P54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | N5 | sing | 1.34Å | 1.35Å | Aromatic |
| N4 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| N4 | C12 | sing | 1.46Å | 1.47Å | |
| N5 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | C1 | sing | 1.35Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.34Å | Aromatic |
| N9 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| S10 | C8 | sing | 1.76Å | 1.75Å | |
| S10 | C17 | sing | 1.76Å | 1.72Å | |
| N11 | C3 | sing | 1.37Å | 1.36Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.47Å | 1.51Å | |
| C16 | C15 | trip | 1.17Å | 1.32Å | |
| C16 | H16 | sing | 1.05Å | 1.06Å | |
| C17 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C24 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C21 | sing | 1.51Å | 1.51Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 117.6° | 118.4° |
| C1 | C3 | N5 | 118.6° | 119.2° |
| C3 | C1 | N7 | 134.4° | 135.1° |
| C1 | C3 | N11 | 121.3° | 120.4° |
| C1 | C2 | N4 | 122.3° | 118.4° |
| C2 | C1 | N7 | 107.9° | 106.5° |
| C1 | C2 | N9 | 110.4° | 106.6° |
| C2 | N4 | C6 | 118.4° | 119.7° |
| C2 | N4 | C12 | 122.0° | 120.1° |
| N4 | C2 | N9 | 127.3° | 135.0° |
| C3 | N5 | C6 | 121.8° | 121.9° |
| N5 | C3 | N11 | 120.1° | 120.4° |
| C6 | N4 | C12 | 119.6° | 120.1° |
| N4 | C6 | N5 | 121.4° | 122.4° |
| N4 | C6 | H6 | 119.3° | 118.8° |
| N4 | C12 | H12 | 108.7° | 109.5° |
| N4 | C12 | H12A | 108.7° | 109.5° |
| N4 | C12 | C13 | 111.8° | 109.5° |
| N5 | C6 | H6 | 119.3° | 118.8° |
| C1 | N7 | C8 | 103.4° | 108.1° |
| N7 | C8 | N9 | 115.9° | 110.0° |
| N7 | C8 | S10 | 122.4° | 125.0° |
| C8 | N9 | C2 | 102.3° | 108.7° |
| N9 | C8 | S10 | 121.7° | 125.0° |
| C8 | S10 | C17 | 105.7° | 103.0° |
| S10 | C17 | C21 | 118.9° | 120.1° |
| S10 | C17 | C18 | 122.7° | 120.1° |
| C3 | N11 | HN11 | 109.5° | 120.0° |
| C3 | N11 | HN1A | 109.5° | 120.0° |
| HN11 | N11 | HN1A | 109.4° | 120.0° |
| H12 | C12 | H12A | 110.2° | 109.5° |
| H12 | C12 | C13 | 108.7° | 109.5° |
| H12A | C12 | C13 | 108.7° | 109.4° |
| C12 | C13 | H13 | 108.1° | 109.5° |
| C12 | C13 | H13A | 108.1° | 109.4° |
| C12 | C13 | C14 | 113.6° | 109.5° |
| H13 | C13 | H13A | 110.8° | 109.5° |
| H13 | C13 | C14 | 108.1° | 109.5° |
| H13A | C13 | C14 | 108.1° | 109.5° |
| C13 | C14 | H14 | 109.3° | 109.5° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| C13 | C14 | C15 | 109.8° | 109.5° |
| H14 | C14 | H14A | 109.6° | 109.5° |
| H14 | C14 | C15 | 109.4° | 109.4° |
| H14A | C14 | C15 | 109.4° | 109.4° |
| C14 | C15 | C16 | 121.9° | 180.0° |
| C15 | C16 | H16 | 180.0° | 180.0° |
| C21 | C17 | C18 | 118.4° | 119.8° |
| C17 | C21 | C22 | 120.7° | 119.9° |
| C17 | C21 | C23 | 121.6° | 120.0° |
| C17 | C18 | C19 | 120.4° | 119.9° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.1° |
| C18 | C19 | C20 | 120.4° | 120.1° |
| C18 | C19 | H19 | 119.8° | 119.9° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | C24 | 120.2° | 119.9° |
| C19 | C20 | C22 | 119.6° | 120.1° |
| C24 | C20 | C22 | 120.2° | 120.0° |
| C20 | C24 | H24 | 109.5° | 109.5° |
| C20 | C24 | H24A | 109.4° | 109.4° |
| C20 | C24 | H24B | 109.5° | 109.5° |
| C21 | C22 | C20 | 120.4° | 120.1° |
| C21 | C22 | H22 | 119.8° | 119.9° |
| C22 | C21 | C23 | 117.7° | 120.1° |
| C20 | C22 | H22 | 119.8° | 120.0° |
| C21 | C23 | H23 | 109.5° | 109.4° |
| C21 | C23 | H23A | 109.5° | 109.4° |
| C21 | C23 | H23B | 109.5° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.4° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| H24 | C24 | H24B | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | N7 | 180.0° | 179.7° |
| C3 | C1 | C2 | N4 | 0.2° | 0.0° |
| C1 | C3 | N5 | N11 | 179.5° | 180.0° |
| C1 | C3 | N5 | C6 | 0.6° | 0.1° |
| C3 | C1 | N7 | C8 | 179.6° | 180.0° |
| C3 | C1 | C2 | N9 | 179.6° | 180.0° |
| C1 | C3 | N11 | HN11 | 179.5° | 0.0° |
| C1 | C3 | N11 | HN1A | 59.5° | 179.9° |
| C1 | C2 | N4 | N9 | 179.4° | 180.0° |
| C2 | C1 | C3 | N5 | 0.6° | 0.0° |
| C1 | C2 | N4 | C6 | 0.8° | 0.0° |
| C1 | C2 | N4 | C12 | 179.7° | 179.9° |
| C2 | C1 | N7 | C8 | 0.4° | 0.3° |
| C1 | C2 | N9 | C8 | 0.1° | 0.1° |
| C2 | C1 | C3 | N11 | 179.9° | 179.9° |
| C2 | N4 | C6 | C12 | 179.5° | 180.0° |
| C2 | N4 | C6 | N5 | 0.8° | 0.1° |
| C2 | N4 | C6 | H6 | 179.2° | 180.0° |
| N4 | C2 | C1 | N7 | 179.8° | 179.7° |
| N4 | C2 | N9 | C8 | 179.6° | 179.9° |
| C2 | N4 | C12 | H12 | 40.6° | 150.0° |
| C2 | N4 | C12 | H12A | 160.6° | 30.0° |
| C2 | N4 | C12 | C13 | 79.4° | 90.0° |
| C3 | N5 | C6 | N4 | 0.0° | 0.1° |
| C3 | N5 | C6 | H6 | 180.0° | 180.0° |
| N5 | C3 | C1 | N7 | 179.5° | 179.7° |
| N5 | C3 | N11 | HN11 | 0.0° | 180.0° |
| N5 | C3 | N11 | HN1A | 120.0° | 0.1° |
| N4 | C6 | N5 | H6 | 180.0° | 179.9° |
| C6 | N4 | C2 | N9 | 179.8° | 179.9° |
| C6 | N4 | C12 | H12 | 138.9° | 30.0° |
| C6 | N4 | C12 | H12A | 18.9° | 150.0° |
| C6 | N4 | C12 | C13 | 101.1° | 90.0° |
| C12 | N4 | C6 | N5 | 179.7° | 179.9° |
| C12 | N4 | C6 | H6 | 0.3° | 0.0° |
| C12 | N4 | C2 | N9 | 0.3° | 0.1° |
| N4 | C12 | H12 | H12A | 119.0° | 120.0° |
| N4 | C12 | H12 | C13 | 121.9° | 120.0° |
| N4 | C12 | H12A | C13 | 121.9° | 120.0° |
| N4 | C12 | C13 | H13 | 65.0° | 60.0° |
| N4 | C12 | C13 | H13A | 175.0° | 60.0° |
| N4 | C12 | C13 | C14 | 55.0° | 180.0° |
| C6 | N5 | C3 | N11 | 179.8° | 179.9° |
| C1 | N7 | C8 | N9 | 0.3° | 0.3° |
| N7 | C1 | C2 | N9 | 0.3° | 0.2° |
| C1 | N7 | C8 | S10 | 179.0° | 180.0° |
| N7 | C1 | C3 | N11 | 0.0° | 0.3° |
| N7 | C8 | N9 | S10 | 178.7° | 179.8° |
| N7 | C8 | N9 | C2 | 0.1° | 0.1° |
| N7 | C8 | S10 | C17 | 108.2° | 5.1° |
| N9 | C8 | S10 | C17 | 70.5° | 175.1° |
| C2 | N9 | C8 | S10 | 178.8° | 179.9° |
| C8 | S10 | C17 | C21 | 134.1° | 76.3° |
| C8 | S10 | C17 | C18 | 46.0° | 104.0° |
| S10 | C17 | C21 | C18 | 179.9° | 179.7° |
| S10 | C17 | C18 | C19 | 179.7° | 179.9° |
| S10 | C17 | C18 | H18 | 0.3° | 0.0° |
| S10 | C17 | C21 | C22 | 179.9° | 179.8° |
| S10 | C17 | C21 | C23 | 0.2° | 0.0° |
| C3 | N11 | HN11 | HN1A | 120.0° | 179.9° |
| H12 | C12 | H12A | C13 | 119.0° | 120.0° |
| H12 | C12 | C13 | H13 | 55.0° | NaN° |
| H12 | C12 | C13 | H13A | 65.0° | 60.0° |
| H12 | C12 | C13 | C14 | 175.0° | 60.0° |
| H12A | C12 | C13 | H13 | 175.0° | 60.0° |
| H12A | C12 | C13 | H13A | 55.0° | 180.0° |
| H12A | C12 | C13 | C14 | 65.0° | 60.0° |
| C12 | C13 | H13 | H13A | 118.3° | 119.9° |
| C12 | C13 | H13 | C14 | 123.4° | 120.0° |
| C12 | C13 | H13A | C14 | 123.4° | 120.0° |
| C12 | C13 | C14 | H14 | 127.8° | 60.0° |
| C12 | C13 | C14 | H14A | 7.7° | 60.0° |
| C12 | C13 | C14 | C15 | 112.2° | 180.0° |
| H13 | C13 | H13A | C14 | 118.3° | 120.0° |
| H13 | C13 | C14 | H14 | 112.2° | 180.0° |
| H13 | C13 | C14 | H14A | 127.8° | 60.0° |
| H13 | C13 | C14 | C15 | 7.8° | 60.0° |
| H13A | C13 | C14 | H14 | 7.8° | 59.9° |
| H13A | C13 | C14 | H14A | 112.2° | 180.0° |
| H13A | C13 | C14 | C15 | 127.8° | 60.0° |
| C13 | C14 | H14 | H14A | 119.9° | 120.1° |
| C13 | C14 | H14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H14A | C15 | 120.2° | 120.0° |
| C13 | C14 | C15 | C16 | 92.1° | 12.2° |
| H14 | C14 | H14A | C15 | 119.9° | 119.9° |
| H14 | C14 | C15 | C16 | 147.9° | 107.9° |
| H14A | C14 | C15 | C16 | 27.9° | 132.2° |
| C14 | C15 | C16 | H16 | 3.0° | 101.2° |
| C21 | C17 | C18 | C19 | 0.2° | 0.2° |
| C21 | C17 | C18 | H18 | 179.8° | 179.7° |
| C17 | C21 | C22 | C23 | 179.9° | 179.7° |
| C17 | C21 | C22 | C20 | 0.1° | 0.5° |
| C17 | C21 | C22 | H22 | 179.9° | 179.9° |
| C17 | C21 | C23 | H23 | 90.0° | 90.0° |
| C17 | C21 | C23 | H23A | 149.9° | 150.0° |
| C17 | C21 | C23 | H23B | 29.9° | 30.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H19 | 179.6° | 179.9° |
| C18 | C17 | C21 | C22 | 0.0° | 0.5° |
| C18 | C17 | C21 | C23 | 179.9° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C24 | 179.7° | 180.0° |
| C18 | C19 | C20 | C22 | 0.3° | 0.0° |
| H18 | C18 | C19 | C20 | 179.6° | 180.0° |
| H18 | C18 | C19 | H19 | 0.4° | 0.0° |
| C19 | C20 | C24 | C22 | 179.9° | 180.0° |
| C19 | C20 | C22 | C21 | 0.1° | 0.2° |
| C19 | C20 | C22 | H22 | 179.9° | 179.8° |
| C19 | C20 | C24 | H24 | 90.0° | 90.1° |
| C19 | C20 | C24 | H24A | 150.0° | 150.0° |
| C19 | C20 | C24 | H24B | 30.0° | 30.0° |
| H19 | C19 | C20 | C24 | 0.3° | 0.1° |
| H19 | C19 | C20 | C22 | 179.7° | 179.9° |
| C24 | C20 | C22 | C21 | 180.0° | 179.8° |
| C24 | C20 | C22 | H22 | 0.0° | 0.2° |
| C20 | C24 | H24 | H24A | 120.0° | 119.9° |
| C20 | C24 | H24 | H24B | 120.0° | 120.1° |
| C20 | C24 | H24A | H24B | 120.0° | 120.0° |
| C21 | C22 | C20 | H22 | 180.0° | 179.5° |
| C22 | C21 | C23 | H23 | 90.1° | 89.7° |
| C22 | C21 | C23 | H23A | 29.9° | 30.2° |
| C22 | C21 | C23 | H23B | 150.0° | 150.2° |
| C20 | C22 | C21 | C23 | 179.9° | 179.7° |
| C22 | C20 | C24 | H24 | 90.1° | 89.9° |
| C22 | C20 | C24 | H24A | 29.9° | 30.0° |
| C22 | C20 | C24 | H24B | 150.0° | 150.0° |
| H22 | C22 | C21 | C23 | 0.1° | 0.2° |
| C21 | C23 | H23 | H23A | 120.0° | 119.9° |
| C21 | C23 | H23 | H23B | 120.0° | 120.0° |
| C21 | C23 | H23A | H23B | 120.0° | 120.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.1° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
