
| C12 | C13 | H8 | 120.0° | 120.8° |
| N4 | C10 | N6 | 120.1° | 120.0° |
| N4 | C10 | C9 | 117.8° | 120.0° |
| C10 | N4 | H12 | 105.4° | 120.0° |
| C2 | C19 | C18 | 120.6° | 119.9° |
| C2 | C19 | H16 | 119.7° | 120.0° |
| N5 | C15 | C14 | 123.2° | 120.8° |
| N5 | C15 | H13 | 118.4° | 119.6° |
| C4 | C5 | C18 | 117.5° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C10 | N6 | C17 | 117.8° | 120.7° |
| N6 | C10 | C9 | 122.1° | 120.0° |
| N6 | C17 | C6 | 133.9° | 132.4° |
| N6 | C17 | N3 | 121.1° | 120.8° |
| C19 | C18 | C5 | 121.4° | 120.1° |
| C19 | C18 | H15 | 119.3° | 120.0° |
| C18 | C19 | H16 | 119.7° | 120.0° |
| C10 | C9 | C8 | 119.8° | 119.3° |
| C10 | C9 | H7 | 120.1° | 120.4° |
| C18 | C5 | C6 | 119.9° | 120.0° |
| C5 | C18 | H15 | 119.3° | 120.0° |
| C5 | C6 | C17 | 125.6° | 126.5° |
| C5 | C6 | C7 | 126.7° | 126.5° |
| C6 | C17 | N3 | 104.9° | 106.8° |
| C17 | C6 | C7 | 106.7° | 107.1° |
| C17 | N3 | C8 | 121.4° | 119.8° |
| C17 | N3 | N2 | 111.4° | 108.0° |
| C6 | C7 | N2 | 111.1° | 108.8° |
| C6 | C7 | H5 | 124.4° | 125.5° |
| C9 | C8 | N3 | 117.8° | 119.3° |
| C9 | C8 | H6 | 121.1° | 120.4° |
| C8 | C9 | H7 | 120.1° | 120.3° |
| C13 | C14 | C15 | 118.6° | 119.2° |
| C13 | C14 | H2 | 120.7° | 120.4° |
| C14 | C13 | H8 | 120.0° | 120.8° |
| C15 | C14 | H2 | 120.7° | 120.4° |
| C14 | C15 | H13 | 118.4° | 119.6° |
| C8 | N3 | N2 | 127.3° | 132.2° |
| N3 | C8 | H6 | 121.1° | 120.3° |
| N3 | N2 | C7 | 105.8° | 109.4° |
| N2 | C7 | H5 | 124.4° | 125.6° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H9 | N1 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N4 | H3 | 120.5° | 120.1° |
| C12 | C11 | N4 | H4 | 120.5° | 120.0° |
| C11 | C12 | C16 | C13 | 178.5° | 180.0° |
| C11 | C12 | C16 | N5 | 178.7° | 179.7° |
| C12 | C11 | N4 | C10 | 63.5° | 180.0° |
| C11 | C12 | C13 | C14 | 179.1° | 180.0° |
| C12 | C11 | H3 | H4 | 118.4° | 120.0° |
| C11 | C12 | C13 | H8 | 0.9° | 0.0° |
| C12 | C11 | N4 | H12 | 58.6° | 0.0° |
| C11 | C12 | C16 | H14 | 1.3° | 0.1° |
| N4 | C11 | C12 | C16 | 141.4° | 90.0° |
| N4 | C11 | C12 | C13 | 37.1° | 90.0° |
| C11 | N4 | C10 | H12 | 122.1° | 180.0° |
| C11 | N4 | C10 | N6 | 1.4° | 0.7° |
| C11 | N4 | C10 | C9 | 178.5° | 180.0° |
| N4 | C11 | H3 | H4 | 118.4° | 120.0° |
| C12 | C16 | N5 | H14 | 180.0° | 179.8° |
| C12 | C16 | N5 | C15 | 0.1° | 0.2° |
| C16 | C12 | C13 | C14 | 0.6° | 0.0° |
| C16 | C12 | C11 | H3 | 98.1° | 30.0° |
| C16 | C12 | C11 | H4 | 20.8° | 150.0° |
| C16 | C12 | C13 | H8 | 179.4° | 180.0° |
| N5 | C16 | C12 | C13 | 0.2° | 0.2° |
| C16 | N5 | C15 | C14 | 0.0° | 0.0° |
| C16 | N5 | C15 | H13 | 179.9° | 180.0° |
| O1 | C1 | N1 | C2 | 175.2° | 180.0° |
| O1 | C1 | C2 | C3 | 8.1° | 0.0° |
| O1 | C1 | C2 | C19 | 168.8° | 179.9° |
| O1 | C1 | N1 | H9 | 0.0° | 179.9° |
| O1 | C1 | N1 | H10 | 180.0° | 0.0° |
| N1 | C1 | C2 | C3 | 176.6° | 180.0° |
| N1 | C1 | C2 | C19 | 6.5° | 0.0° |
| C1 | N1 | H9 | H10 | 180.0° | 179.9° |
| C1 | C2 | C3 | C19 | 177.0° | 180.0° |
| C1 | C2 | C3 | C4 | 178.0° | 180.0° |
| C1 | C2 | C19 | C18 | 177.8° | 179.7° |
| C2 | C1 | N1 | H9 | 175.3° | 0.0° |
| C2 | C1 | N1 | H10 | 4.8° | 180.0° |
| C1 | C2 | C3 | H11 | 2.0° | 0.0° |
| C1 | C2 | C19 | H16 | 2.2° | 0.0° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.4° | 0.0° |
| C3 | C2 | C19 | C18 | 0.9° | 0.2° |
| C2 | C3 | C4 | H1 | 177.6° | 179.7° |
| C3 | C2 | C19 | H16 | 179.2° | 180.0° |
| C4 | C3 | C2 | C19 | 1.0° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C18 | 5.7° | 0.2° |
| C3 | C4 | C5 | C6 | 173.9° | 179.7° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.2° |
| C12 | C13 | C14 | H2 | 179.3° | 180.0° |
| C13 | C12 | C11 | H3 | 83.4° | 150.0° |
| C13 | C12 | C11 | H4 | 157.6° | 30.0° |
| C13 | C12 | C16 | H14 | 179.9° | 179.9° |
| N4 | C10 | N6 | C9 | 179.9° | 179.3° |
| N4 | C10 | N6 | C17 | 179.9° | 179.7° |
| N4 | C10 | C9 | C8 | 178.0° | 179.9° |
| C10 | N4 | C11 | H3 | 175.9° | 60.0° |
| C10 | N4 | C11 | H4 | 57.0° | 60.0° |
| N4 | C10 | C9 | H7 | 2.0° | 0.0° |
| C2 | C19 | C18 | H16 | 180.0° | 179.7° |
| C2 | C19 | C18 | C5 | 2.7° | 0.5° |
| C19 | C2 | C3 | H11 | 179.0° | 180.0° |
| C2 | C19 | C18 | H15 | 177.3° | 180.0° |
| N5 | C15 | C14 | C13 | 0.4° | 0.2° |
| N5 | C15 | C14 | H13 | 180.0° | 180.0° |
| N5 | C15 | C14 | H2 | 179.6° | 180.0° |
| C15 | N5 | C16 | H14 | 179.9° | 180.0° |
| C4 | C5 | C18 | C19 | 5.9° | 0.5° |
| C4 | C5 | C18 | C6 | 168.4° | 180.0° |
| C4 | C5 | C6 | C17 | 4.4° | 129.7° |
| C4 | C5 | C6 | C7 | 162.4° | 50.0° |
| C5 | C4 | C3 | H11 | 177.6° | 180.0° |
| C4 | C5 | C18 | H15 | 174.1° | 180.0° |
| C10 | N6 | C17 | C6 | 179.4° | 179.1° |
| C10 | N6 | C17 | N3 | 1.0° | 0.7° |
| N6 | C10 | C9 | C8 | 1.9° | 0.7° |
| N6 | C10 | C9 | H7 | 178.1° | 179.3° |
| N6 | C10 | N4 | H12 | 120.7° | 179.3° |
| C17 | N6 | C10 | C9 | 0.2° | 1.0° |
| N6 | C17 | C6 | C5 | 9.9° | 0.0° |
| N6 | C17 | C6 | N3 | 178.5° | 179.8° |
| N6 | C17 | C6 | C7 | 178.8° | 179.7° |
| N6 | C17 | N3 | C8 | 0.3° | 0.0° |
| N6 | C17 | N3 | N2 | 179.7° | 179.8° |
| C19 | C18 | C5 | H15 | 180.0° | 179.4° |
| C19 | C18 | C5 | C6 | 174.3° | 179.4° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | N3 | 3.1° | 0.0° |
| C10 | C9 | C8 | H6 | 176.9° | 180.0° |
| C9 | C10 | N4 | H12 | 59.4° | 0.0° |
| C18 | C5 | C6 | C17 | 172.3° | 50.3° |
| C18 | C5 | C6 | C7 | 5.5° | 130.1° |
| C18 | C5 | C4 | H1 | 174.3° | 180.0° |
| C5 | C18 | C19 | H16 | 177.3° | 179.7° |
| C5 | C6 | C17 | C7 | 169.0° | 179.7° |
| C5 | C6 | C17 | N3 | 171.6° | 179.8° |
| C5 | C6 | C7 | N2 | 172.4° | 180.0° |
| C6 | C5 | C4 | H1 | 6.1° | 0.0° |
| C5 | C6 | C7 | H5 | 7.6° | 0.0° |
| C6 | C5 | C18 | H15 | 5.7° | 0.0° |
| C6 | C17 | N3 | C8 | 178.5° | 179.8° |
| C6 | C17 | N3 | N2 | 0.9° | 0.4° |
| C17 | C6 | C7 | N2 | 3.6° | 0.3° |
| C17 | C6 | C7 | H5 | 176.4° | 179.8° |
| N3 | C17 | C6 | C7 | 2.6° | 0.4° |
| C17 | N3 | C8 | C9 | 2.4° | 0.3° |
| C17 | N3 | C8 | N2 | 179.3° | 179.7° |
| C17 | N3 | N2 | C7 | 1.2° | 0.2° |
| C17 | N3 | C8 | H6 | 177.7° | 179.7° |
| C6 | C7 | N2 | N3 | 3.0° | 0.0° |
| C6 | C7 | N2 | H5 | 180.0° | 179.9° |
| C9 | C8 | N3 | H6 | 180.0° | 180.0° |
| C9 | C8 | N3 | N2 | 178.3° | 179.9° |
| C13 | C14 | C15 | H2 | 180.0° | 179.8° |
| C13 | C14 | C15 | H13 | 179.5° | 179.8° |
| C15 | C14 | C13 | H8 | 179.3° | 179.7° |
| C8 | N3 | N2 | C7 | 179.4° | 180.0° |
| N3 | C8 | C9 | H7 | 176.9° | 180.0° |
| N3 | N2 | C7 | H5 | 177.1° | 180.0° |
| N2 | N3 | C8 | H6 | 1.7° | 0.0° |
| H1 | C4 | C3 | H11 | 2.3° | 0.2° |
| H2 | C14 | C13 | H8 | 0.7° | 0.1° |
| H2 | C14 | C15 | H13 | 0.4° | 0.0° |
| H3 | C11 | N4 | H12 | 61.9° | 120.0° |
| H4 | C11 | N4 | H12 | 179.1° | 120.0° |
| H6 | C8 | C9 | H7 | 3.1° | 0.0° |
| H15 | C18 | C19 | H16 | 2.7° | 0.3° |
