3DX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C22 | trip | 1.14Å | 1.16Å | |
| C22 | C9 | sing | 1.43Å | 1.29Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | N4 | sing | 1.47Å | 1.46Å | |
| C16 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.38Å | Aromatic |
| C10 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | N5 | sing | 1.47Å | 1.48Å | |
| C7 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.37Å | Aromatic |
| N4 | C14 | sing | 1.40Å | 1.37Å | |
| N4 | C17 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N5 | C21 | sing | 1.47Å | 1.48Å | |
| N5 | C18 | sing | 1.47Å | 1.48Å | |
| C11 | C4 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| N2 | C2 | sing | 1.38Å | 1.35Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C22 | C9 | 178.5° | 180.0° |
| C22 | C9 | C8 | 123.1° | 119.6° |
| C22 | C9 | N3 | 116.3° | 119.6° |
| C8 | C9 | N3 | 120.6° | 120.7° |
| C9 | C8 | C6 | 117.2° | 118.6° |
| C9 | C8 | H3 | 121.4° | 120.7° |
| C9 | N3 | C10 | 122.2° | 122.4° |
| C8 | C6 | C7 | 120.6° | 118.9° |
| C8 | C6 | C1 | 131.3° | 134.7° |
| C6 | C8 | H3 | 121.4° | 120.7° |
| N3 | C10 | C7 | 119.8° | 120.7° |
| N3 | C10 | H1 | 120.1° | 119.7° |
| C16 | C15 | C14 | 121.1° | 120.0° |
| C15 | C16 | C11 | 120.8° | 119.9° |
| C15 | C16 | H6 | 119.6° | 120.1° |
| C16 | C15 | H7 | 119.5° | 119.9° |
| C15 | C14 | N4 | 122.3° | 119.9° |
| C15 | C14 | C13 | 118.0° | 120.1° |
| C14 | C15 | H7 | 119.4° | 120.0° |
| C19 | C20 | N4 | 105.6° | 109.4° |
| C20 | C19 | N5 | 110.6° | 109.4° |
| C19 | C20 | H10 | 110.4° | 109.5° |
| C19 | C20 | H11 | 110.4° | 109.5° |
| C20 | C19 | H12 | 109.2° | 109.5° |
| C20 | C19 | H13 | 109.2° | 109.6° |
| C20 | N4 | C14 | 119.3° | 111.0° |
| C20 | N4 | C17 | 113.7° | 110.8° |
| N4 | C20 | H10 | 110.5° | 109.5° |
| N4 | C20 | H11 | 110.5° | 109.4° |
| C16 | C11 | C4 | 120.6° | 120.1° |
| C16 | C11 | C12 | 118.1° | 119.9° |
| C11 | C16 | H6 | 119.6° | 120.0° |
| C7 | C6 | C1 | 108.2° | 106.4° |
| C6 | C7 | C10 | 119.6° | 118.7° |
| C6 | C7 | N2 | 107.1° | 108.3° |
| C6 | C1 | C5 | 133.5° | 133.9° |
| C6 | C1 | C2 | 106.8° | 106.5° |
| C10 | C7 | N2 | 133.3° | 133.0° |
| C7 | C10 | H1 | 120.1° | 119.6° |
| C1 | C5 | C4 | 117.1° | 118.1° |
| C5 | C1 | C2 | 119.7° | 119.6° |
| C1 | C5 | H4 | 121.4° | 121.0° |
| C5 | C4 | C11 | 122.4° | 120.5° |
| C5 | C4 | C3 | 119.5° | 119.0° |
| C4 | C5 | H4 | 121.4° | 120.9° |
| C19 | N5 | C21 | 108.9° | 111.0° |
| C19 | N5 | C18 | 110.8° | 110.9° |
| N5 | C19 | H12 | 109.2° | 109.4° |
| N5 | C19 | H13 | 109.2° | 109.5° |
| C7 | N2 | C2 | 108.9° | 110.5° |
| C7 | N2 | H2 | 125.5° | 124.7° |
| C1 | C2 | N2 | 109.1° | 108.3° |
| C1 | C2 | N1 | 123.2° | 119.9° |
| C14 | N4 | C17 | 120.1° | 111.0° |
| N4 | C14 | C13 | 119.7° | 120.0° |
| N4 | C17 | C18 | 104.2° | 109.4° |
| N4 | C17 | H20 | 110.8° | 109.5° |
| N4 | C17 | H21 | 110.8° | 109.5° |
| C14 | C13 | C12 | 121.1° | 120.1° |
| C14 | C13 | H8 | 119.4° | 119.9° |
| C21 | N5 | C18 | 110.7° | 111.0° |
| N5 | C21 | H15 | 109.5° | 109.5° |
| N5 | C21 | H16 | 109.5° | 109.5° |
| N5 | C21 | H17 | 109.5° | 109.5° |
| N5 | C18 | C17 | 111.1° | 109.3° |
| N5 | C18 | H18 | 109.1° | 109.4° |
| N5 | C18 | H19 | 109.0° | 109.5° |
| C4 | C11 | C12 | 121.3° | 120.0° |
| C11 | C4 | C3 | 118.0° | 120.5° |
| C11 | C12 | C13 | 120.9° | 119.9° |
| C11 | C12 | H9 | 119.5° | 120.0° |
| C4 | C3 | N1 | 121.7° | 121.3° |
| C4 | C3 | H5 | 119.1° | 119.3° |
| C17 | C18 | H18 | 109.0° | 109.5° |
| C17 | C18 | H19 | 109.1° | 109.6° |
| C18 | C17 | H20 | 110.8° | 109.5° |
| C18 | C17 | H21 | 110.7° | 109.5° |
| N2 | C2 | N1 | 127.7° | 131.9° |
| C2 | N2 | H2 | 125.6° | 124.7° |
| C2 | N1 | C3 | 118.6° | 122.1° |
| N1 | C3 | H5 | 119.1° | 119.4° |
| C12 | C13 | H8 | 119.5° | 120.0° |
| C13 | C12 | H9 | 119.5° | 120.0° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.4° |
| H15 | C21 | H17 | 109.4° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C22 | C9 | C8 | 173.0° | 130.0° |
| N6 | C22 | C9 | N3 | 8.1° | 49.7° |
| C22 | C9 | C8 | N3 | 178.8° | 179.7° |
| C22 | C9 | C8 | C6 | 179.6° | 179.7° |
| C22 | C9 | N3 | C10 | 179.7° | 180.0° |
| C22 | C9 | C8 | H3 | 0.4° | 0.0° |
| C9 | C8 | C6 | H3 | 180.0° | 179.8° |
| C8 | C9 | N3 | C10 | 0.8° | 0.3° |
| C9 | C8 | C6 | C7 | 0.4° | 0.6° |
| C9 | C8 | C6 | C1 | 179.9° | 179.9° |
| N3 | C9 | C8 | C6 | 0.7° | 0.5° |
| C9 | N3 | C10 | C7 | 0.5° | 0.0° |
| C9 | N3 | C10 | H1 | 179.5° | 180.0° |
| N3 | C9 | C8 | H3 | 179.2° | 179.7° |
| C8 | C6 | C7 | C1 | 179.6° | 179.6° |
| C8 | C6 | C7 | C10 | 0.2° | 0.3° |
| C8 | C6 | C1 | C5 | 0.3° | 0.1° |
| C8 | C6 | C7 | N2 | 179.5° | 179.7° |
| C8 | C6 | C1 | C2 | 179.8° | 179.6° |
| N3 | C10 | C7 | C6 | 0.2° | 0.0° |
| N3 | C10 | C7 | H1 | 180.0° | 179.9° |
| N3 | C10 | C7 | N2 | 179.4° | 180.0° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C15 | C16 | C11 | H6 | 180.0° | 179.9° |
| C16 | C15 | C14 | N4 | 178.7° | 179.9° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C16 | C11 | C4 | 179.8° | 180.0° |
| C15 | C16 | C11 | C12 | 1.0° | 0.2° |
| C15 | C14 | N4 | C20 | 17.0° | 56.2° |
| C14 | C15 | C16 | C11 | 0.8° | 0.1° |
| C15 | C14 | N4 | C13 | 178.2° | 179.9° |
| C15 | C14 | N4 | C17 | 132.3° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.4° |
| C14 | C15 | C16 | H6 | 179.2° | 180.0° |
| C15 | C14 | C13 | H8 | 179.6° | 179.9° |
| C19 | C20 | N4 | H10 | 119.4° | 120.0° |
| C19 | C20 | N4 | H11 | 119.4° | 119.9° |
| C20 | C19 | N5 | H12 | 120.2° | 119.9° |
| C20 | C19 | N5 | H13 | 120.2° | 120.0° |
| C19 | C20 | N4 | C14 | 143.4° | 176.8° |
| C19 | C20 | N4 | C17 | 65.5° | 59.4° |
| C20 | C19 | N5 | C21 | 178.4° | 176.8° |
| C20 | C19 | N5 | C18 | 56.5° | 59.3° |
| C19 | C20 | H10 | H11 | 121.8° | 120.1° |
| C20 | C19 | H12 | H13 | 119.5° | 120.1° |
| N4 | C20 | C19 | N5 | 57.7° | 58.5° |
| C20 | N4 | C14 | C17 | 149.2° | 123.8° |
| C20 | N4 | C14 | C13 | 161.2° | 123.7° |
| C20 | N4 | C17 | C18 | 65.4° | 59.4° |
| N4 | C20 | H10 | H11 | 121.8° | 120.0° |
| N4 | C20 | C19 | H12 | 177.8° | 178.4° |
| N4 | C20 | C19 | H13 | 62.5° | 61.6° |
| C20 | N4 | C17 | H20 | 175.4° | 179.3° |
| C20 | N4 | C17 | H21 | 53.7° | 60.7° |
| C16 | C11 | C4 | C5 | 26.3° | 0.2° |
| C16 | C11 | C4 | C12 | 178.8° | 179.8° |
| C16 | C11 | C4 | C3 | 154.2° | 179.8° |
| C16 | C11 | C12 | C13 | 0.9° | 0.6° |
| C11 | C16 | C15 | H7 | 179.2° | 180.0° |
| C16 | C11 | C12 | H9 | 179.1° | 179.7° |
| C6 | C7 | C10 | N2 | 179.5° | 180.0° |
| C7 | C6 | C1 | C5 | 179.9° | 179.6° |
| C7 | C6 | C1 | C2 | 0.2° | 0.0° |
| C6 | C7 | N2 | C2 | 0.4° | 0.1° |
| C6 | C7 | C10 | H1 | 179.8° | 179.9° |
| C6 | C7 | N2 | H2 | 179.6° | 180.0° |
| C7 | C6 | C8 | H3 | 179.6° | 179.7° |
| C1 | C6 | C7 | C10 | 179.8° | 179.9° |
| C6 | C1 | C5 | C2 | 179.9° | 179.6° |
| C6 | C1 | C5 | C4 | 179.4° | 180.0° |
| C1 | C6 | C7 | N2 | 0.1° | 0.1° |
| C6 | C1 | C2 | N2 | 0.5° | 0.0° |
| C6 | C1 | C2 | N1 | 179.7° | 179.9° |
| C1 | C6 | C8 | H3 | 0.1° | 0.2° |
| C6 | C1 | C5 | H4 | 0.6° | 0.1° |
| C10 | C7 | N2 | C2 | 180.0° | 179.9° |
| C10 | C7 | N2 | H2 | 0.0° | 0.1° |
| C1 | C5 | C4 | H4 | 180.0° | 179.9° |
| C1 | C5 | C4 | C11 | 179.6° | 180.0° |
| C1 | C5 | C4 | C3 | 0.8° | 0.0° |
| C5 | C1 | C2 | N2 | 179.6° | 179.7° |
| C5 | C1 | C2 | N1 | 0.4° | 0.3° |
| C4 | C5 | C1 | C2 | 0.7° | 0.4° |
| C5 | C4 | C11 | C3 | 179.6° | 180.0° |
| C5 | C4 | C11 | C12 | 154.9° | 180.0° |
| C5 | C4 | C3 | N1 | 0.6° | 0.5° |
| C5 | C4 | C3 | H5 | 179.5° | 179.9° |
| C19 | N5 | C21 | C18 | 122.1° | 123.8° |
| C19 | N5 | C18 | C17 | 57.5° | 59.3° |
| N5 | C19 | C20 | H10 | 177.1° | 61.6° |
| N5 | C19 | C20 | H11 | 61.7° | 178.3° |
| N5 | C19 | H12 | H13 | 119.4° | 120.0° |
| C19 | N5 | C21 | H15 | 180.0° | 60.0° |
| C19 | N5 | C21 | H16 | 60.0° | 180.0° |
| C19 | N5 | C21 | H17 | 60.0° | 60.0° |
| C19 | N5 | C18 | H18 | 177.8° | 179.3° |
| C19 | N5 | C18 | H19 | 62.7° | 60.7° |
| C7 | N2 | C2 | C1 | 0.6° | 0.0° |
| C7 | N2 | C2 | H2 | 180.0° | 180.0° |
| C7 | N2 | C2 | N1 | 179.7° | 180.0° |
| N2 | C7 | C10 | H1 | 0.7° | 0.1° |
| C1 | C2 | N2 | N1 | 179.1° | 179.9° |
| C1 | C2 | N1 | C3 | 0.1° | 0.2° |
| C1 | C2 | N2 | H2 | 179.4° | 180.0° |
| C2 | C1 | C5 | H4 | 179.3° | 179.6° |
| C14 | N4 | C17 | C18 | 143.7° | 176.7° |
| N4 | C14 | C13 | C12 | 178.7° | 179.7° |
| N4 | C14 | C15 | H7 | 1.3° | 0.1° |
| N4 | C14 | C13 | H8 | 1.3° | 0.0° |
| C14 | N4 | C20 | H10 | 24.1° | 63.2° |
| C14 | N4 | C20 | H11 | 97.2° | 56.9° |
| C14 | N4 | C17 | H20 | 24.6° | 56.8° |
| C14 | N4 | C17 | H21 | 97.1° | 63.2° |
| C17 | N4 | C14 | C13 | 49.5° | 0.0° |
| N4 | C17 | C18 | N5 | 58.8° | 58.4° |
| N4 | C17 | C18 | H20 | 119.2° | 119.9° |
| N4 | C17 | C18 | H21 | 119.2° | 120.0° |
| C17 | N4 | C20 | H10 | 175.2° | 60.7° |
| C17 | N4 | C20 | H11 | 53.9° | 179.3° |
| N4 | C17 | C18 | H18 | 179.1° | 178.3° |
| N4 | C17 | C18 | H19 | 61.4° | 61.6° |
| N4 | C17 | H20 | H21 | 122.5° | 120.0° |
| C14 | C13 | C12 | C11 | 0.6° | 0.6° |
| C14 | C13 | C12 | H8 | 180.0° | 179.7° |
| C13 | C14 | C15 | H7 | 179.5° | 180.0° |
| C14 | C13 | C12 | H9 | 179.4° | 179.7° |
| C21 | N5 | C18 | C17 | 178.4° | 176.8° |
| C21 | N5 | C19 | H12 | 61.4° | 56.9° |
| C21 | N5 | C19 | H13 | 58.2° | 63.2° |
| N5 | C21 | H15 | H16 | 120.0° | 120.0° |
| N5 | C21 | H15 | H17 | 120.0° | 120.1° |
| N5 | C21 | H16 | H17 | 120.0° | 120.0° |
| C21 | N5 | C18 | H18 | 61.3° | 56.9° |
| C21 | N5 | C18 | H19 | 58.2° | 63.2° |
| N5 | C18 | C17 | H18 | 120.3° | 119.9° |
| N5 | C18 | C17 | H19 | 120.2° | 120.0° |
| C18 | N5 | C19 | H12 | 176.6° | 179.2° |
| C18 | N5 | C19 | H13 | 63.7° | 60.7° |
| C18 | N5 | C21 | H15 | 57.9° | 63.8° |
| C18 | N5 | C21 | H16 | 177.9° | 56.2° |
| C18 | N5 | C21 | H17 | 62.1° | 176.2° |
| N5 | C18 | H18 | H19 | 119.3° | 120.0° |
| N5 | C18 | C17 | H20 | 178.0° | 178.4° |
| N5 | C18 | C17 | H21 | 60.4° | 61.6° |
| C11 | C4 | C3 | N1 | 179.8° | 179.5° |
| C4 | C11 | C12 | C13 | 179.7° | 179.7° |
| C11 | C4 | C5 | H4 | 0.4° | 0.0° |
| C11 | C4 | C3 | H5 | 0.1° | 0.0° |
| C4 | C11 | C16 | H6 | 0.2° | 0.0° |
| C4 | C11 | C12 | H9 | 0.3° | 0.0° |
| C12 | C11 | C4 | C3 | 24.6° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.7° |
| C12 | C11 | C16 | H6 | 179.1° | 179.7° |
| C11 | C12 | C13 | H8 | 179.4° | 179.6° |
| C4 | C3 | N1 | C2 | 0.2° | 0.6° |
| C4 | C3 | N1 | H5 | 180.0° | 179.4° |
| C3 | C4 | C5 | H4 | 179.2° | 179.9° |
| C17 | C18 | H18 | H19 | 119.2° | 120.1° |
| C18 | C17 | H20 | H21 | 122.4° | 120.1° |
| N2 | C2 | N1 | C3 | 179.2° | 179.8° |
| N1 | C2 | N2 | H2 | 0.3° | 0.0° |
| C2 | N1 | C3 | H5 | 179.8° | 180.0° |
| H6 | C16 | C15 | H7 | 0.8° | 0.0° |
| H8 | C13 | C12 | H9 | 0.6° | 0.0° |
| H10 | C20 | C19 | H12 | 62.8° | 58.3° |
| H10 | C20 | C19 | H13 | 56.9° | 178.4° |
| H11 | C20 | C19 | H12 | 58.4° | 61.8° |
| H11 | C20 | C19 | H13 | 178.1° | 58.3° |
| H15 | C21 | H16 | H17 | 120.0° | 119.9° |
| H18 | C18 | C17 | H20 | 61.8° | 61.7° |
| H18 | C18 | C17 | H21 | 59.9° | 58.3° |
| H19 | C18 | C17 | H20 | 57.8° | 58.4° |
| H19 | C18 | C17 | H21 | 179.4° | 178.4° |
