BYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| N8 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| N15 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.46Å | |
| C9 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | N11 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | F24 | sing | 1.35Å | 1.33Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.32Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | N16 | sing | 1.39Å | 1.36Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| N16 | C17 | sing | 1.47Å | 1.46Å | |
| C1 | F23 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C22 | sing | 1.53Å | 1.56Å | |
| O26 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | C22 | sing | 1.51Å | 1.51Å | |
| C25 | O27 | sing | 1.34Å | 1.33Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C28 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C21 | C29 | sing | 1.53Å | 1.54Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | H3 | sing | 0.97Å | 1.00Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| N16 | H5 | sing | 0.97Å | 1.00Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| O27 | H14 | sing | 0.97Å | 0.95Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | N8 | C9 | 108.2° | 110.0° |
| N8 | N7 | C6 | 109.0° | 109.4° |
| N8 | N7 | H3 | 125.5° | 125.3° |
| N8 | C9 | C10 | 122.8° | 126.3° |
| N8 | C9 | C5 | 110.1° | 107.4° |
| C14 | N15 | C10 | 117.2° | 120.9° |
| N15 | C14 | C13 | 120.4° | 119.3° |
| N15 | C14 | H4 | 119.8° | 120.3° |
| N15 | C10 | C9 | 119.0° | 119.2° |
| N15 | C10 | N11 | 125.2° | 121.7° |
| C14 | C13 | F24 | 120.0° | 120.8° |
| C14 | C13 | C12 | 119.9° | 118.5° |
| C13 | C14 | H4 | 119.8° | 120.4° |
| N7 | C6 | C5 | 109.7° | 106.7° |
| N7 | C6 | N3 | 126.0° | 133.3° |
| C6 | N7 | H3 | 125.5° | 125.3° |
| C10 | C9 | C5 | 127.1° | 126.3° |
| C9 | C10 | N11 | 115.8° | 119.1° |
| C9 | C5 | C6 | 103.0° | 106.5° |
| C9 | C5 | C4 | 137.0° | 134.1° |
| C10 | N11 | C12 | 118.3° | 120.6° |
| F24 | C13 | C12 | 120.1° | 120.8° |
| C13 | C12 | N11 | 119.1° | 119.1° |
| C13 | C12 | N16 | 120.9° | 120.5° |
| C5 | C6 | N3 | 124.3° | 120.0° |
| C6 | C5 | C4 | 120.0° | 119.4° |
| C6 | N3 | C2 | 116.0° | 121.7° |
| C5 | C4 | C1 | 114.2° | 118.0° |
| C5 | C4 | H2 | 122.9° | 121.0° |
| N3 | C2 | C1 | 123.2° | 121.5° |
| N3 | C2 | H1 | 118.4° | 119.3° |
| N11 | C12 | N16 | 120.1° | 120.4° |
| C12 | N16 | C17 | 121.6° | 120.0° |
| C12 | N16 | H5 | 106.4° | 120.0° |
| C2 | C1 | C4 | 122.2° | 119.4° |
| C2 | C1 | F23 | 117.9° | 120.3° |
| C1 | C2 | H1 | 118.4° | 119.2° |
| C4 | C1 | F23 | 119.8° | 120.3° |
| C1 | C4 | H2 | 122.9° | 121.0° |
| N16 | C17 | C18 | 110.7° | 109.5° |
| N16 | C17 | C22 | 109.6° | 109.5° |
| C17 | N16 | H5 | 106.3° | 120.0° |
| N16 | C17 | H6 | 109.9° | 109.5° |
| C18 | C17 | C22 | 109.2° | 109.5° |
| C17 | C18 | C19 | 110.4° | 109.5° |
| C17 | C18 | C28 | 106.8° | 109.5° |
| C18 | C17 | H6 | 108.7° | 109.5° |
| C17 | C18 | H7 | 109.9° | 109.5° |
| C17 | C22 | C25 | 114.2° | 109.5° |
| C17 | C22 | C21 | 108.7° | 109.4° |
| C22 | C17 | H6 | 108.7° | 109.4° |
| C17 | C22 | H13 | 107.9° | 109.5° |
| O26 | C25 | C22 | 123.3° | 120.1° |
| O26 | C25 | O27 | 120.4° | 120.0° |
| C22 | C25 | O27 | 116.3° | 120.0° |
| C25 | C22 | C21 | 109.6° | 109.5° |
| C25 | C22 | H13 | 108.4° | 109.5° |
| C25 | O27 | H14 | 109.5° | 117.0° |
| C19 | C18 | C28 | 109.6° | 109.5° |
| C18 | C19 | C20 | 109.8° | 109.5° |
| C19 | C18 | H7 | 110.1° | 109.5° |
| C18 | C19 | H8 | 109.4° | 109.5° |
| C18 | C19 | H9 | 109.4° | 109.4° |
| C18 | C28 | C29 | 109.6° | 109.5° |
| C28 | C18 | H7 | 110.0° | 109.4° |
| C18 | C28 | H15 | 109.5° | 109.5° |
| C18 | C28 | H16 | 109.4° | 109.5° |
| C22 | C21 | C20 | 108.8° | 109.5° |
| C22 | C21 | C29 | 109.0° | 109.5° |
| C22 | C21 | H12 | 109.8° | 109.5° |
| C21 | C22 | H13 | 108.0° | 109.4° |
| C19 | C20 | C21 | 109.5° | 109.5° |
| C20 | C19 | H8 | 109.4° | 109.4° |
| C20 | C19 | H9 | 109.4° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C19 | C20 | H11 | 109.4° | 109.5° |
| C28 | C29 | C21 | 109.6° | 109.4° |
| C29 | C28 | H15 | 109.4° | 109.5° |
| C29 | C28 | H16 | 109.4° | 109.5° |
| C28 | C29 | H17 | 109.5° | 109.5° |
| C28 | C29 | H18 | 109.4° | 109.4° |
| C20 | C21 | C29 | 109.4° | 109.4° |
| C21 | C20 | H10 | 109.5° | 109.5° |
| C21 | C20 | H11 | 109.5° | 109.4° |
| C20 | C21 | H12 | 109.8° | 109.5° |
| C29 | C21 | H12 | 110.0° | 109.4° |
| C21 | C29 | H17 | 109.4° | 109.5° |
| C21 | C29 | H18 | 109.4° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | N7 | C6 | H3 | 180.0° | 179.9° |
| N7 | N8 | C9 | C10 | 178.0° | 180.0° |
| N7 | N8 | C9 | C5 | 0.4° | 0.1° |
| N8 | N7 | C6 | C5 | 0.3° | 0.0° |
| N8 | N7 | C6 | N3 | 179.8° | 179.7° |
| N8 | C9 | C10 | N15 | 2.2° | 179.8° |
| C9 | N8 | N7 | C6 | 0.4° | 0.1° |
| N8 | C9 | C10 | C5 | 177.2° | 179.9° |
| N8 | C9 | C10 | N11 | 175.2° | 0.0° |
| N8 | C9 | C5 | C6 | 0.2° | 0.1° |
| N8 | C9 | C5 | C4 | 179.6° | 180.0° |
| C9 | N8 | N7 | H3 | 179.6° | 180.0° |
| N15 | C14 | C13 | H4 | 180.0° | 179.7° |
| C14 | N15 | C10 | C9 | 176.9° | 179.7° |
| C14 | N15 | C10 | N11 | 0.3° | 0.5° |
| N15 | C14 | C13 | F24 | 179.9° | 179.8° |
| N15 | C14 | C13 | C12 | 1.8° | 0.3° |
| C10 | N15 | C14 | C13 | 1.6° | 0.5° |
| N15 | C10 | C9 | N11 | 177.4° | 179.8° |
| N15 | C10 | C9 | C5 | 179.4° | 0.3° |
| N15 | C10 | N11 | C12 | 0.9° | 0.2° |
| C10 | N15 | C14 | H4 | 178.4° | 179.8° |
| C14 | C13 | F24 | C12 | 178.2° | 180.0° |
| C14 | C13 | C12 | N11 | 0.6° | 0.0° |
| C14 | C13 | C12 | N16 | 179.8° | 179.9° |
| N7 | C6 | C5 | C9 | 0.1° | 0.0° |
| N7 | C6 | C5 | N3 | 179.9° | 179.7° |
| N7 | C6 | C5 | C4 | 179.5° | 180.0° |
| N7 | C6 | N3 | C2 | 178.9° | 179.9° |
| C10 | C9 | C5 | C6 | 177.7° | 180.0° |
| C10 | C9 | C5 | C4 | 2.9° | 0.1° |
| C9 | C10 | N11 | C12 | 178.1° | 180.0° |
| C5 | C9 | C10 | N11 | 2.0° | 179.9° |
| C9 | C5 | C6 | C4 | 179.5° | 179.9° |
| C9 | C5 | C6 | N3 | 180.0° | 179.7° |
| C9 | C5 | C4 | C1 | 179.5° | 179.9° |
| C9 | C5 | C4 | H2 | 0.5° | 0.0° |
| C10 | N11 | C12 | C13 | 0.7° | 0.1° |
| C10 | N11 | C12 | N16 | 178.5° | 180.0° |
| F24 | C13 | C12 | N11 | 178.8° | 180.0° |
| F24 | C13 | C12 | N16 | 2.0° | 0.0° |
| F24 | C13 | C14 | H4 | 0.0° | 0.1° |
| C13 | C12 | N11 | N16 | 179.2° | 179.9° |
| C13 | C12 | N16 | C17 | 176.9° | 180.0° |
| C12 | C13 | C14 | H4 | 178.2° | 180.0° |
| C13 | C12 | N16 | H5 | 55.2° | 0.1° |
| C5 | C6 | N3 | C2 | 1.2° | 0.3° |
| C6 | C5 | C4 | C1 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C6 | N7 | H3 | 179.7° | 179.9° |
| N3 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | N3 | C2 | C1 | 3.1° | 0.0° |
| C6 | N3 | C2 | H1 | 176.9° | 180.0° |
| N3 | C6 | N7 | H3 | 0.2° | 0.4° |
| C5 | C4 | C1 | C2 | 1.6° | 0.3° |
| C5 | C4 | C1 | H2 | 180.0° | 180.0° |
| C5 | C4 | C1 | F23 | 178.2° | 180.0° |
| N3 | C2 | C1 | H1 | 180.0° | 180.0° |
| N3 | C2 | C1 | C4 | 3.5° | 0.3° |
| N3 | C2 | C1 | F23 | 179.8° | 180.0° |
| N11 | C12 | N16 | C17 | 3.9° | 0.1° |
| N11 | C12 | N16 | H5 | 125.6° | 180.0° |
| C12 | N16 | C17 | H5 | 121.7° | 179.9° |
| C12 | N16 | C17 | C18 | 79.7° | 155.0° |
| C12 | N16 | C17 | C22 | 159.8° | 85.0° |
| C12 | N16 | C17 | H6 | 40.4° | 35.0° |
| C2 | C1 | C4 | F23 | 176.6° | 179.8° |
| C2 | C1 | C4 | H2 | 178.4° | 179.7° |
| C4 | C1 | C2 | H1 | 176.5° | 179.7° |
| N16 | C17 | C18 | C22 | 120.8° | 120.0° |
| N16 | C17 | C18 | H6 | 120.8° | 120.0° |
| N16 | C17 | C22 | H6 | 120.1° | 120.0° |
| N16 | C17 | C22 | C25 | 102.2° | 120.0° |
| N16 | C17 | C18 | C19 | 70.5° | 60.0° |
| N16 | C17 | C18 | C28 | 170.4° | 180.0° |
| N16 | C17 | C22 | C21 | 135.1° | 120.0° |
| N16 | C17 | C18 | H7 | 51.1° | 60.1° |
| N16 | C17 | C22 | H13 | 18.3° | 0.1° |
| F23 | C1 | C2 | H1 | 0.2° | 0.1° |
| F23 | C1 | C4 | H2 | 1.8° | 0.1° |
| C18 | C17 | C22 | H6 | 118.4° | 120.0° |
| C18 | C17 | C22 | C25 | 136.4° | 120.0° |
| C17 | C18 | C19 | C28 | 117.4° | 120.0° |
| C17 | C18 | C19 | H7 | 121.5° | 120.0° |
| C17 | C18 | C28 | H7 | 119.2° | 120.0° |
| C18 | C17 | C22 | C21 | 13.7° | 0.0° |
| C17 | C18 | C19 | C20 | 64.6° | 60.0° |
| C17 | C18 | C28 | C29 | 54.9° | 60.0° |
| C18 | C17 | N16 | H5 | 42.0° | 24.9° |
| C17 | C18 | C19 | H8 | 175.3° | 180.0° |
| C17 | C18 | C19 | H9 | 55.4° | 60.0° |
| C18 | C17 | C22 | H13 | 103.1° | 119.9° |
| C17 | C18 | C28 | H15 | 65.1° | 60.0° |
| C17 | C18 | C28 | H16 | 174.9° | 180.0° |
| C17 | C22 | C25 | O26 | 13.6° | 119.9° |
| C17 | C22 | C25 | C21 | 122.2° | 120.0° |
| C17 | C22 | C25 | H13 | 120.2° | 120.1° |
| C17 | C22 | C25 | O27 | 166.9° | 60.0° |
| C22 | C17 | C18 | C19 | 50.3° | 60.0° |
| C22 | C17 | C18 | C28 | 68.8° | 60.0° |
| C17 | C22 | C21 | H13 | 116.8° | 120.0° |
| C17 | C22 | C21 | C20 | 67.8° | 60.0° |
| C17 | C22 | C21 | C29 | 51.5° | 60.0° |
| C22 | C17 | N16 | H5 | 78.6° | 95.1° |
| C22 | C17 | C18 | H7 | 171.9° | 179.9° |
| C17 | C22 | C21 | H12 | 172.0° | 180.0° |
| O26 | C25 | C22 | O27 | 179.5° | 179.9° |
| O26 | C25 | C22 | C21 | 108.6° | 0.0° |
| O26 | C25 | C22 | H13 | 133.8° | 120.0° |
| O26 | C25 | O27 | H14 | 0.0° | 0.0° |
| C25 | C22 | C21 | H13 | 117.8° | 120.0° |
| C25 | C22 | C21 | C20 | 166.8° | 180.0° |
| C25 | C22 | C21 | C29 | 73.9° | 60.0° |
| C25 | C22 | C17 | H6 | 17.9° | 0.0° |
| C25 | C22 | C21 | H12 | 46.6° | 60.0° |
| C22 | C25 | O27 | H14 | 179.5° | 180.0° |
| O27 | C25 | C22 | C21 | 70.9° | 180.0° |
| O27 | C25 | C22 | H13 | 46.7° | 60.1° |
| C19 | C18 | C28 | H7 | 121.1° | 120.0° |
| C18 | C19 | C20 | H8 | 120.1° | 120.0° |
| C18 | C19 | C20 | H9 | 120.1° | 120.0° |
| C19 | C18 | C28 | C29 | 64.7° | 60.0° |
| C18 | C19 | C20 | C21 | 10.2° | 0.0° |
| C19 | C18 | C17 | H6 | 168.7° | 180.0° |
| C18 | C19 | H8 | H9 | 119.9° | 120.0° |
| C18 | C19 | C20 | H10 | 109.8° | 120.0° |
| C18 | C19 | C20 | H11 | 130.2° | 120.0° |
| C19 | C18 | C28 | H15 | 175.2° | 180.0° |
| C19 | C18 | C28 | H16 | 55.3° | 60.0° |
| C28 | C18 | C19 | C20 | 52.8° | 60.0° |
| C18 | C28 | C29 | H15 | 120.1° | 120.0° |
| C18 | C28 | C29 | H16 | 120.0° | 120.0° |
| C18 | C28 | C29 | C21 | 9.8° | 0.0° |
| C28 | C18 | C17 | H6 | 49.6° | 60.0° |
| C28 | C18 | C19 | H8 | 67.3° | 60.0° |
| C28 | C18 | C19 | H9 | 172.8° | 180.0° |
| C18 | C28 | H15 | H16 | 119.9° | 120.0° |
| C18 | C28 | C29 | H17 | 110.2° | 120.0° |
| C18 | C28 | C29 | H18 | 129.8° | 120.0° |
| C22 | C21 | C20 | C19 | 53.9° | 60.0° |
| C22 | C21 | C29 | C28 | 65.8° | 60.0° |
| C22 | C21 | C20 | C29 | 119.0° | 120.0° |
| C22 | C21 | C20 | H12 | 120.2° | 120.0° |
| C22 | C21 | C29 | H12 | 120.4° | 120.0° |
| C21 | C22 | C17 | H6 | 104.7° | 120.0° |
| C22 | C21 | C20 | H10 | 173.9° | 180.0° |
| C22 | C21 | C20 | H11 | 66.1° | 60.0° |
| C22 | C21 | C29 | H17 | 54.3° | 180.0° |
| C22 | C21 | C29 | H18 | 174.2° | 59.9° |
| C19 | C20 | C21 | H10 | 120.0° | 120.1° |
| C19 | C20 | C21 | H11 | 120.0° | 120.0° |
| C19 | C20 | C21 | C29 | 65.1° | 60.0° |
| C20 | C19 | C18 | H7 | 173.9° | 180.0° |
| C20 | C19 | H8 | H9 | 119.8° | 120.0° |
| C19 | C20 | H10 | H11 | 119.9° | 120.0° |
| C19 | C20 | C21 | H12 | 174.1° | 180.0° |
| C28 | C29 | C21 | C20 | 53.1° | 60.0° |
| C28 | C29 | C21 | H17 | 120.1° | 120.0° |
| C28 | C29 | C21 | H18 | 120.0° | 119.9° |
| C29 | C28 | C18 | H7 | 174.1° | 180.0° |
| C28 | C29 | C21 | H12 | 173.8° | 180.0° |
| C29 | C28 | H15 | H16 | 119.9° | 120.0° |
| C28 | C29 | H17 | H18 | 120.0° | 120.0° |
| C20 | C21 | C29 | H12 | 120.7° | 120.0° |
| C21 | C20 | C19 | H8 | 130.2° | 120.0° |
| C21 | C20 | C19 | H9 | 109.9° | 119.9° |
| C21 | C20 | H10 | H11 | 120.0° | 119.9° |
| C20 | C21 | C22 | H13 | 49.0° | 60.0° |
| C20 | C21 | C29 | H17 | 173.2° | 60.0° |
| C20 | C21 | C29 | H18 | 66.9° | 180.0° |
| C29 | C21 | C20 | H10 | 54.9° | 60.0° |
| C29 | C21 | C20 | H11 | 174.9° | 180.0° |
| C29 | C21 | C22 | H13 | 168.3° | 180.0° |
| C21 | C29 | C28 | H15 | 129.9° | 120.0° |
| C21 | C29 | C28 | H16 | 110.2° | 120.0° |
| C21 | C29 | H17 | H18 | 119.9° | 120.0° |
| H5 | N16 | C17 | H6 | 162.1° | 144.9° |
| H6 | C17 | C18 | H7 | 69.7° | 59.9° |
| H6 | C17 | C22 | H13 | 138.4° | 120.1° |
| H7 | C18 | C19 | H8 | 53.8° | 60.0° |
| H7 | C18 | C19 | H9 | 66.1° | 60.0° |
| H7 | C18 | C28 | H15 | 54.1° | 60.0° |
| H7 | C18 | C28 | H16 | 65.9° | 60.0° |
| H8 | C19 | C20 | H10 | 10.2° | 0.0° |
| H8 | C19 | C20 | H11 | 109.7° | 120.1° |
| H9 | C19 | C20 | H10 | 130.1° | 120.0° |
| H9 | C19 | C20 | H11 | 10.2° | 0.0° |
| H10 | C20 | C21 | H12 | 65.9° | 59.9° |
| H11 | C20 | C21 | H12 | 54.1° | 60.0° |
| H12 | C21 | C22 | H13 | 71.2° | 60.0° |
| H12 | C21 | C29 | H17 | 66.1° | 60.0° |
| H12 | C21 | C29 | H18 | 53.8° | 60.1° |
| H15 | C28 | C29 | H17 | 9.8° | 120.0° |
| H15 | C28 | C29 | H18 | 110.1° | 0.0° |
| H16 | C28 | C29 | H17 | 129.8° | 0.0° |
| H16 | C28 | C29 | H18 | 9.8° | 120.1° |
