3X7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C18 | trip | 1.14Å | 1.18Å | |
| C18 | C6 | sing | 1.43Å | 1.30Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | N4 | sing | 1.47Å | 1.48Å | |
| C17 | C11 | sing | 1.51Å | 1.51Å | |
| C17 | N4 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C19 | sing | 1.47Å | 1.49Å | |
| C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C18 | C6 | 176.1° | 180.0° |
| C18 | C6 | C5 | 123.1° | 119.6° |
| C18 | C6 | N2 | 117.3° | 119.6° |
| C5 | C6 | N2 | 119.6° | 120.8° |
| C6 | C5 | C2 | 118.0° | 118.6° |
| C6 | C5 | H2 | 121.0° | 120.7° |
| C6 | N2 | C7 | 122.8° | 122.3° |
| C5 | C2 | C3 | 119.6° | 118.9° |
| C5 | C2 | C1 | 132.3° | 134.7° |
| C2 | C5 | H2 | 121.0° | 120.7° |
| N2 | C7 | C3 | 120.0° | 120.7° |
| N2 | C7 | H1 | 120.0° | 119.6° |
| C3 | C2 | C1 | 108.1° | 106.4° |
| C2 | C3 | C7 | 120.1° | 118.6° |
| C2 | C3 | N1 | 107.6° | 108.3° |
| C2 | C1 | C10 | 134.6° | 133.9° |
| C2 | C1 | C4 | 106.5° | 106.5° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.0° | 119.8° |
| C12 | C13 | H6 | 120.0° | 120.1° |
| C13 | C12 | H7 | 120.1° | 119.9° |
| C12 | C11 | C17 | 120.9° | 119.9° |
| C12 | C11 | C16 | 120.2° | 120.3° |
| C11 | C12 | H7 | 120.1° | 120.0° |
| C7 | C3 | N1 | 132.3° | 133.0° |
| C3 | C7 | H1 | 120.0° | 119.7° |
| C13 | C14 | C9 | 119.4° | 120.1° |
| C13 | C14 | C15 | 119.3° | 119.8° |
| C14 | C13 | H6 | 120.0° | 120.1° |
| C3 | N1 | C4 | 109.1° | 110.6° |
| C3 | N1 | H5 | 125.4° | 124.8° |
| C1 | C10 | C9 | 116.1° | 118.1° |
| C10 | C1 | C4 | 118.8° | 119.6° |
| C1 | C10 | H3 | 122.0° | 121.0° |
| C10 | C9 | C14 | 122.7° | 120.5° |
| C10 | C9 | C8 | 120.4° | 119.0° |
| C9 | C10 | H3 | 122.0° | 120.9° |
| C1 | C4 | N1 | 108.7° | 108.2° |
| C1 | C4 | N3 | 124.6° | 119.9° |
| C22 | C23 | N4 | 108.9° | 109.5° |
| C23 | C22 | C21 | 110.2° | 109.3° |
| C22 | C23 | H13 | 109.6° | 109.5° |
| C22 | C23 | H14 | 109.6° | 109.5° |
| C23 | C22 | H15 | 109.3° | 109.5° |
| C23 | C22 | H16 | 109.3° | 109.5° |
| C23 | N4 | C17 | 111.6° | 111.0° |
| C23 | N4 | C19 | 111.1° | 111.2° |
| N4 | C23 | H13 | 109.6° | 109.5° |
| N4 | C23 | H14 | 109.6° | 109.4° |
| C11 | C17 | N4 | 111.9° | 109.5° |
| C17 | C11 | C16 | 118.9° | 119.8° |
| C11 | C17 | H10 | 108.9° | 109.5° |
| C11 | C17 | H11 | 108.9° | 109.4° |
| C17 | N4 | C19 | 111.8° | 111.0° |
| N4 | C17 | H10 | 108.9° | 109.5° |
| N4 | C17 | H11 | 108.9° | 109.5° |
| C22 | C21 | C20 | 111.5° | 109.1° |
| C21 | C22 | H15 | 109.3° | 109.5° |
| C21 | C22 | H16 | 109.3° | 109.5° |
| C22 | C21 | H17 | 108.9° | 109.6° |
| C22 | C21 | H18 | 109.0° | 109.6° |
| C11 | C16 | C15 | 120.1° | 120.1° |
| C11 | C16 | H9 | 120.0° | 120.0° |
| C9 | C14 | C15 | 121.2° | 120.1° |
| C14 | C9 | C8 | 116.8° | 120.5° |
| C14 | C15 | C16 | 120.4° | 119.8° |
| C14 | C15 | H8 | 119.8° | 120.1° |
| C9 | C8 | N3 | 121.7° | 121.3° |
| C9 | C8 | H4 | 119.1° | 119.3° |
| N1 | C4 | N3 | 126.7° | 131.9° |
| C4 | N1 | H5 | 125.5° | 124.7° |
| C4 | N3 | C8 | 118.4° | 122.0° |
| N4 | C19 | C20 | 109.8° | 109.5° |
| N4 | C19 | H21 | 109.4° | 109.4° |
| N4 | C19 | H22 | 109.4° | 109.5° |
| N3 | C8 | H4 | 119.2° | 119.4° |
| C16 | C15 | H8 | 119.8° | 120.1° |
| C15 | C16 | H9 | 119.9° | 119.9° |
| C21 | C20 | C19 | 111.0° | 109.3° |
| C20 | C21 | H17 | 109.0° | 109.5° |
| C20 | C21 | H18 | 109.0° | 109.5° |
| C21 | C20 | H19 | 109.1° | 109.5° |
| C21 | C20 | H20 | 109.1° | 109.5° |
| C19 | C20 | H19 | 109.1° | 109.5° |
| C19 | C20 | H20 | 109.1° | 109.5° |
| C20 | C19 | H21 | 109.4° | 109.5° |
| C20 | C19 | H22 | 109.4° | 109.4° |
| H10 | C17 | H11 | 109.5° | 109.4° |
| H13 | C23 | H14 | 109.5° | 109.4° |
| H15 | C22 | H16 | 109.4° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.6° |
| H19 | C20 | H20 | 109.4° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C18 | C6 | C5 | 43.3° | 42.0° |
| N5 | C18 | C6 | N2 | 134.1° | 137.8° |
| C18 | C6 | C5 | N2 | 177.2° | 179.8° |
| C18 | C6 | C5 | C2 | 178.2° | 179.7° |
| C18 | C6 | N2 | C7 | 179.2° | 180.0° |
| C18 | C6 | C5 | H2 | 1.8° | 0.0° |
| C6 | C5 | C2 | H2 | 180.0° | 179.7° |
| C5 | C6 | N2 | C7 | 1.8° | 0.2° |
| C6 | C5 | C2 | C3 | 0.1° | 0.5° |
| C6 | C5 | C2 | C1 | 179.7° | 180.0° |
| N2 | C6 | C5 | C2 | 0.9° | 0.5° |
| C6 | N2 | C7 | C3 | 1.5° | 0.1° |
| C6 | N2 | C7 | H1 | 178.5° | 180.0° |
| N2 | C6 | C5 | H2 | 179.1° | 179.8° |
| C5 | C2 | C3 | C1 | 179.7° | 179.7° |
| C5 | C2 | C3 | C7 | 0.3° | 0.2° |
| C5 | C2 | C3 | N1 | 179.9° | 179.8° |
| C5 | C2 | C1 | C10 | 1.4° | 0.0° |
| C5 | C2 | C1 | C4 | 179.7° | 180.0° |
| N2 | C7 | C3 | C2 | 0.5° | 0.1° |
| N2 | C7 | C3 | H1 | 180.0° | 179.9° |
| N2 | C7 | C3 | N1 | 179.2° | 179.9° |
| C2 | C3 | C7 | N1 | 179.7° | 179.9° |
| C3 | C2 | C1 | C10 | 178.9° | 179.6° |
| C3 | C2 | C1 | C4 | 0.1° | 0.4° |
| C2 | C3 | N1 | C4 | 0.3° | 0.3° |
| C2 | C3 | C7 | H1 | 179.5° | 180.0° |
| C3 | C2 | C5 | H2 | 179.9° | 179.8° |
| C2 | C3 | N1 | H5 | 179.7° | 179.9° |
| C1 | C2 | C3 | C7 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 0.2° | 0.1° |
| C2 | C1 | C10 | C4 | 178.7° | 180.0° |
| C2 | C1 | C10 | C9 | 179.0° | 180.0° |
| C2 | C1 | C4 | N1 | 0.1° | 0.6° |
| C2 | C1 | C4 | N3 | 177.7° | 180.0° |
| C1 | C2 | C5 | H2 | 0.3° | 0.2° |
| C2 | C1 | C10 | H3 | 1.0° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C17 | 179.2° | 180.0° |
| C13 | C12 | C11 | C16 | 1.1° | 0.3° |
| C12 | C13 | C14 | C9 | 178.9° | 180.0° |
| C12 | C13 | C14 | C15 | 1.9° | 0.3° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C17 | C16 | 179.7° | 179.7° |
| C12 | C11 | C17 | N4 | 85.5° | 90.0° |
| C12 | C11 | C16 | C15 | 1.0° | 0.3° |
| C11 | C12 | C13 | H6 | 179.6° | 180.0° |
| C12 | C11 | C16 | H9 | 179.0° | 179.7° |
| C12 | C11 | C17 | H10 | 154.1° | 149.9° |
| C12 | C11 | C17 | H11 | 34.8° | 30.0° |
| C7 | C3 | N1 | C4 | 180.0° | 179.8° |
| C7 | C3 | N1 | H5 | 0.0° | 0.0° |
| C13 | C14 | C9 | C10 | 26.6° | 0.3° |
| C13 | C14 | C9 | C15 | 176.9° | 179.7° |
| C13 | C14 | C9 | C8 | 151.1° | 179.7° |
| C13 | C14 | C15 | C16 | 2.0° | 0.3° |
| C14 | C13 | C12 | H7 | 179.6° | 180.0° |
| C13 | C14 | C15 | H8 | 178.0° | 179.7° |
| C3 | N1 | C4 | C1 | 0.3° | 0.6° |
| C3 | N1 | C4 | H5 | 180.0° | 179.8° |
| C3 | N1 | C4 | N3 | 177.7° | 179.8° |
| N1 | C3 | C7 | H1 | 0.8° | 0.0° |
| C1 | C10 | C9 | H3 | 180.0° | 180.0° |
| C1 | C10 | C9 | C14 | 178.8° | 180.0° |
| C1 | C10 | C9 | C8 | 1.3° | 0.0° |
| C10 | C1 | C4 | N1 | 179.0° | 179.4° |
| C10 | C1 | C4 | N3 | 1.4° | 0.1° |
| C9 | C10 | C1 | C4 | 0.3° | 0.0° |
| C10 | C9 | C14 | C8 | 177.7° | 180.0° |
| C10 | C9 | C14 | C15 | 156.5° | 180.0° |
| C10 | C9 | C8 | N3 | 0.7° | 0.0° |
| C10 | C9 | C8 | H4 | 179.3° | 180.0° |
| C1 | C4 | N1 | N3 | 177.5° | 179.2° |
| C1 | C4 | N3 | C8 | 2.0° | 0.1° |
| C4 | C1 | C10 | H3 | 179.7° | 180.0° |
| C1 | C4 | N1 | H5 | 179.8° | 179.6° |
| C22 | C23 | N4 | H13 | 119.9° | 120.0° |
| C22 | C23 | N4 | H14 | 119.9° | 120.0° |
| C22 | C23 | N4 | C17 | 170.9° | 174.1° |
| C23 | C22 | C21 | H15 | 120.1° | 120.0° |
| C23 | C22 | C21 | H16 | 120.1° | 119.9° |
| C22 | C23 | N4 | C19 | 63.5° | 61.7° |
| C23 | C22 | C21 | C20 | 53.8° | 57.7° |
| C22 | C23 | H13 | H14 | 120.3° | 120.0° |
| C23 | C22 | H15 | H16 | 119.6° | 120.0° |
| C23 | C22 | C21 | H17 | 174.1° | 177.6° |
| C23 | C22 | C21 | H18 | 66.5° | 62.2° |
| C23 | N4 | C17 | C11 | 66.7° | 65.8° |
| C23 | N4 | C17 | C19 | 125.2° | 124.2° |
| N4 | C23 | C22 | C21 | 58.8° | 59.2° |
| C23 | N4 | C19 | C20 | 61.5° | 61.8° |
| C23 | N4 | C17 | H10 | 172.9° | 54.3° |
| C23 | N4 | C17 | H11 | 53.6° | 174.2° |
| N4 | C23 | H13 | H14 | 120.3° | 119.9° |
| N4 | C23 | C22 | H15 | 61.3° | 60.8° |
| N4 | C23 | C22 | H16 | 179.0° | 179.1° |
| C23 | N4 | C19 | H21 | 58.6° | 58.3° |
| C23 | N4 | C19 | H22 | 178.5° | 178.3° |
| C11 | C17 | N4 | H10 | 120.4° | 120.1° |
| C11 | C17 | N4 | H11 | 120.3° | 120.0° |
| C11 | C17 | N4 | C19 | 58.5° | 170.0° |
| C17 | C11 | C16 | C15 | 179.2° | 180.0° |
| C17 | C11 | C12 | H7 | 0.8° | 0.0° |
| C17 | C11 | C16 | H9 | 0.8° | 0.0° |
| C11 | C17 | H10 | H11 | 118.9° | 119.9° |
| N4 | C17 | C11 | C16 | 94.7° | 89.7° |
| C17 | N4 | C19 | C20 | 173.1° | 174.2° |
| N4 | C17 | H10 | H11 | 118.9° | 120.0° |
| C17 | N4 | C23 | H13 | 69.2° | 54.1° |
| C17 | N4 | C23 | H14 | 51.0° | 65.8° |
| C17 | N4 | C19 | H21 | 66.9° | 65.8° |
| C17 | N4 | C19 | H22 | 53.1° | 54.2° |
| C22 | C21 | C20 | H17 | 120.3° | 119.9° |
| C22 | C21 | C20 | H18 | 120.3° | 119.9° |
| C22 | C21 | C20 | C19 | 51.7° | 57.7° |
| C21 | C22 | C23 | H13 | 61.1° | 179.2° |
| C21 | C22 | C23 | H14 | 178.7° | 60.8° |
| C21 | C22 | H15 | H16 | 119.6° | 120.1° |
| C22 | C21 | H17 | H18 | 119.0° | 120.2° |
| C22 | C21 | C20 | H19 | 68.5° | 62.3° |
| C22 | C21 | C20 | H20 | 172.0° | 177.6° |
| C11 | C16 | C15 | C14 | 0.5° | 0.0° |
| C11 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C11 | C12 | H7 | 178.9° | 179.7° |
| C11 | C16 | C15 | H8 | 179.5° | 179.9° |
| C16 | C11 | C17 | H10 | 25.6° | 30.3° |
| C16 | C11 | C17 | H11 | 144.9° | 150.3° |
| C14 | C9 | C8 | N3 | 178.4° | 180.0° |
| C9 | C14 | C15 | C16 | 178.8° | 180.0° |
| C14 | C9 | C10 | H3 | 1.2° | 0.0° |
| C14 | C9 | C8 | H4 | 1.6° | 0.0° |
| C9 | C14 | C13 | H6 | 1.1° | 0.0° |
| C9 | C14 | C15 | H8 | 1.1° | 0.0° |
| C15 | C14 | C9 | C8 | 25.8° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 178.1° | 179.7° |
| C14 | C15 | C16 | H9 | 179.5° | 180.0° |
| C9 | C8 | N3 | C4 | 0.9° | 0.1° |
| C9 | C8 | N3 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | H3 | 178.7° | 180.0° |
| N1 | C4 | N3 | C8 | 179.1° | 179.2° |
| C4 | N3 | C8 | H4 | 179.1° | 179.9° |
| N3 | C4 | N1 | H5 | 2.3° | 0.4° |
| N4 | C19 | C20 | C21 | 54.6° | 59.2° |
| N4 | C19 | C20 | H21 | 120.0° | 120.0° |
| N4 | C19 | C20 | H22 | 120.0° | 120.0° |
| C19 | N4 | C17 | H10 | 61.9° | 70.0° |
| C19 | N4 | C17 | H11 | 178.8° | 50.0° |
| C19 | N4 | C23 | H13 | 56.4° | 178.2° |
| C19 | N4 | C23 | H14 | 176.6° | 58.3° |
| N4 | C19 | C20 | H19 | 65.6° | 60.8° |
| N4 | C19 | C20 | H20 | 174.9° | 179.1° |
| N4 | C19 | H21 | H22 | 119.8° | 120.0° |
| C21 | C20 | C19 | H19 | 120.3° | 119.9° |
| C21 | C20 | C19 | H20 | 120.3° | 119.9° |
| C20 | C21 | C22 | H15 | 66.3° | 62.3° |
| C20 | C21 | C22 | H16 | 173.9° | 177.6° |
| C20 | C21 | H17 | H18 | 119.1° | 120.1° |
| C21 | C20 | H19 | H20 | 119.3° | 120.1° |
| C21 | C20 | C19 | H21 | 65.4° | 60.8° |
| C21 | C20 | C19 | H22 | 174.7° | 179.2° |
| C19 | C20 | C21 | H17 | 172.1° | 177.6° |
| C19 | C20 | C21 | H18 | 68.6° | 62.3° |
| C19 | C20 | H19 | H20 | 119.3° | 120.1° |
| C20 | C19 | H21 | H22 | 119.8° | 120.0° |
| H6 | C13 | C12 | H7 | 0.4° | 0.0° |
| H8 | C15 | C16 | H9 | 0.5° | 0.0° |
| H13 | C23 | C22 | H15 | 178.8° | 59.2° |
| H13 | C23 | C22 | H16 | 59.1° | 60.9° |
| H14 | C23 | C22 | H15 | 58.6° | 179.2° |
| H14 | C23 | C22 | H16 | 61.1° | 59.1° |
| H15 | C22 | C21 | H17 | 54.0° | 57.6° |
| H15 | C22 | C21 | H18 | 173.4° | 177.8° |
| H16 | C22 | C21 | H17 | 65.7° | 62.5° |
| H16 | C22 | C21 | H18 | 53.6° | 57.7° |
| H17 | C21 | C20 | H19 | 51.8° | 57.7° |
| H17 | C21 | C20 | H20 | 67.7° | 62.4° |
| H18 | C21 | C20 | H19 | 171.2° | 177.8° |
| H18 | C21 | C20 | H20 | 51.7° | 57.7° |
| H19 | C20 | C19 | H21 | 174.3° | 179.2° |
| H19 | C20 | C19 | H22 | 54.4° | 59.2° |
| H20 | C20 | C19 | H21 | 54.9° | 59.1° |
| H20 | C20 | C19 | H22 | 65.1° | 60.9° |
