SAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.40Å | 1.41Å | |
| N1 | C5 | sing | 1.38Å | 1.41Å | |
| N3 | C8 | sing | 1.39Å | 1.41Å | |
| N3 | C9 | sing | 1.40Å | 1.42Å | |
| C4 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C13 | N4 | doub | 1.30Å | 1.34Å | Aromatic |
| C15 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | O3 | sing | 1.36Å | 1.40Å | |
| C21 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C18 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C19 | sing | 1.43Å | 1.42Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C5 | 124.8° | 120.1° |
| N1 | C4 | C17 | 118.2° | 119.9° |
| N1 | C4 | C3 | 123.4° | 120.0° |
| C4 | N1 | HN1 | 117.6° | 120.0° |
| N1 | C5 | N2 | 115.9° | 119.2° |
| N1 | C5 | N6 | 119.6° | 119.2° |
| C5 | N1 | HN1 | 117.6° | 120.0° |
| C8 | N3 | C9 | 123.3° | 120.0° |
| N3 | C8 | C7 | 117.3° | 120.5° |
| N3 | C8 | N6 | 123.1° | 120.5° |
| C8 | N3 | HN3 | 118.3° | 120.0° |
| N3 | C9 | C10 | 120.4° | 119.8° |
| N3 | C9 | C16 | 119.6° | 119.7° |
| C9 | N3 | HN3 | 118.4° | 120.0° |
| C17 | C4 | C3 | 118.4° | 120.1° |
| C4 | C17 | C18 | 121.2° | 120.0° |
| C4 | C17 | H17 | 119.4° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| N2 | C5 | N6 | 124.4° | 121.6° |
| C5 | N2 | C6 | 115.3° | 120.9° |
| C5 | N6 | C8 | 119.1° | 120.6° |
| C7 | C6 | N2 | 124.0° | 119.3° |
| C6 | C7 | C8 | 117.5° | 118.5° |
| C7 | C6 | H6 | 118.0° | 120.4° |
| C6 | C7 | H7 | 121.2° | 120.8° |
| N2 | C6 | H6 | 118.0° | 120.3° |
| C7 | C8 | N6 | 119.6° | 119.0° |
| C8 | C7 | H7 | 121.2° | 120.7° |
| C9 | C10 | C11 | 123.3° | 120.6° |
| C10 | C9 | C16 | 120.1° | 120.5° |
| C9 | C10 | H10 | 118.4° | 119.7° |
| C10 | C11 | C12 | 117.0° | 119.9° |
| C11 | C10 | H10 | 118.4° | 119.7° |
| C10 | C11 | H11 | 121.5° | 120.1° |
| C12 | C13 | C14 | 128.3° | 126.1° |
| C12 | C13 | N4 | 111.4° | 107.8° |
| C13 | C12 | C15 | 105.6° | 106.2° |
| C13 | C12 | C11 | 135.2° | 133.9° |
| C14 | C13 | N4 | 120.3° | 126.1° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C13 | N4 | N5 | 103.9° | 110.1° |
| C12 | C15 | N5 | 105.2° | 106.8° |
| C12 | C15 | C16 | 124.3° | 119.5° |
| C15 | C12 | C11 | 119.2° | 119.9° |
| N5 | C15 | C16 | 130.6° | 133.7° |
| C15 | N5 | N4 | 113.9° | 109.1° |
| C15 | N5 | HN5 | 123.0° | 125.5° |
| C15 | C16 | C9 | 116.2° | 119.7° |
| C15 | C16 | H16 | 122.0° | 120.2° |
| C17 | C18 | C20 | 120.4° | 120.0° |
| C17 | C18 | O2 | 119.5° | 120.0° |
| C18 | C17 | H17 | 119.4° | 120.0° |
| C2 | C20 | C18 | 118.4° | 120.0° |
| C2 | C20 | O3 | 118.9° | 120.0° |
| C20 | C2 | O1 | 119.6° | 120.0° |
| C20 | C2 | C3 | 121.1° | 120.0° |
| C18 | C20 | O3 | 122.7° | 120.0° |
| C20 | C18 | O2 | 120.1° | 120.0° |
| C20 | O3 | C21 | 105.9° | 117.0° |
| O3 | C21 | H21 | 109.5° | 109.4° |
| O3 | C21 | H21A | 109.5° | 109.5° |
| O3 | C21 | H21B | 109.5° | 109.5° |
| C1 | O1 | C2 | 105.4° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H1A | 109.5° | 109.5° |
| O1 | C1 | H1B | 109.4° | 109.5° |
| O1 | C2 | C3 | 119.3° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C9 | C16 | H16 | 121.9° | 120.2° |
| C12 | C11 | H11 | 121.5° | 120.1° |
| N4 | N5 | HN5 | 123.0° | 125.4° |
| C18 | O2 | C19 | 108.4° | 117.0° |
| O2 | C19 | H19 | 109.5° | 109.5° |
| O2 | C19 | H19A | 109.5° | 109.5° |
| O2 | C19 | H19B | 109.4° | 109.4° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.4° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C5 | HN1 | 180.0° | 179.6° |
| N1 | C4 | C17 | C3 | 179.7° | 179.8° |
| C4 | N1 | C5 | N2 | 178.8° | 5.8° |
| C4 | N1 | C5 | N6 | 1.1° | 173.9° |
| N1 | C4 | C17 | C18 | 180.0° | 180.0° |
| N1 | C4 | C3 | C2 | 179.8° | 180.0° |
| N1 | C4 | C17 | H17 | 0.1° | 0.0° |
| N1 | C4 | C3 | H3 | 0.2° | 0.1° |
| C5 | N1 | C4 | C17 | 149.4° | 140.9° |
| C5 | N1 | C4 | C3 | 31.0° | 39.3° |
| N1 | C5 | N2 | N6 | 179.9° | 179.8° |
| N1 | C5 | N2 | C6 | 179.6° | 180.0° |
| N1 | C5 | N6 | C8 | 179.3° | 180.0° |
| C8 | N3 | C9 | HN3 | 180.0° | 180.0° |
| N3 | C8 | N6 | C5 | 179.7° | 179.8° |
| N3 | C8 | C7 | C6 | 179.9° | 180.0° |
| N3 | C8 | C7 | N6 | 179.7° | 179.7° |
| C8 | N3 | C9 | C10 | 59.9° | 143.1° |
| C8 | N3 | C9 | C16 | 120.4° | 37.0° |
| N3 | C8 | C7 | H7 | 0.1° | 0.2° |
| C9 | N3 | C8 | C7 | 169.4° | 175.3° |
| C9 | N3 | C8 | N6 | 10.9° | 4.9° |
| N3 | C9 | C10 | C16 | 179.7° | 179.9° |
| N3 | C9 | C10 | C11 | 179.9° | 180.0° |
| N3 | C9 | C16 | C15 | 179.9° | 179.9° |
| N3 | C9 | C10 | H10 | 0.1° | 0.3° |
| N3 | C9 | C16 | H16 | 0.1° | 0.0° |
| C4 | C17 | C18 | H17 | 180.0° | 180.0° |
| C4 | C17 | C18 | C20 | 0.1° | 0.1° |
| C17 | C4 | C3 | C2 | 0.5° | 0.2° |
| C4 | C17 | C18 | O2 | 179.5° | 180.0° |
| C17 | C4 | N1 | HN1 | 30.6° | 39.5° |
| C17 | C4 | C3 | H3 | 179.5° | 179.7° |
| C3 | C4 | C17 | C18 | 0.3° | 0.2° |
| C4 | C3 | C2 | C20 | 0.2° | 0.0° |
| C4 | C3 | C2 | O1 | 179.3° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | N1 | HN1 | 149.0° | 140.3° |
| C3 | C4 | C17 | H17 | 179.7° | 179.8° |
| C5 | N2 | C6 | C7 | 0.1° | 0.0° |
| N2 | C5 | N6 | C8 | 0.9° | 0.2° |
| N2 | C5 | N1 | HN1 | 1.2° | 174.6° |
| C5 | N2 | C6 | H6 | 179.9° | 179.8° |
| N6 | C5 | N2 | C6 | 0.6° | 0.3° |
| C5 | N6 | C8 | C7 | 0.7° | 0.0° |
| N6 | C5 | N1 | HN1 | 178.9° | 5.7° |
| C7 | C6 | N2 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | N6 | 0.2° | 0.3° |
| N2 | C6 | C7 | C8 | 0.0° | 0.2° |
| N2 | C6 | C7 | H7 | 179.9° | 180.0° |
| C7 | C8 | N3 | HN3 | 10.6° | 4.7° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| N6 | C8 | N3 | HN3 | 169.1° | 175.0° |
| N6 | C8 | C7 | H7 | 179.8° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C16 | C15 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | N3 | HN3 | 120.1° | 36.9° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C16 | H16 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C12 | C15 | 0.1° | 0.0° |
| C11 | C10 | C9 | C16 | 0.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | N4 | 179.6° | 180.0° |
| C13 | C12 | C15 | C11 | 179.9° | 180.0° |
| C13 | C12 | C15 | N5 | 0.0° | 0.1° |
| C13 | C12 | C15 | C16 | 179.9° | 180.0° |
| C12 | C13 | N4 | N5 | 0.1° | 0.0° |
| C13 | C12 | C11 | H11 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 66.8° | 90.0° |
| C12 | C13 | C14 | H14A | 53.2° | 150.0° |
| C12 | C13 | C14 | H14B | 173.2° | 30.0° |
| C14 | C13 | C12 | C15 | 179.7° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | N4 | N5 | 179.8° | 180.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.1° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| N4 | C13 | C12 | C15 | 0.1° | 0.0° |
| C13 | N4 | N5 | C15 | 0.1° | 0.1° |
| N4 | C13 | C12 | C11 | 179.7° | 180.0° |
| N4 | C13 | C14 | H14 | 113.6° | 90.0° |
| N4 | C13 | C14 | H14A | 126.4° | 30.1° |
| N4 | C13 | C14 | H14B | 6.4° | 150.0° |
| C13 | N4 | N5 | HN5 | 179.9° | 180.0° |
| C12 | C15 | N5 | C16 | 179.9° | 179.9° |
| C12 | C15 | C16 | C9 | 0.1° | 0.1° |
| C12 | C15 | N5 | N4 | 0.1° | 0.1° |
| C15 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C15 | N5 | HN5 | 179.9° | 180.0° |
| C12 | C15 | C16 | H16 | 179.9° | 180.0° |
| N5 | C15 | C16 | C9 | 179.8° | 179.9° |
| N5 | C15 | C12 | C11 | 179.8° | 180.0° |
| C15 | N5 | N4 | HN5 | 180.0° | 179.9° |
| N5 | C15 | C16 | H16 | 0.2° | 0.1° |
| C15 | C16 | C9 | H16 | 180.0° | 180.0° |
| C16 | C15 | C12 | C11 | 0.1° | 0.1° |
| C16 | C15 | N5 | N4 | 179.9° | 180.0° |
| C16 | C15 | N5 | HN5 | 0.2° | 0.1° |
| C17 | C18 | C20 | C2 | 0.4° | 0.3° |
| C17 | C18 | C20 | O2 | 179.4° | 179.9° |
| C17 | C18 | C20 | O3 | 179.1° | 180.0° |
| C17 | C18 | O2 | C19 | 41.2° | 0.0° |
| C2 | C20 | C18 | O3 | 179.5° | 179.7° |
| C2 | C20 | O3 | C21 | 117.5° | 90.0° |
| C20 | C2 | O1 | C1 | 111.7° | 180.0° |
| C20 | C2 | O1 | C3 | 179.5° | 179.8° |
| C2 | C20 | C18 | O2 | 179.8° | 179.8° |
| C20 | C2 | C3 | H3 | 179.8° | 180.0° |
| C18 | C20 | O3 | C21 | 63.0° | 90.3° |
| C18 | C20 | C2 | O1 | 179.7° | 179.9° |
| C18 | C20 | C2 | C3 | 0.3° | 0.3° |
| C20 | C18 | O2 | C19 | 139.4° | 179.9° |
| C20 | C18 | C17 | H17 | 179.9° | 179.9° |
| O3 | C20 | C2 | O1 | 0.2° | 0.3° |
| O3 | C20 | C2 | C3 | 179.3° | 180.0° |
| O3 | C20 | C18 | O2 | 0.2° | 0.1° |
| C20 | O3 | C21 | H21 | 160.9° | 60.0° |
| C20 | O3 | C21 | H21A | 79.1° | 60.0° |
| C20 | O3 | C21 | H21B | 40.9° | 179.9° |
| O3 | C21 | H21 | H21A | 120.0° | 120.0° |
| O3 | C21 | H21 | H21B | 120.0° | 120.0° |
| O3 | C21 | H21A | H21B | 120.0° | 120.1° |
| C1 | O1 | C2 | C3 | 68.8° | 0.2° |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | O1 | C1 | H1 | 101.2° | 60.0° |
| C2 | O1 | C1 | H1A | 138.7° | 60.0° |
| C2 | O1 | C1 | H1B | 18.8° | 180.0° |
| O1 | C2 | C3 | H3 | 0.7° | 0.3° |
| C16 | C9 | N3 | HN3 | 59.6° | 143.1° |
| C16 | C9 | C10 | H10 | 179.8° | 179.7° |
| C12 | C11 | C10 | H10 | 179.8° | 179.7° |
| O2 | C18 | C17 | H17 | 0.5° | 0.0° |
| C18 | O2 | C19 | H19 | 97.5° | 60.0° |
| C18 | O2 | C19 | H19A | 142.5° | 60.0° |
| C18 | O2 | C19 | H19B | 22.5° | 180.0° |
| O2 | C19 | H19 | H19A | 120.0° | 120.0° |
| O2 | C19 | H19 | H19B | 120.0° | 120.0° |
| O2 | C19 | H19A | H19B | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.2° |
| H10 | C10 | C11 | H11 | 0.2° | 0.3° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 119.9° | 119.9° |
| H19 | C19 | H19A | H19B | 120.0° | 120.1° |
