054
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C15 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C1 | sing | 1.37Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| N7 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| N7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.46Å | 1.42Å | Aromatic |
| C9 | N21 | sing | 1.39Å | 1.40Å | |
| C10 | C8 | sing | 1.46Å | 1.47Å | |
| O11 | C10 | doub | 1.22Å | 1.22Å | |
| O12 | C10 | sing | 1.35Å | 1.35Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C13 | N7 | sing | 1.46Å | 1.45Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C14 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | F32 | sing | 1.40Å | 1.35Å | |
| C15 | F33 | sing | 1.40Å | 1.35Å | |
| C15 | F34 | sing | 1.40Å | 1.35Å | |
| C16 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | C19 | sing | 1.32Å | 1.36Å | Aromatic |
| C19 | N35 | sing | 1.39Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | C24 | sing | 1.34Å | 1.41Å | |
| C22 | N21 | sing | 1.34Å | 1.43Å | |
| C22 | N23 | sing | 1.34Å | 1.38Å | |
| N23 | C29 | sing | 1.41Å | 1.39Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | C28 | sing | 1.48Å | 1.46Å | |
| C24 | O25 | doub | 1.22Å | 1.23Å | |
| O26 | C22 | doub | 1.22Å | 1.25Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.37Å | 1.37Å | Aromatic |
| C29 | C28 | sing | 1.46Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.34Å | 1.37Å | Aromatic |
| C30 | S31 | sing | 1.75Å | 1.72Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| S31 | C27 | sing | 1.70Å | 1.72Å | Aromatic |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| N35 | HN3A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C15 | 117.1° | 119.8° |
| C1 | C2 | C3 | 121.4° | 120.8° |
| C1 | C2 | H2 | 119.3° | 119.6° |
| C2 | C1 | C4 | 121.2° | 120.4° |
| C15 | C1 | C4 | 121.7° | 119.8° |
| C1 | C15 | F32 | 111.5° | 109.5° |
| C1 | C15 | F33 | 112.0° | 109.5° |
| C1 | C15 | F34 | 115.4° | 109.5° |
| C3 | C2 | H2 | 119.3° | 119.6° |
| C2 | C3 | H3 | 121.6° | 120.1° |
| C2 | C3 | C6 | 116.8° | 119.8° |
| H3 | C3 | C6 | 121.6° | 120.1° |
| C1 | C4 | C5 | 118.3° | 119.8° |
| C1 | C4 | H4 | 120.9° | 120.1° |
| C5 | C4 | H4 | 120.8° | 120.1° |
| C4 | C5 | C6 | 118.8° | 119.9° |
| C4 | C5 | C9 | 134.7° | 133.6° |
| C5 | C6 | C3 | 123.5° | 119.2° |
| C5 | C6 | N7 | 106.6° | 108.0° |
| C6 | C5 | C9 | 106.5° | 106.5° |
| C3 | C6 | N7 | 129.9° | 132.8° |
| C6 | N7 | C8 | 112.4° | 109.9° |
| C6 | N7 | C13 | 124.5° | 125.1° |
| N7 | C8 | C9 | 105.4° | 108.9° |
| N7 | C8 | C10 | 122.7° | 125.5° |
| C8 | N7 | C13 | 123.1° | 125.0° |
| C8 | C9 | C5 | 109.1° | 106.7° |
| C8 | C9 | N21 | 123.0° | 126.7° |
| C9 | C8 | C10 | 132.0° | 125.5° |
| C5 | C9 | N21 | 127.9° | 126.7° |
| C9 | N21 | C24 | 115.6° | 118.9° |
| C9 | N21 | C22 | 116.2° | 118.9° |
| C8 | C10 | O11 | 125.9° | 120.0° |
| C8 | C10 | O12 | 114.0° | 120.0° |
| O11 | C10 | O12 | 119.7° | 120.0° |
| C10 | O12 | HO12 | 109.5° | 114.0° |
| N7 | C13 | H13 | 108.3° | 109.5° |
| N7 | C13 | H13A | 108.3° | 109.5° |
| N7 | C13 | C14 | 113.0° | 109.5° |
| H13 | C13 | H13A | 110.6° | 109.5° |
| H13 | C13 | C14 | 108.3° | 109.5° |
| H13A | C13 | C14 | 108.3° | 109.5° |
| C13 | C14 | C20 | 125.6° | 120.7° |
| C13 | C14 | C16 | 115.5° | 120.8° |
| C20 | C14 | C16 | 118.8° | 118.5° |
| C14 | C20 | C19 | 118.7° | 119.1° |
| C14 | C20 | H20 | 120.6° | 120.5° |
| F32 | C15 | F33 | 106.1° | 109.5° |
| F32 | C15 | F34 | 106.6° | 109.5° |
| F33 | C15 | F34 | 104.6° | 109.5° |
| C14 | C16 | H16 | 120.6° | 120.4° |
| C14 | C16 | C17 | 118.7° | 119.4° |
| H16 | C16 | C17 | 120.6° | 120.3° |
| C16 | C17 | N18 | 123.7° | 120.8° |
| C16 | C17 | H17 | 118.1° | 119.6° |
| N18 | C17 | H17 | 118.2° | 119.6° |
| C17 | N18 | C19 | 117.4° | 121.6° |
| N18 | C19 | N35 | 118.3° | 119.7° |
| N18 | C19 | C20 | 122.6° | 120.6° |
| N35 | C19 | C20 | 119.1° | 119.7° |
| C19 | N35 | HN35 | 109.5° | 120.0° |
| C19 | N35 | HN3A | 109.5° | 120.0° |
| C19 | C20 | H20 | 120.7° | 120.5° |
| C24 | N21 | C22 | 128.0° | 122.1° |
| N21 | C24 | C28 | 112.1° | 118.9° |
| N21 | C24 | O25 | 124.8° | 120.6° |
| N21 | C22 | N23 | 115.6° | 123.4° |
| N21 | C22 | O26 | 123.2° | 118.2° |
| C22 | N23 | C29 | 121.8° | 120.7° |
| C22 | N23 | HN23 | 119.1° | 119.6° |
| N23 | C22 | O26 | 121.2° | 118.3° |
| C29 | N23 | HN23 | 119.1° | 119.6° |
| N23 | C29 | C28 | 120.7° | 117.6° |
| N23 | C29 | C30 | 126.4° | 129.9° |
| C28 | C24 | O25 | 123.0° | 120.5° |
| C24 | C28 | C27 | 126.4° | 130.2° |
| C24 | C28 | C29 | 121.7° | 117.1° |
| H27 | C27 | C28 | 123.9° | 124.3° |
| H27 | C27 | S31 | 123.9° | 124.3° |
| C27 | C28 | C29 | 111.8° | 112.6° |
| C28 | C27 | S31 | 112.3° | 111.4° |
| C28 | C29 | C30 | 112.9° | 112.4° |
| C29 | C30 | S31 | 111.6° | 111.1° |
| C29 | C30 | H30 | 124.2° | 124.5° |
| S31 | C30 | H30 | 124.2° | 124.5° |
| C30 | S31 | C27 | 91.4° | 92.5° |
| HN35 | N35 | HN3A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C15 | C4 | 179.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C4 | C5 | 0.3° | 0.0° |
| C2 | C1 | C4 | H4 | 179.7° | 180.0° |
| C1 | C2 | C3 | C6 | 0.3° | 0.0° |
| C2 | C1 | C15 | F32 | 56.5° | 0.0° |
| C2 | C1 | C15 | F33 | 62.2° | 120.0° |
| C2 | C1 | C15 | F34 | 178.3° | 120.0° |
| C15 | C1 | C2 | C3 | 179.6° | 180.0° |
| C15 | C1 | C2 | H2 | 0.4° | 0.0° |
| C15 | C1 | C4 | C5 | 179.2° | 179.7° |
| C15 | C1 | C4 | H4 | 0.7° | 0.3° |
| C1 | C15 | F32 | F33 | 122.2° | 120.0° |
| C1 | C15 | F32 | F34 | 126.8° | 120.0° |
| C1 | C15 | F33 | F34 | 125.7° | 120.0° |
| C2 | C3 | H3 | C6 | 180.0° | 179.9° |
| C3 | C2 | C1 | C4 | 0.0° | 0.3° |
| C2 | C3 | C6 | C5 | 0.3° | 0.4° |
| C2 | C3 | C6 | N7 | 179.4° | 179.5° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H2 | C2 | C1 | C4 | 180.0° | 179.8° |
| H2 | C2 | C3 | C6 | 179.7° | 180.0° |
| H3 | C3 | C6 | C5 | 179.7° | 179.5° |
| H3 | C3 | C6 | N7 | 0.6° | 0.4° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.4° | 0.5° |
| C1 | C4 | C5 | C9 | 179.2° | 180.0° |
| C4 | C1 | C15 | F32 | 123.1° | 179.7° |
| C4 | C1 | C15 | F33 | 118.2° | 60.3° |
| C4 | C1 | C15 | F34 | 1.3° | 59.7° |
| C4 | C5 | C6 | C9 | 179.7° | 179.6° |
| C4 | C5 | C6 | C3 | 0.1° | 0.7° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
| C4 | C5 | C9 | C8 | 179.9° | 179.8° |
| C4 | C5 | C9 | N21 | 0.8° | 0.6° |
| H4 | C4 | C5 | C6 | 179.6° | 179.5° |
| H4 | C4 | C5 | C9 | 0.8° | 0.1° |
| C5 | C6 | C3 | N7 | 179.7° | 179.1° |
| C5 | C6 | N7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C9 | C8 | 0.4° | 0.7° |
| C6 | C5 | C9 | N21 | 179.6° | 179.9° |
| C5 | C6 | N7 | C13 | 179.7° | 179.9° |
| C3 | C6 | N7 | C8 | 180.0° | 179.2° |
| C3 | C6 | C5 | C9 | 179.6° | 179.7° |
| C3 | C6 | N7 | C13 | 0.0° | 0.9° |
| C6 | N7 | C8 | C13 | 179.9° | 180.0° |
| C6 | N7 | C8 | C9 | 0.5° | 0.5° |
| N7 | C6 | C5 | C9 | 0.1° | 0.4° |
| C6 | N7 | C8 | C10 | 179.4° | 179.9° |
| C6 | N7 | C13 | H13 | 17.9° | 150.0° |
| C6 | N7 | C13 | H13A | 137.9° | 30.0° |
| C6 | N7 | C13 | C14 | 102.2° | 90.0° |
| N7 | C8 | C9 | C10 | 178.7° | 179.5° |
| N7 | C8 | C9 | C5 | 0.6° | 0.7° |
| N7 | C8 | C9 | N21 | 179.8° | 180.0° |
| N7 | C8 | C10 | O11 | 32.5° | 180.0° |
| N7 | C8 | C10 | O12 | 155.2° | 0.1° |
| C8 | N7 | C13 | H13 | 162.0° | 29.9° |
| C8 | N7 | C13 | H13A | 42.0° | 150.0° |
| C8 | N7 | C13 | C14 | 78.0° | 90.0° |
| C8 | C9 | C5 | N21 | 179.1° | 179.3° |
| C9 | C8 | C10 | O11 | 146.0° | 0.6° |
| C9 | C8 | C10 | O12 | 26.2° | 179.5° |
| C9 | C8 | N7 | C13 | 179.4° | 179.5° |
| C8 | C9 | N21 | C24 | 111.0° | 89.9° |
| C8 | C9 | N21 | C22 | 64.6° | 89.8° |
| C5 | C9 | C8 | C10 | 179.3° | 179.8° |
| C5 | C9 | N21 | C24 | 68.1° | 89.2° |
| C5 | C9 | N21 | C22 | 116.4° | 91.0° |
| N21 | C9 | C8 | C10 | 1.5° | 0.5° |
| C9 | N21 | C24 | C22 | 174.9° | 179.8° |
| C9 | N21 | C22 | N23 | 174.3° | 180.0° |
| C9 | N21 | C24 | C28 | 172.4° | 180.0° |
| C9 | N21 | C24 | O25 | 5.1° | 0.0° |
| C9 | N21 | C22 | O26 | 6.8° | 0.0° |
| C8 | C10 | O11 | O12 | 171.8° | 179.9° |
| C8 | C10 | O12 | HO12 | 172.7° | 180.0° |
| C10 | C8 | N7 | C13 | 0.5° | 0.0° |
| O11 | C10 | O12 | HO12 | 0.0° | 0.1° |
| N7 | C13 | H13 | H13A | 118.5° | 120.0° |
| N7 | C13 | H13 | C14 | 122.9° | 120.0° |
| N7 | C13 | H13A | C14 | 122.9° | 120.0° |
| N7 | C13 | C14 | C20 | 8.6° | 90.0° |
| N7 | C13 | C14 | C16 | 173.9° | 89.7° |
| H13 | C13 | H13A | C14 | 118.6° | 120.0° |
| H13 | C13 | C14 | C20 | 111.4° | 30.0° |
| H13 | C13 | C14 | C16 | 66.1° | 150.3° |
| H13A | C13 | C14 | C20 | 128.6° | 150.0° |
| H13A | C13 | C14 | C16 | 53.9° | 30.3° |
| C13 | C14 | C20 | C16 | 177.3° | 179.7° |
| C13 | C14 | C16 | H16 | 0.0° | 0.0° |
| C13 | C14 | C16 | C17 | 180.0° | 180.0° |
| C13 | C14 | C20 | C19 | 178.8° | 179.8° |
| C13 | C14 | C20 | H20 | 1.2° | 0.1° |
| C20 | C14 | C16 | H16 | 177.6° | 179.7° |
| C20 | C14 | C16 | C17 | 2.3° | 0.3° |
| C14 | C20 | C19 | N18 | 0.4° | 0.5° |
| C14 | C20 | C19 | N35 | 179.6° | 179.6° |
| C14 | C20 | C19 | H20 | 180.0° | 179.7° |
| F32 | C15 | F33 | F34 | 112.5° | 120.0° |
| C14 | C16 | H16 | C17 | 180.0° | 180.0° |
| C14 | C16 | C17 | N18 | 1.4° | 0.0° |
| C14 | C16 | C17 | H17 | 178.5° | 180.0° |
| C16 | C14 | C20 | C19 | 1.5° | 0.5° |
| C16 | C14 | C20 | H20 | 178.5° | 179.8° |
| H16 | C16 | C17 | N18 | 178.5° | 180.0° |
| H16 | C16 | C17 | H17 | 1.5° | 0.0° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.4° | 0.0° |
| C17 | N18 | C19 | N35 | 178.7° | 179.9° |
| C17 | N18 | C19 | C20 | 1.3° | 0.2° |
| H17 | C17 | N18 | C19 | 179.6° | 179.9° |
| N18 | C19 | N35 | C20 | 180.0° | 179.8° |
| N18 | C19 | C20 | H20 | 179.6° | 179.8° |
| N18 | C19 | N35 | HN35 | 0.0° | 0.1° |
| N18 | C19 | N35 | HN3A | 120.0° | 180.0° |
| N35 | C19 | C20 | H20 | 0.4° | 0.1° |
| C19 | N35 | HN35 | HN3A | 120.0° | 179.9° |
| C20 | C19 | N35 | HN35 | 180.0° | 179.7° |
| C20 | C19 | N35 | HN3A | 60.0° | 0.1° |
| C24 | N21 | C22 | N23 | 0.6° | 0.2° |
| N21 | C24 | C28 | O25 | 177.6° | 180.0° |
| C24 | N21 | C22 | O26 | 178.3° | 179.7° |
| N21 | C24 | C28 | C27 | 178.2° | 180.0° |
| N21 | C24 | C28 | C29 | 2.2° | 0.0° |
| N21 | C22 | N23 | O26 | 178.9° | 180.0° |
| N21 | C22 | N23 | C29 | 1.9° | 0.0° |
| N21 | C22 | N23 | HN23 | 178.1° | 180.0° |
| C22 | N21 | C24 | C28 | 2.5° | 0.2° |
| C22 | N21 | C24 | O25 | 180.0° | 179.8° |
| C22 | N23 | C29 | HN23 | 180.0° | 180.0° |
| C22 | N23 | C29 | C28 | 2.2° | 0.3° |
| C22 | N23 | C29 | C30 | 177.9° | 180.0° |
| N23 | C29 | C28 | C24 | 0.0° | 0.2° |
| C29 | N23 | C22 | O26 | 179.2° | 180.0° |
| N23 | C29 | C28 | C27 | 179.7° | 179.8° |
| N23 | C29 | C28 | C30 | 180.0° | 179.8° |
| N23 | C29 | C30 | S31 | 180.0° | 180.0° |
| N23 | C29 | C30 | H30 | 0.0° | 0.1° |
| HN23 | N23 | C22 | O26 | 0.8° | 0.1° |
| HN23 | N23 | C29 | C28 | 177.8° | 179.8° |
| HN23 | N23 | C29 | C30 | 2.1° | 0.1° |
| C24 | C28 | C27 | H27 | 0.1° | 0.0° |
| C24 | C28 | C27 | C29 | 179.6° | 180.0° |
| C24 | C28 | C29 | C30 | 179.9° | 180.0° |
| C24 | C28 | C27 | S31 | 179.9° | 179.7° |
| O25 | C24 | C28 | C27 | 0.7° | 0.0° |
| O25 | C24 | C28 | C29 | 179.7° | 180.0° |
| H27 | C27 | C28 | S31 | 180.0° | 179.7° |
| H27 | C27 | C28 | C29 | 179.6° | 180.0° |
| H27 | C27 | S31 | C30 | 179.6° | 179.9° |
| C27 | C28 | C29 | C30 | 0.2° | 0.0° |
| C28 | C27 | S31 | C30 | 0.4° | 0.4° |
| C28 | C29 | C30 | S31 | 0.0° | 0.3° |
| C28 | C29 | C30 | H30 | 180.0° | 179.8° |
| C29 | C28 | C27 | S31 | 0.4° | 0.3° |
| C29 | C30 | S31 | H30 | 180.0° | 179.9° |
| C29 | C30 | S31 | C27 | 0.2° | 0.4° |
| H30 | C30 | S31 | C27 | 179.8° | 179.7° |
