75U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| BR5 | C3 | sing | 1.89Å | 1.85Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | S14 | sing | 1.76Å | 1.75Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.32Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N8 | sing | 1.47Å | 1.48Å | |
| C9 | N8 | sing | 1.38Å | 1.32Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.35Å | Aromatic |
| C2 | O35 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.35Å | 1.31Å | Aromatic |
| S14 | C13 | sing | 1.81Å | 1.85Å | |
| C10 | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.36Å | Aromatic |
| C1 | C31 | sing | 1.51Å | 1.40Å | |
| C7 | C13 | sing | 1.51Å | 1.53Å | |
| C7 | C11 | doub | 1.36Å | 1.34Å | Aromatic |
| C11 | C26 | sing | 1.47Å | 1.35Å | |
| C31 | N32 | sing | 1.47Å | 1.47Å | |
| O30 | C26 | doub | 1.22Å | 1.23Å | |
| C26 | O27 | sing | 1.35Å | 1.35Å | |
| N32 | C33 | sing | 1.47Å | 1.47Å | |
| N32 | C34 | sing | 1.47Å | 1.47Å | |
| O27 | C28 | sing | 1.45Å | 1.44Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C29 | H3 | sing | 1.09Å | 1.10Å | |
| C29 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C31 | H7 | sing | 1.09Å | 1.10Å | |
| C31 | H8 | sing | 1.09Å | 1.10Å | |
| C34 | H10 | sing | 1.09Å | 1.10Å | |
| C34 | H11 | sing | 1.09Å | 1.10Å | |
| C34 | H12 | sing | 1.09Å | 1.10Å | |
| C33 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| O35 | H16 | sing | 0.97Å | 0.95Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C20 | C19 | 120.4° | 120.1° |
| C20 | C15 | C16 | 119.8° | 120.2° |
| C20 | C15 | H24 | 120.1° | 119.9° |
| C15 | C20 | H25 | 119.8° | 119.9° |
| C20 | C19 | C18 | 119.5° | 119.9° |
| C19 | C20 | H25 | 119.8° | 119.9° |
| C20 | C19 | H26 | 120.3° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C15 | C16 | H23 | 119.9° | 120.0° |
| C16 | C15 | H24 | 120.1° | 119.9° |
| C19 | C18 | C17 | 120.0° | 119.8° |
| C19 | C18 | S14 | 120.8° | 120.1° |
| C18 | C19 | H26 | 120.2° | 120.1° |
| BR5 | C3 | C4 | 119.5° | 119.7° |
| BR5 | C3 | C2 | 123.8° | 119.8° |
| C16 | C17 | C18 | 120.2° | 119.9° |
| C16 | C17 | H22 | 119.9° | 120.1° |
| C17 | C16 | H23 | 119.9° | 120.0° |
| C17 | C18 | S14 | 119.3° | 120.1° |
| C18 | C17 | H22 | 119.9° | 120.0° |
| C18 | S14 | C13 | 104.5° | 103.0° |
| C3 | C4 | C9 | 120.6° | 120.0° |
| C4 | C3 | C2 | 116.7° | 120.6° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C4 | C9 | N8 | 126.5° | 133.1° |
| C4 | C9 | C10 | 123.6° | 119.4° |
| C9 | C4 | H1 | 119.6° | 120.0° |
| C3 | C2 | O35 | 119.2° | 119.9° |
| C3 | C2 | C1 | 122.0° | 120.2° |
| C12 | N8 | C9 | 126.1° | 124.8° |
| C12 | N8 | C7 | 126.7° | 124.8° |
| N8 | C12 | H17 | 109.5° | 109.5° |
| N8 | C12 | H18 | 109.5° | 109.4° |
| N8 | C12 | H19 | 109.5° | 109.4° |
| N8 | C9 | C10 | 109.9° | 107.5° |
| C9 | N8 | C7 | 107.2° | 110.4° |
| C9 | C10 | C1 | 118.2° | 120.2° |
| C9 | C10 | C11 | 105.4° | 105.9° |
| O35 | C2 | C1 | 118.9° | 119.9° |
| C2 | O35 | H16 | 109.5° | 114.0° |
| C2 | C1 | C10 | 118.9° | 119.6° |
| C2 | C1 | C31 | 115.7° | 120.2° |
| N8 | C7 | C13 | 121.3° | 125.1° |
| N8 | C7 | C11 | 109.7° | 109.8° |
| S14 | C13 | C7 | 108.8° | 109.5° |
| S14 | C13 | H20 | 109.7° | 109.5° |
| S14 | C13 | H21 | 109.6° | 109.5° |
| C1 | C10 | C11 | 136.4° | 133.9° |
| C10 | C1 | C31 | 125.4° | 120.2° |
| C10 | C11 | C7 | 107.7° | 106.5° |
| C10 | C11 | C26 | 128.3° | 126.8° |
| C1 | C31 | N32 | 113.2° | 109.5° |
| C1 | C31 | H7 | 108.5° | 109.5° |
| C1 | C31 | H8 | 108.5° | 109.4° |
| C13 | C7 | C11 | 129.0° | 125.1° |
| C7 | C13 | H20 | 109.6° | 109.5° |
| C7 | C13 | H21 | 109.6° | 109.5° |
| C7 | C11 | C26 | 124.0° | 126.7° |
| C11 | C26 | O30 | 122.2° | 120.0° |
| C11 | C26 | O27 | 117.1° | 120.0° |
| C31 | N32 | C33 | 110.1° | 111.0° |
| C31 | N32 | C34 | 110.7° | 111.0° |
| N32 | C31 | H7 | 108.5° | 109.5° |
| N32 | C31 | H8 | 108.5° | 109.5° |
| O30 | C26 | O27 | 120.7° | 120.0° |
| C26 | O27 | C28 | 106.6° | 117.0° |
| C33 | N32 | C34 | 107.4° | 111.0° |
| N32 | C33 | H13 | 109.5° | 109.4° |
| N32 | C33 | H14 | 109.4° | 109.5° |
| N32 | C33 | H15 | 109.5° | 109.5° |
| N32 | C34 | H10 | 109.5° | 109.4° |
| N32 | C34 | H11 | 109.5° | 109.5° |
| N32 | C34 | H12 | 109.5° | 109.5° |
| O27 | C28 | C29 | 111.3° | 109.5° |
| O27 | C28 | H5 | 109.0° | 109.5° |
| O27 | C28 | H6 | 109.0° | 109.4° |
| C28 | C29 | H2 | 109.5° | 109.5° |
| C28 | C29 | H3 | 109.5° | 109.5° |
| C28 | C29 | H4 | 109.5° | 109.5° |
| C29 | C28 | H5 | 109.0° | 109.5° |
| C29 | C28 | H6 | 109.0° | 109.5° |
| H2 | C29 | H3 | 109.5° | 109.5° |
| H2 | C29 | H4 | 109.4° | 109.5° |
| H3 | C29 | H4 | 109.5° | 109.5° |
| H5 | C28 | H6 | 109.4° | 109.5° |
| H7 | C31 | H8 | 109.5° | 109.5° |
| H10 | C34 | H11 | 109.5° | 109.5° |
| H10 | C34 | H12 | 109.4° | 109.4° |
| H11 | C34 | H12 | 109.5° | 109.5° |
| H13 | C33 | H14 | 109.5° | 109.4° |
| H13 | C33 | H15 | 109.5° | 109.5° |
| H14 | C33 | H15 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.4° | 109.4° |
| H17 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C20 | C19 | H25 | 180.0° | 179.7° |
| C20 | C15 | C16 | H24 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.6° | 0.6° |
| C20 | C15 | C16 | C17 | 0.4° | 0.1° |
| C20 | C15 | C16 | H23 | 179.6° | 180.0° |
| C15 | C20 | C19 | H26 | 179.4° | 180.0° |
| C19 | C20 | C15 | C16 | 0.0° | 0.3° |
| C20 | C19 | C18 | H26 | 180.0° | 179.4° |
| C20 | C19 | C18 | C17 | 0.8° | 0.6° |
| C20 | C19 | C18 | S14 | 179.7° | 179.7° |
| C19 | C20 | C15 | H24 | 180.0° | 179.7° |
| C15 | C16 | C17 | H23 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C15 | C16 | C17 | H22 | 179.7° | 179.9° |
| C16 | C15 | C20 | H25 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.2° |
| C19 | C18 | C17 | S14 | 179.5° | 179.7° |
| C19 | C18 | S14 | C13 | 81.3° | 0.3° |
| C19 | C18 | C17 | H22 | 179.7° | 179.7° |
| C18 | C19 | C20 | H25 | 179.4° | 179.7° |
| BR5 | C3 | C4 | C2 | 179.9° | 180.0° |
| BR5 | C3 | C4 | C9 | 180.0° | 180.0° |
| BR5 | C3 | C2 | O35 | 0.2° | 0.1° |
| BR5 | C3 | C2 | C1 | 179.8° | 180.0° |
| BR5 | C3 | C4 | H1 | 0.0° | 0.0° |
| C16 | C17 | C18 | H22 | 180.0° | 180.0° |
| C16 | C17 | C18 | S14 | 179.9° | 179.9° |
| C17 | C16 | C15 | H24 | 179.6° | 180.0° |
| C17 | C18 | S14 | C13 | 99.2° | 180.0° |
| C18 | C17 | C16 | H23 | 179.8° | 180.0° |
| C17 | C18 | C19 | H26 | 179.2° | 180.0° |
| C18 | S14 | C13 | C7 | 105.9° | 180.0° |
| C18 | S14 | C13 | H20 | 134.2° | 60.0° |
| C18 | S14 | C13 | H21 | 14.0° | 59.9° |
| S14 | C18 | C17 | H22 | 0.1° | 0.0° |
| S14 | C18 | C19 | H26 | 0.3° | 0.3° |
| C3 | C4 | C9 | H1 | 180.0° | 180.0° |
| C3 | C4 | C9 | N8 | 180.0° | 180.0° |
| C3 | C4 | C9 | C10 | 0.2° | 0.3° |
| C4 | C3 | C2 | O35 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C9 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C9 | N8 | C12 | 0.1° | 0.0° |
| C4 | C9 | N8 | C10 | 179.8° | 179.7° |
| C4 | C9 | N8 | C7 | 179.6° | 180.0° |
| C4 | C9 | C10 | C1 | 0.5° | 0.6° |
| C4 | C9 | C10 | C11 | 179.9° | 179.6° |
| C3 | C2 | O35 | C1 | 179.6° | 179.9° |
| C3 | C2 | C1 | C10 | 0.7° | 0.3° |
| C3 | C2 | C1 | C31 | 179.8° | 179.9° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C2 | O35 | H16 | 180.0° | 90.1° |
| C12 | N8 | C9 | C7 | 179.5° | 180.0° |
| C12 | N8 | C9 | C10 | 179.9° | 179.7° |
| C12 | N8 | C7 | C13 | 2.3° | 0.0° |
| C12 | N8 | C7 | C11 | 179.8° | 179.4° |
| N8 | C12 | H17 | H18 | 120.0° | 120.0° |
| N8 | C12 | H17 | H19 | 120.0° | 120.0° |
| N8 | C12 | H18 | H19 | 120.0° | 120.0° |
| N8 | C9 | C10 | C1 | 179.6° | 179.6° |
| N8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C9 | N8 | C7 | C13 | 178.1° | 180.0° |
| C9 | N8 | C7 | C11 | 0.7° | 0.6° |
| N8 | C9 | C4 | H1 | 0.0° | 0.0° |
| C9 | N8 | C12 | H17 | 180.0° | 90.0° |
| C9 | N8 | C12 | H18 | 60.0° | 150.0° |
| C9 | N8 | C12 | H19 | 60.0° | 30.0° |
| C9 | C10 | C1 | C2 | 0.8° | 0.6° |
| C10 | C9 | N8 | C7 | 0.5° | 0.3° |
| C9 | C10 | C1 | C11 | 179.2° | 179.7° |
| C9 | C10 | C1 | C31 | 179.7° | 179.6° |
| C9 | C10 | C11 | C7 | 0.2° | 0.4° |
| C9 | C10 | C11 | C26 | 179.6° | 179.7° |
| C10 | C9 | C4 | H1 | 179.8° | 179.7° |
| O35 | C2 | C1 | C10 | 179.7° | 179.7° |
| O35 | C2 | C1 | C31 | 0.6° | 0.0° |
| C2 | C1 | C10 | C31 | 179.0° | 179.7° |
| C2 | C1 | C10 | C11 | 179.9° | 179.7° |
| C2 | C1 | C31 | N32 | 106.2° | 90.0° |
| C2 | C1 | C31 | H7 | 14.3° | 150.0° |
| C2 | C1 | C31 | H8 | 133.2° | 30.0° |
| C1 | C2 | O35 | H16 | 0.4° | 90.0° |
| N8 | C7 | C13 | S14 | 99.3° | 90.0° |
| N8 | C7 | C11 | C10 | 0.5° | 0.6° |
| N8 | C7 | C13 | C11 | 177.0° | 179.3° |
| N8 | C7 | C11 | C26 | 179.3° | 179.8° |
| C7 | N8 | C12 | H17 | 0.6° | 90.0° |
| C7 | N8 | C12 | H18 | 120.6° | 30.0° |
| C7 | N8 | C12 | H19 | 119.4° | 150.0° |
| N8 | C7 | C13 | H20 | 140.8° | 150.0° |
| N8 | C7 | C13 | H21 | 20.6° | 30.1° |
| S14 | C13 | C7 | H20 | 119.9° | 120.0° |
| S14 | C13 | C7 | H21 | 119.9° | 120.0° |
| S14 | C13 | C7 | C11 | 77.7° | 89.4° |
| S14 | C13 | H20 | H21 | 120.3° | 120.0° |
| C1 | C10 | C11 | C7 | 179.1° | 179.3° |
| C1 | C10 | C11 | C26 | 1.2° | 0.0° |
| C10 | C1 | C31 | N32 | 74.8° | 90.3° |
| C10 | C1 | C31 | H7 | 164.7° | 29.8° |
| C10 | C1 | C31 | H8 | 45.8° | 149.7° |
| C11 | C10 | C1 | C31 | 1.1° | 0.0° |
| C10 | C11 | C7 | C13 | 177.8° | 180.0° |
| C10 | C11 | C7 | C26 | 179.8° | 179.2° |
| C10 | C11 | C26 | O30 | 41.7° | 89.9° |
| C10 | C11 | C26 | O27 | 139.5° | 90.0° |
| C1 | C31 | N32 | H7 | 120.5° | 120.0° |
| C1 | C31 | N32 | H8 | 120.6° | 120.0° |
| C1 | C31 | N32 | C33 | 81.1° | 66.0° |
| C1 | C31 | N32 | C34 | 160.3° | 170.0° |
| C1 | C31 | H7 | H8 | 118.3° | 119.9° |
| C13 | C7 | C11 | C26 | 2.0° | 0.7° |
| C7 | C13 | H20 | H21 | 120.3° | 120.0° |
| C7 | C11 | C26 | O30 | 138.0° | 89.2° |
| C7 | C11 | C26 | O27 | 40.7° | 90.9° |
| C11 | C7 | C13 | H20 | 42.2° | 30.6° |
| C11 | C7 | C13 | H21 | 162.4° | 150.6° |
| C11 | C26 | O30 | O27 | 178.7° | 179.9° |
| C11 | C26 | O27 | C28 | 146.2° | 180.0° |
| C31 | N32 | C33 | C34 | 120.7° | 123.9° |
| N32 | C31 | H7 | H8 | 118.3° | 120.0° |
| C31 | N32 | C34 | H10 | 180.0° | 60.0° |
| C31 | N32 | C34 | H11 | 60.0° | 180.0° |
| C31 | N32 | C34 | H12 | 60.0° | 60.0° |
| C31 | N32 | C33 | H13 | 180.0° | 60.0° |
| C31 | N32 | C33 | H14 | 60.0° | 180.0° |
| C31 | N32 | C33 | H15 | 60.0° | 60.0° |
| O30 | C26 | O27 | C28 | 32.6° | 0.1° |
| C26 | O27 | C28 | C29 | 153.8° | 180.0° |
| C26 | O27 | C28 | H5 | 86.0° | 59.9° |
| C26 | O27 | C28 | H6 | 33.5° | 60.0° |
| C33 | N32 | C31 | H7 | 39.4° | 173.9° |
| C33 | N32 | C31 | H8 | 158.3° | 53.9° |
| C33 | N32 | C34 | H10 | 59.7° | 64.0° |
| C33 | N32 | C34 | H11 | 60.3° | 56.1° |
| C33 | N32 | C34 | H12 | 179.7° | 176.1° |
| N32 | C33 | H13 | H14 | 120.0° | 120.0° |
| N32 | C33 | H13 | H15 | 120.0° | 120.0° |
| N32 | C33 | H14 | H15 | 120.0° | 120.1° |
| C34 | N32 | C31 | H7 | 79.2° | 50.0° |
| C34 | N32 | C31 | H8 | 39.7° | 70.0° |
| N32 | C34 | H10 | H11 | 120.0° | 120.0° |
| N32 | C34 | H10 | H12 | 120.0° | 120.0° |
| N32 | C34 | H11 | H12 | 120.0° | 120.0° |
| C34 | N32 | C33 | H13 | 59.3° | 176.0° |
| C34 | N32 | C33 | H14 | 179.4° | 56.1° |
| C34 | N32 | C33 | H15 | 60.7° | 64.0° |
| O27 | C28 | C29 | H5 | 120.3° | 120.1° |
| O27 | C28 | C29 | H6 | 120.3° | 119.9° |
| O27 | C28 | C29 | H2 | 180.0° | 60.1° |
| O27 | C28 | C29 | H3 | 60.0° | 59.9° |
| O27 | C28 | C29 | H4 | 60.0° | 180.0° |
| O27 | C28 | H5 | H6 | 119.1° | 119.9° |
| C28 | C29 | H2 | H3 | 120.0° | 120.0° |
| C28 | C29 | H2 | H4 | 120.0° | 120.0° |
| C28 | C29 | H3 | H4 | 120.0° | 120.0° |
| C29 | C28 | H5 | H6 | 119.2° | 120.0° |
| H2 | C29 | H3 | H4 | 119.9° | 120.0° |
| H2 | C29 | C28 | H5 | 59.7° | 60.0° |
| H2 | C29 | C28 | H6 | 59.7° | 180.0° |
| H3 | C29 | C28 | H5 | 179.7° | 180.0° |
| H3 | C29 | C28 | H6 | 60.3° | 60.0° |
| H4 | C29 | C28 | H5 | 60.3° | 60.0° |
| H4 | C29 | C28 | H6 | 179.7° | 60.0° |
| H10 | C34 | H11 | H12 | 120.0° | 120.0° |
| H13 | C33 | H14 | H15 | 120.0° | 120.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| H22 | C17 | C16 | H23 | 0.2° | 0.0° |
| H23 | C16 | C15 | H24 | 0.4° | 0.1° |
| H24 | C15 | C20 | H25 | 0.1° | 0.0° |
| H25 | C20 | C19 | H26 | 0.6° | 0.3° |
