S79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C27 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C21 | C23 | doub | 1.41Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.42Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.36Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C20 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.36Å | 1.40Å | Aromatic |
| C17 | N4 | sing | 1.46Å | 1.45Å | |
| N4 | C9 | sing | 1.38Å | 1.35Å | |
| C9 | N3 | sing | 1.37Å | 1.28Å | Aromatic |
| C9 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C6 | sing | 1.38Å | 1.33Å | Aromatic |
| N5 | C1 | sing | 1.36Å | 1.50Å | Aromatic |
| C6 | C1 | doub | 1.41Å | 1.20Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.51Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.51Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.36Å | 1.35Å | |
| C3 | C7 | sing | 1.47Å | 1.40Å | |
| N2 | C8 | doub | 1.31Å | 1.35Å | |
| C7 | O1 | doub | 1.22Å | 1.39Å | |
| C7 | N6 | sing | 1.35Å | 1.35Å | |
| C8 | N6 | sing | 1.37Å | 1.35Å | |
| C8 | N1 | sing | 1.37Å | 1.42Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C27 | C19 | 119.7° | 121.0° |
| C27 | C22 | C21 | 120.3° | 119.6° |
| C27 | C22 | H22 | 119.8° | 120.2° |
| C22 | C27 | H27 | 120.2° | 119.5° |
| C27 | C19 | C18 | 119.8° | 120.9° |
| C19 | C27 | H27 | 120.1° | 119.5° |
| C27 | C19 | H19 | 120.1° | 119.5° |
| C22 | C21 | C23 | 119.7° | 121.3° |
| C22 | C21 | C20 | 120.2° | 119.4° |
| C21 | C22 | H22 | 119.8° | 120.2° |
| C19 | C18 | C20 | 120.7° | 119.7° |
| C19 | C18 | C17 | 117.9° | 120.2° |
| C18 | C19 | H19 | 120.1° | 119.5° |
| C23 | C21 | C20 | 120.1° | 119.3° |
| C21 | C23 | C24 | 120.6° | 119.6° |
| C21 | C23 | H23 | 119.7° | 120.2° |
| C21 | C20 | C18 | 119.2° | 119.3° |
| C21 | C20 | C26 | 119.2° | 119.4° |
| C23 | C24 | C25 | 119.4° | 121.0° |
| C23 | C24 | H24 | 120.3° | 119.5° |
| C24 | C23 | H23 | 119.7° | 120.2° |
| C20 | C18 | C17 | 121.4° | 120.2° |
| C18 | C20 | C26 | 121.6° | 121.3° |
| C18 | C17 | N4 | 109.9° | 109.5° |
| C18 | C17 | H171 | 109.3° | 109.5° |
| C18 | C17 | H172 | 109.2° | 109.5° |
| C20 | C26 | C25 | 120.7° | 119.6° |
| C20 | C26 | H26 | 119.7° | 120.2° |
| C24 | C25 | C26 | 120.1° | 121.0° |
| C24 | C25 | H25 | 119.9° | 119.5° |
| C25 | C24 | H24 | 120.3° | 119.5° |
| C25 | C26 | H26 | 119.7° | 120.2° |
| C26 | C25 | H25 | 120.0° | 119.5° |
| C17 | N4 | C9 | 114.7° | 120.0° |
| C17 | N4 | HN4 | 107.8° | 119.9° |
| N4 | C17 | H171 | 109.3° | 109.5° |
| N4 | C17 | H172 | 109.2° | 109.5° |
| N4 | C9 | N3 | 123.0° | 125.0° |
| N4 | C9 | N5 | 120.0° | 125.0° |
| C9 | N4 | HN4 | 107.8° | 120.0° |
| N3 | C9 | N5 | 116.9° | 110.0° |
| C9 | N3 | C6 | 105.6° | 107.4° |
| C9 | N3 | HN3 | 127.2° | 126.3° |
| C9 | N5 | C1 | 95.1° | 109.6° |
| N3 | C6 | C1 | 110.8° | 106.0° |
| N3 | C6 | C5 | 125.0° | 133.3° |
| C6 | N3 | HN3 | 127.2° | 126.3° |
| N5 | C1 | C6 | 111.6° | 107.0° |
| N5 | C1 | C2 | 123.3° | 133.0° |
| C1 | C6 | C5 | 124.2° | 120.6° |
| C6 | C1 | C2 | 125.1° | 120.0° |
| C6 | C5 | C4 | 116.6° | 119.8° |
| C6 | C5 | H5 | 121.7° | 120.1° |
| C1 | C2 | C3 | 116.7° | 119.5° |
| C1 | C2 | H2 | 121.6° | 120.2° |
| C5 | C4 | C3 | 119.1° | 119.7° |
| C5 | C4 | N2 | 121.3° | 121.2° |
| C4 | C5 | H5 | 121.7° | 120.1° |
| C2 | C3 | C4 | 118.3° | 120.4° |
| C2 | C3 | C7 | 122.5° | 121.5° |
| C3 | C2 | H2 | 121.7° | 120.2° |
| C3 | C4 | N2 | 119.6° | 119.0° |
| C4 | C3 | C7 | 119.3° | 118.1° |
| C4 | N2 | C8 | 119.5° | 121.5° |
| C3 | C7 | O1 | 119.8° | 121.2° |
| C3 | C7 | N6 | 119.4° | 117.6° |
| N2 | C8 | N6 | 122.5° | 123.1° |
| N2 | C8 | N1 | 118.3° | 118.4° |
| O1 | C7 | N6 | 120.8° | 121.2° |
| C7 | N6 | C8 | 119.7° | 120.6° |
| C7 | N6 | HN6 | 120.2° | 119.7° |
| N6 | C8 | N1 | 119.2° | 118.4° |
| C8 | N6 | HN6 | 120.1° | 119.7° |
| C8 | N1 | HN11 | 110.6° | 120.0° |
| C8 | N1 | HN12 | 124.7° | 120.0° |
| HN11 | N1 | HN12 | 124.7° | 120.0° |
| H171 | C17 | H172 | 109.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C27 | C19 | H27 | 180.0° | 179.9° |
| C27 | C22 | C21 | H22 | 180.0° | 180.0° |
| C22 | C27 | C19 | C18 | 0.4° | 0.4° |
| C27 | C22 | C21 | C23 | 179.9° | 179.9° |
| C27 | C22 | C21 | C20 | 0.4° | 0.0° |
| C22 | C27 | C19 | H19 | 179.6° | 180.0° |
| C19 | C27 | C22 | C21 | 0.1° | 0.2° |
| C27 | C19 | C18 | H19 | 180.0° | 179.6° |
| C27 | C19 | C18 | C20 | 0.6° | 0.5° |
| C27 | C19 | C18 | C17 | 179.7° | 179.8° |
| C19 | C27 | C22 | H22 | 179.9° | 179.8° |
| C22 | C21 | C23 | C20 | 179.5° | 179.9° |
| C22 | C21 | C23 | C24 | 179.9° | 179.9° |
| C22 | C21 | C20 | C18 | 0.2° | 0.1° |
| C22 | C21 | C20 | C26 | 180.0° | 180.0° |
| C22 | C21 | C23 | H23 | 0.0° | 0.1° |
| C21 | C22 | C27 | H27 | 179.9° | 180.0° |
| C19 | C18 | C20 | C21 | 0.3° | 0.3° |
| C19 | C18 | C20 | C17 | 179.1° | 179.7° |
| C19 | C18 | C20 | C26 | 179.4° | 179.8° |
| C19 | C18 | C17 | N4 | 120.3° | 100.3° |
| C19 | C18 | C17 | H171 | 119.7° | 139.7° |
| C19 | C18 | C17 | H172 | 0.5° | 19.8° |
| C18 | C19 | C27 | H27 | 179.6° | 179.7° |
| C21 | C23 | C24 | H23 | 180.0° | 179.9° |
| C23 | C21 | C20 | C18 | 179.7° | 180.0° |
| C23 | C21 | C20 | C26 | 0.6° | 0.1° |
| C21 | C23 | C24 | C25 | 0.6° | 0.0° |
| C21 | C23 | C24 | H24 | 179.4° | 179.9° |
| C23 | C21 | C22 | H22 | 0.1° | 0.1° |
| C20 | C21 | C23 | C24 | 0.5° | 0.0° |
| C21 | C20 | C18 | C26 | 179.7° | 180.0° |
| C21 | C20 | C18 | C17 | 179.4° | 180.0° |
| C21 | C20 | C26 | C25 | 0.8° | 0.1° |
| C21 | C20 | C26 | H26 | 179.2° | 180.0° |
| C20 | C21 | C23 | H23 | 179.5° | 180.0° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.8° | 0.0° |
| C23 | C24 | C25 | H25 | 179.3° | 180.0° |
| C18 | C20 | C26 | C25 | 179.5° | 180.0° |
| C20 | C18 | C17 | N4 | 60.6° | 80.0° |
| C20 | C18 | C17 | H171 | 59.4° | 40.0° |
| C20 | C18 | C17 | H172 | 179.6° | 160.0° |
| C18 | C20 | C26 | H26 | 0.5° | 0.0° |
| C20 | C18 | C19 | H19 | 179.4° | 179.9° |
| C17 | C18 | C20 | C26 | 0.4° | 0.0° |
| C18 | C17 | N4 | H171 | 120.0° | 120.0° |
| C18 | C17 | N4 | H172 | 119.8° | 120.0° |
| C18 | C17 | N4 | C9 | 154.5° | 180.0° |
| C18 | C17 | N4 | HN4 | 85.5° | 0.0° |
| C18 | C17 | H171 | H172 | 119.8° | 120.0° |
| C17 | C18 | C19 | H19 | 0.3° | 0.2° |
| C20 | C26 | C25 | C24 | 0.9° | 0.0° |
| C20 | C26 | C25 | H26 | 180.0° | 179.9° |
| C20 | C26 | C25 | H25 | 179.1° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | H26 | 179.1° | 180.0° |
| C25 | C24 | C23 | H23 | 179.4° | 179.9° |
| C26 | C25 | C24 | H24 | 179.2° | 179.9° |
| C17 | N4 | C9 | HN4 | 120.0° | 179.9° |
| C17 | N4 | C9 | N3 | 21.9° | 0.1° |
| C17 | N4 | C9 | N5 | 157.8° | 180.0° |
| N4 | C17 | H171 | H172 | 119.8° | 120.0° |
| N4 | C9 | N3 | N5 | 179.7° | 179.9° |
| N4 | C9 | N3 | C6 | 179.3° | 180.0° |
| N4 | C9 | N5 | C1 | 180.0° | 179.9° |
| N4 | C9 | N3 | HN3 | 0.7° | 0.1° |
| C9 | N4 | C17 | H171 | 34.4° | 60.0° |
| C9 | N4 | C17 | H172 | 85.7° | 60.0° |
| C9 | N3 | C6 | HN3 | 180.0° | 179.9° |
| N3 | C9 | N5 | C1 | 0.3° | 0.1° |
| C9 | N3 | C6 | C1 | 1.3° | 0.1° |
| C9 | N3 | C6 | C5 | 180.0° | 180.0° |
| N3 | C9 | N4 | HN4 | 98.1° | 180.0° |
| N5 | C9 | N3 | C6 | 0.9° | 0.1° |
| C9 | N5 | C1 | C6 | 0.6° | 0.0° |
| C9 | N5 | C1 | C2 | 179.7° | 180.0° |
| N5 | C9 | N3 | HN3 | 179.0° | 180.0° |
| N5 | C9 | N4 | HN4 | 82.1° | 0.1° |
| N3 | C6 | C1 | N5 | 1.2° | 0.1° |
| N3 | C6 | C1 | C5 | 178.7° | 179.9° |
| N3 | C6 | C1 | C2 | 179.7° | 179.9° |
| N3 | C6 | C5 | C4 | 178.9° | 180.0° |
| N3 | C6 | C5 | H5 | 1.1° | 0.0° |
| N5 | C1 | C6 | C2 | 179.1° | 180.0° |
| N5 | C1 | C6 | C5 | 179.9° | 180.0° |
| N5 | C1 | C2 | C3 | 180.0° | 180.0° |
| N5 | C1 | C2 | H2 | 0.0° | 0.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C1 | C6 | N3 | HN3 | 178.6° | 180.0° |
| C6 | C1 | C2 | H2 | 179.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.0° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | N2 | 179.8° | 180.0° |
| C5 | C6 | N3 | HN3 | 0.0° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | C7 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | N2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C7 | 179.9° | 180.0° |
| C5 | C4 | N2 | C8 | 179.6° | 180.0° |
| C2 | C3 | C4 | C7 | 179.8° | 180.0° |
| C2 | C3 | C4 | N2 | 179.9° | 179.9° |
| C2 | C3 | C7 | O1 | 0.8° | 0.1° |
| C2 | C3 | C7 | N6 | 179.5° | 179.9° |
| C3 | C4 | N2 | C8 | 0.4° | 0.1° |
| C4 | C3 | C7 | O1 | 179.4° | 180.0° |
| C4 | C3 | C7 | N6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 179.6° | 179.9° |
| N2 | C4 | C3 | C7 | 0.1° | 0.0° |
| C4 | N2 | C8 | N6 | 0.4° | 0.0° |
| C4 | N2 | C8 | N1 | 179.8° | 179.7° |
| N2 | C4 | C5 | H5 | 0.2° | 0.1° |
| C3 | C7 | O1 | N6 | 179.7° | 180.0° |
| C3 | C7 | N6 | C8 | 0.3° | 0.0° |
| C7 | C3 | C2 | H2 | 0.6° | 0.1° |
| C3 | C7 | N6 | HN6 | 179.7° | 179.7° |
| N2 | C8 | N6 | C7 | 0.0° | 0.0° |
| N2 | C8 | N6 | N1 | 179.3° | 179.7° |
| N2 | C8 | N1 | HN11 | 0.3° | 179.7° |
| N2 | C8 | N1 | HN12 | 179.7° | 0.0° |
| N2 | C8 | N6 | HN6 | 179.9° | 179.7° |
| O1 | C7 | N6 | C8 | 179.4° | 180.0° |
| O1 | C7 | N6 | HN6 | 0.6° | 0.3° |
| C7 | N6 | C8 | HN6 | 180.0° | 179.7° |
| C7 | N6 | C8 | N1 | 179.4° | 179.7° |
| N6 | C8 | N1 | HN11 | 179.7° | 0.0° |
| N6 | C8 | N1 | HN12 | 0.3° | 179.8° |
| C8 | N1 | HN11 | HN12 | 180.0° | 179.8° |
| N1 | C8 | N6 | HN6 | 0.6° | 0.0° |
| HN4 | N4 | C17 | H171 | 154.5° | 120.0° |
| HN4 | N4 | C17 | H172 | 34.3° | 120.0° |
| H26 | C26 | C25 | H25 | 0.9° | 0.1° |
| H25 | C25 | C24 | H24 | 0.7° | 0.0° |
| H24 | C24 | C23 | H23 | 0.6° | 0.0° |
| H22 | C22 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C19 | H19 | 0.4° | 0.1° |
