352
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C13 | sing | 1.53Å | 1.59Å | |
| C1 | O20 | sing | 1.43Å | 1.42Å | |
| C1 | C21 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | F18 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.54Å | |
| N9 | C10 | sing | 1.47Å | 1.50Å | |
| N9 | C11 | sing | 1.36Å | 1.43Å | |
| C10 | C19 | sing | 1.53Å | 1.53Å | |
| C11 | S12 | sing | 1.72Å | 1.79Å | |
| C11 | N15 | doub | 1.31Å | 1.36Å | |
| S12 | C13 | sing | 1.83Å | 1.80Å | |
| C13 | C14 | sing | 1.51Å | 1.57Å | |
| C13 | C17 | sing | 1.53Å | 1.56Å | |
| C14 | N15 | sing | 1.31Å | 1.36Å | |
| C14 | O16 | doub | 1.22Å | 1.24Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C13 | 110.6° | 109.5° |
| C2 | C1 | O20 | 111.6° | 109.5° |
| C2 | C1 | C21 | 104.6° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H2A | 109.5° | 109.5° |
| C1 | C2 | H2B | 109.5° | 109.5° |
| C13 | C1 | O20 | 114.7° | 109.5° |
| C13 | C1 | C21 | 113.2° | 109.5° |
| C1 | C13 | S12 | 107.2° | 110.8° |
| C1 | C13 | C14 | 110.1° | 110.8° |
| C1 | C13 | C17 | 116.6° | 110.7° |
| O20 | C1 | C21 | 101.4° | 109.4° |
| C1 | O20 | HO20 | 109.5° | 114.0° |
| C1 | C21 | H21 | 109.5° | 109.5° |
| C1 | C21 | H21A | 109.5° | 109.4° |
| C1 | C21 | H21B | 109.4° | 109.5° |
| C4 | C3 | C8 | 122.2° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C4 | C3 | H3 | 118.9° | 120.1° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C3 | C8 | C7 | 118.3° | 120.1° |
| C3 | C8 | C10 | 118.8° | 120.0° |
| C8 | C3 | H3 | 118.9° | 119.9° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | F18 | 114.8° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C6 | C5 | F18 | 124.7° | 120.0° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | H6 | 120.4° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.1° |
| C7 | C8 | C10 | 122.9° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C8 | C10 | N9 | 115.8° | 109.5° |
| C8 | C10 | C19 | 111.1° | 109.5° |
| C8 | C10 | H10 | 102.3° | 109.5° |
| C10 | N9 | C11 | 119.3° | 120.0° |
| N9 | C10 | C19 | 103.6° | 109.4° |
| C10 | N9 | HN9 | 120.3° | 120.0° |
| N9 | C10 | H10 | 109.9° | 109.5° |
| N9 | C11 | S12 | 126.6° | 125.7° |
| N9 | C11 | N15 | 123.5° | 125.7° |
| C11 | N9 | HN9 | 120.3° | 120.0° |
| C19 | C10 | H10 | 114.7° | 109.4° |
| C10 | C19 | H19 | 109.5° | 109.5° |
| C10 | C19 | H19A | 109.5° | 109.5° |
| C10 | C19 | H19B | 109.4° | 109.5° |
| S12 | C11 | N15 | 109.8° | 108.7° |
| C11 | S12 | C13 | 94.0° | 94.3° |
| C11 | N15 | C14 | 119.4° | 122.1° |
| S12 | C13 | C14 | 104.9° | 102.4° |
| S12 | C13 | C17 | 109.1° | 110.8° |
| C14 | C13 | C17 | 108.2° | 111.0° |
| C13 | C14 | N15 | 111.6° | 112.5° |
| C13 | C14 | O16 | 122.2° | 123.7° |
| C13 | C17 | H17 | 109.5° | 109.5° |
| C13 | C17 | H17A | 109.5° | 109.5° |
| C13 | C17 | H17B | 109.5° | 109.5° |
| N15 | C14 | O16 | 126.1° | 123.8° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C13 | O20 | 127.3° | 120.0° |
| C2 | C1 | C13 | C21 | 117.0° | 120.0° |
| C2 | C1 | O20 | C21 | 110.9° | 120.0° |
| C2 | C1 | C13 | S12 | 60.6° | 64.3° |
| C2 | C1 | C13 | C14 | 53.0° | 48.7° |
| C2 | C1 | C13 | C17 | 176.8° | 172.3° |
| C1 | C2 | H2 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2B | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 120.0° | 120.0° |
| C2 | C1 | O20 | HO20 | 107.1° | 60.0° |
| C2 | C1 | C21 | H21 | 39.0° | 60.0° |
| C2 | C1 | C21 | H21A | 81.0° | 180.0° |
| C2 | C1 | C21 | H21B | 159.0° | 60.0° |
| C13 | C1 | O20 | C21 | 122.3° | 120.0° |
| C1 | C13 | S12 | C11 | 120.2° | 118.3° |
| C1 | C13 | S12 | C14 | 117.1° | 118.3° |
| C1 | C13 | S12 | C17 | 127.1° | 123.3° |
| C1 | C13 | C14 | C17 | 128.5° | 123.5° |
| C1 | C13 | C14 | N15 | 115.5° | 118.0° |
| C1 | C13 | C14 | O16 | 64.4° | 61.8° |
| C13 | C1 | C2 | H2 | 162.0° | 60.0° |
| C13 | C1 | C2 | H2A | 78.0° | 180.0° |
| C13 | C1 | C2 | H2B | 42.0° | 60.0° |
| C1 | C13 | C17 | H17 | 164.7° | 60.0° |
| C1 | C13 | C17 | H17A | 44.8° | 180.0° |
| C1 | C13 | C17 | H17B | 75.3° | 60.0° |
| C13 | C1 | O20 | HO20 | 126.1° | 180.0° |
| C13 | C1 | C21 | H21 | 81.5° | 60.0° |
| C13 | C1 | C21 | H21A | 158.5° | 60.0° |
| C13 | C1 | C21 | H21B | 38.5° | 180.0° |
| O20 | C1 | C13 | S12 | 172.1° | 55.7° |
| O20 | C1 | C13 | C14 | 74.3° | 168.7° |
| O20 | C1 | C13 | C17 | 49.5° | 67.7° |
| O20 | C1 | C2 | H2 | 33.0° | 180.0° |
| O20 | C1 | C2 | H2A | 153.0° | 60.0° |
| O20 | C1 | C2 | H2B | 87.0° | 60.0° |
| O20 | C1 | C21 | H21 | 155.2° | 180.0° |
| O20 | C1 | C21 | H21A | 35.2° | 60.0° |
| O20 | C1 | C21 | H21B | 84.8° | 60.0° |
| C21 | C1 | C13 | S12 | 56.4° | 175.7° |
| C21 | C1 | C13 | C14 | 170.0° | 71.3° |
| C21 | C1 | C13 | C17 | 66.2° | 52.3° |
| C21 | C1 | C2 | H2 | 75.8° | 60.0° |
| C21 | C1 | C2 | H2A | 44.2° | 60.0° |
| C21 | C1 | C2 | H2B | 164.2° | 180.0° |
| C21 | C1 | O20 | HO20 | 3.8° | 60.0° |
| C1 | C21 | H21 | H21A | 120.0° | 120.0° |
| C1 | C21 | H21 | H21B | 120.0° | 120.0° |
| C1 | C21 | H21A | H21B | 120.0° | 120.0° |
| C4 | C3 | C8 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | F18 | 178.5° | 180.0° |
| C4 | C3 | C8 | C7 | 2.5° | 0.0° |
| C4 | C3 | C8 | C10 | 176.4° | 180.0° |
| C8 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C8 | C7 | C6 | 1.2° | NaN° |
| C3 | C8 | C7 | C10 | 178.9° | 180.0° |
| C3 | C8 | C10 | N9 | 40.3° | 140.0° |
| C3 | C8 | C10 | C19 | 77.5° | 100.0° |
| C8 | C3 | C4 | H4 | 178.9° | 180.0° |
| C3 | C8 | C7 | H7 | 178.8° | 180.0° |
| C3 | C8 | C10 | H10 | 159.7° | 20.0° |
| C4 | C5 | C6 | F18 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.7° | 0.0° |
| C5 | C4 | C3 | H3 | 178.9° | 179.7° |
| C4 | C5 | C6 | H6 | 177.3° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.3° | 0.0° |
| C6 | C5 | C4 | H4 | 178.5° | 180.0° |
| C5 | C6 | C7 | H7 | 178.7° | 180.0° |
| F18 | C5 | C6 | C7 | 177.3° | 180.0° |
| F18 | C5 | C4 | H4 | 1.5° | 0.0° |
| F18 | C5 | C6 | H6 | 2.7° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 177.6° | 180.0° |
| C7 | C8 | C10 | N9 | 140.8° | 40.0° |
| C7 | C8 | C10 | C19 | 101.4° | 80.0° |
| C7 | C8 | C3 | H3 | 177.5° | 179.7° |
| C8 | C7 | C6 | H6 | 178.7° | 180.0° |
| C7 | C8 | C10 | H10 | 21.4° | 160.0° |
| C8 | C10 | N9 | C19 | 121.8° | 120.0° |
| C8 | C10 | N9 | H10 | 115.2° | 120.1° |
| C8 | C10 | N9 | C11 | 66.3° | 155.0° |
| C8 | C10 | C19 | H10 | 115.3° | 120.0° |
| C10 | C8 | C3 | H3 | 3.6° | 0.3° |
| C10 | C8 | C7 | H7 | 2.3° | 0.0° |
| C8 | C10 | N9 | HN9 | 113.7° | 24.9° |
| C8 | C10 | C19 | H19 | 39.8° | 60.0° |
| C8 | C10 | C19 | H19A | 80.2° | 180.0° |
| C8 | C10 | C19 | H19B | 159.8° | 60.0° |
| C10 | N9 | C11 | HN9 | 180.0° | 179.9° |
| N9 | C10 | C19 | H10 | 119.7° | 120.0° |
| C10 | N9 | C11 | S12 | 22.2° | 180.0° |
| C10 | N9 | C11 | N15 | 162.5° | 0.4° |
| N9 | C10 | C19 | H19 | 85.1° | 180.0° |
| N9 | C10 | C19 | H19A | 154.9° | 60.0° |
| N9 | C10 | C19 | H19B | 34.9° | 60.0° |
| C11 | N9 | C10 | C19 | 171.9° | 85.0° |
| N9 | C11 | S12 | N15 | 175.9° | 179.7° |
| N9 | C11 | S12 | C13 | 170.5° | 180.0° |
| N9 | C11 | N15 | C14 | 169.6° | 179.8° |
| C11 | N9 | C10 | H10 | 48.9° | 34.9° |
| C19 | C10 | N9 | HN9 | 8.1° | 95.0° |
| C10 | C19 | H19 | H19A | 120.0° | 120.0° |
| C10 | C19 | H19 | H19B | 120.0° | 120.0° |
| C10 | C19 | H19A | H19B | 120.0° | 120.0° |
| C11 | S12 | C13 | C14 | 3.1° | 0.0° |
| C11 | S12 | C13 | C17 | 112.7° | 118.4° |
| S12 | C11 | N15 | C14 | 6.4° | 0.5° |
| S12 | C11 | N9 | HN9 | 157.8° | 0.1° |
| N15 | C11 | S12 | C13 | 5.4° | 0.3° |
| C11 | N15 | C14 | C13 | 4.0° | 0.6° |
| C11 | N15 | C14 | O16 | 176.2° | 179.7° |
| N15 | C11 | N9 | HN9 | 17.5° | 179.7° |
| S12 | C13 | C14 | C17 | 116.4° | 118.3° |
| S12 | C13 | C14 | N15 | 0.4° | 0.3° |
| S12 | C13 | C14 | O16 | 179.4° | 180.0° |
| S12 | C13 | C17 | H17 | 43.2° | 176.6° |
| S12 | C13 | C17 | H17A | 76.8° | 56.6° |
| S12 | C13 | C17 | H17B | 163.2° | 63.4° |
| C13 | C14 | N15 | O16 | 179.8° | 179.8° |
| C14 | C13 | C17 | H17 | 70.5° | 63.5° |
| C14 | C13 | C17 | H17A | 169.5° | 56.5° |
| C14 | C13 | C17 | H17B | 49.5° | 176.5° |
| C17 | C13 | C14 | N15 | 116.0° | 118.6° |
| C17 | C13 | C14 | O16 | 64.1° | 61.7° |
| C13 | C17 | H17 | H17A | 120.0° | 120.0° |
| C13 | C17 | H17 | H17B | 120.0° | 120.1° |
| C13 | C17 | H17A | H17B | 120.0° | 120.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 1.1° | 0.3° |
| H6 | C6 | C7 | H7 | 1.3° | 0.0° |
| HN9 | N9 | C10 | H10 | 131.1° | 145.0° |
| H10 | C10 | C19 | H19 | 155.1° | 60.0° |
| H10 | C10 | C19 | H19A | 35.1° | 60.0° |
| H10 | C10 | C19 | H19B | 84.9° | 180.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
