TIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | S4 | sing | 1.81Å | 1.81Å | |
| S4 | C5 | sing | 1.76Å | 1.77Å | |
| C5 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N42 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | N8 | sing | 1.38Å | 1.40Å | |
| C7 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| N8 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C11 | sing | 1.53Å | 1.50Å | |
| C9 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | C14 | sing | 1.51Å | 1.48Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.35Å | |
| C17 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.33Å | |
| C19 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | N23 | sing | 1.34Å | 1.37Å | Aromatic |
| C22 | C41 | doub | 1.41Å | 1.38Å | Aromatic |
| N23 | N24 | doub | 1.29Å | 1.33Å | Aromatic |
| N24 | N25 | sing | 1.40Å | 1.34Å | Aromatic |
| N25 | C26 | sing | 1.46Å | 1.45Å | |
| N25 | C41 | sing | 1.37Å | 1.37Å | Aromatic |
| C26 | C28 | sing | 1.55Å | 1.51Å | |
| C26 | C38 | sing | 1.54Å | 1.51Å | |
| C28 | C29 | sing | 1.55Å | 1.51Å | |
| C29 | O31 | sing | 1.43Å | 1.43Å | |
| C29 | C35 | sing | 1.54Å | 1.53Å | |
| O31 | C32 | sing | 1.43Å | 1.42Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C33 | O34 | sing | 1.43Å | 1.42Å | |
| C35 | O37 | sing | 1.43Å | 1.43Å | |
| C35 | C38 | sing | 1.54Å | 1.51Å | |
| C38 | O40 | sing | 1.43Å | 1.42Å | |
| C41 | N42 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| O34 | H34 | sing | 0.97Å | 0.95Å | |
| O37 | H37 | sing | 0.97Å | 0.95Å | |
| O40 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 106.7° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C1 | C2 | H21C | 110.2° | 109.5° |
| C1 | C2 | H22C | 110.2° | 109.4° |
| C2 | C3 | S4 | 111.1° | 109.5° |
| C3 | C2 | H21C | 110.2° | 109.5° |
| C3 | C2 | H22C | 110.1° | 109.5° |
| C2 | C3 | H31C | 109.0° | 109.5° |
| C2 | C3 | H32C | 109.0° | 109.5° |
| C3 | S4 | C5 | 100.4° | 100.0° |
| S4 | C3 | H31C | 109.1° | 109.4° |
| S4 | C3 | H32C | 109.1° | 109.4° |
| S4 | C5 | N6 | 113.8° | 118.9° |
| S4 | C5 | N42 | 119.4° | 118.9° |
| N6 | C5 | N42 | 126.8° | 122.2° |
| C5 | N6 | C7 | 120.3° | 121.2° |
| C5 | N42 | C41 | 111.4° | 120.6° |
| N6 | C7 | N8 | 122.8° | 120.7° |
| N6 | C7 | C22 | 117.1° | 118.6° |
| N8 | C7 | C22 | 120.1° | 120.7° |
| C7 | N8 | C9 | 118.0° | 120.0° |
| C7 | N8 | H8 | 107.3° | 120.0° |
| C7 | C22 | N23 | 132.5° | 134.1° |
| C7 | C22 | C41 | 117.9° | 118.1° |
| N8 | C9 | C11 | 122.1° | 117.5° |
| N8 | C9 | C12 | 118.1° | 117.5° |
| C9 | N8 | H8 | 107.3° | 120.0° |
| N8 | C9 | H9 | 115.5° | 115.6° |
| C11 | C9 | C12 | 59.6° | 60.0° |
| C9 | C11 | C12 | 60.0° | 60.0° |
| C11 | C9 | H9 | 114.9° | 117.5° |
| C9 | C11 | H111 | 120.0° | 117.5° |
| C9 | C11 | H112 | 120.0° | 117.5° |
| C9 | C12 | C11 | 60.3° | 60.0° |
| C9 | C12 | C14 | 121.6° | 117.5° |
| C12 | C9 | H9 | 115.0° | 117.5° |
| C9 | C12 | H12 | 114.8° | 117.5° |
| C11 | C12 | C14 | 119.1° | 117.5° |
| C12 | C11 | H111 | 120.0° | 117.5° |
| C12 | C11 | H112 | 120.0° | 117.5° |
| C11 | C12 | H12 | 114.9° | 117.4° |
| C12 | C14 | C15 | 116.8° | 120.0° |
| C12 | C14 | C21 | 125.8° | 119.9° |
| C14 | C12 | H12 | 115.1° | 115.6° |
| C15 | C14 | C21 | 117.4° | 120.1° |
| C14 | C15 | C16 | 123.4° | 120.1° |
| C14 | C15 | H15 | 118.3° | 120.0° |
| C14 | C21 | C19 | 119.9° | 120.0° |
| C14 | C21 | H21 | 120.0° | 120.0° |
| C15 | C16 | C17 | 118.4° | 120.0° |
| C16 | C15 | H15 | 118.3° | 120.0° |
| C15 | C16 | H16 | 120.8° | 120.0° |
| C16 | C17 | F18 | 119.6° | 120.0° |
| C16 | C17 | C19 | 119.3° | 119.9° |
| C17 | C16 | H16 | 120.8° | 120.0° |
| F18 | C17 | C19 | 121.1° | 120.1° |
| C17 | C19 | F20 | 119.1° | 120.0° |
| C17 | C19 | C21 | 121.6° | 119.9° |
| F20 | C19 | C21 | 119.3° | 120.1° |
| C19 | C21 | H21 | 120.1° | 120.0° |
| N23 | C22 | C41 | 109.6° | 107.8° |
| C22 | N23 | N24 | 107.8° | 110.1° |
| C22 | C41 | N25 | 103.5° | 106.1° |
| C22 | C41 | N42 | 126.5° | 119.3° |
| N23 | N24 | N25 | 107.6° | 109.3° |
| N24 | N25 | C26 | 118.8° | 126.7° |
| N24 | N25 | C41 | 111.4° | 106.6° |
| C26 | N25 | C41 | 129.5° | 126.7° |
| N25 | C26 | C28 | 115.9° | 110.5° |
| N25 | C26 | C38 | 113.3° | 110.4° |
| N25 | C26 | H26 | 107.5° | 110.5° |
| N25 | C41 | N42 | 130.0° | 134.6° |
| C28 | C26 | C38 | 106.0° | 104.2° |
| C26 | C28 | C29 | 104.1° | 102.7° |
| C28 | C26 | H26 | 106.9° | 110.5° |
| C26 | C28 | H281 | 110.8° | 110.8° |
| C26 | C28 | H282 | 110.8° | 110.8° |
| C26 | C38 | C35 | 104.6° | 106.6° |
| C26 | C38 | O40 | 111.2° | 110.0° |
| C38 | C26 | H26 | 106.8° | 110.6° |
| C26 | C38 | H38 | 109.1° | 110.1° |
| C28 | C29 | O31 | 108.0° | 110.5° |
| C28 | C29 | C35 | 108.1° | 104.2° |
| C29 | C28 | H281 | 110.8° | 110.7° |
| C29 | C28 | H282 | 110.8° | 110.8° |
| C28 | C29 | H29 | 109.3° | 110.4° |
| O31 | C29 | C35 | 111.7° | 110.5° |
| C29 | O31 | C32 | 108.0° | 114.0° |
| O31 | C29 | H29 | 110.5° | 110.5° |
| C29 | C35 | O37 | 108.8° | 110.0° |
| C29 | C35 | C38 | 105.5° | 106.6° |
| C35 | C29 | H29 | 109.1° | 110.6° |
| C29 | C35 | H35 | 110.6° | 110.0° |
| O31 | C32 | C33 | 110.8° | 109.5° |
| O31 | C32 | H321 | 109.1° | 109.5° |
| O31 | C32 | H322 | 109.1° | 109.4° |
| C32 | C33 | O34 | 107.2° | 109.5° |
| C33 | C32 | H321 | 109.1° | 109.5° |
| C33 | C32 | H322 | 109.1° | 109.5° |
| C32 | C33 | H331 | 110.0° | 109.5° |
| C32 | C33 | H332 | 110.0° | 109.5° |
| O34 | C33 | H331 | 110.0° | 109.5° |
| O34 | C33 | H332 | 110.0° | 109.5° |
| C33 | O34 | H34 | 109.5° | 114.1° |
| O37 | C35 | C38 | 108.8° | 110.1° |
| O37 | C35 | H35 | 112.1° | 110.0° |
| C35 | O37 | H37 | 109.5° | 114.0° |
| C35 | C38 | O40 | 112.4° | 110.0° |
| C35 | C38 | H38 | 109.0° | 110.1° |
| C38 | C35 | H35 | 110.8° | 110.0° |
| O40 | C38 | H38 | 110.3° | 110.1° |
| C38 | O40 | H40 | 109.5° | 114.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 115.6° |
| H281 | C28 | H282 | 109.5° | 110.8° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H21C | 119.6° | 120.0° |
| C1 | C2 | C3 | H22C | 119.6° | 119.9° |
| C1 | C2 | C3 | S4 | 168.6° | 180.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | H21C | H22C | 121.3° | 120.0° |
| C1 | C2 | C3 | H31C | 48.4° | 60.0° |
| C1 | C2 | C3 | H32C | 71.1° | 60.1° |
| C2 | C3 | S4 | H31C | 120.2° | 120.1° |
| C2 | C3 | S4 | H32C | 120.2° | 120.0° |
| C2 | C3 | S4 | C5 | 87.4° | 180.0° |
| C3 | C2 | C1 | H11C | 180.0° | 60.0° |
| C3 | C2 | C1 | H12C | 60.0° | 180.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C3 | C2 | H21C | H22C | 121.2° | 120.0° |
| C2 | C3 | H31C | H32C | 119.2° | 120.0° |
| C3 | S4 | C5 | N6 | 179.8° | 0.0° |
| C3 | S4 | C5 | N42 | 0.0° | 179.7° |
| S4 | C3 | C2 | H21C | 71.8° | 60.0° |
| S4 | C3 | C2 | H22C | 49.1° | 60.0° |
| S4 | C3 | H31C | H32C | 119.3° | 119.9° |
| S4 | C5 | N6 | N42 | 179.8° | 179.7° |
| S4 | C5 | N6 | C7 | 177.8° | 180.0° |
| S4 | C5 | N42 | C41 | 179.0° | 179.7° |
| C5 | S4 | C3 | H31C | 32.8° | 60.0° |
| C5 | S4 | C3 | H32C | 152.3° | 60.0° |
| C5 | N6 | C7 | N8 | 179.8° | 180.0° |
| C5 | N6 | C7 | C22 | 1.7° | 0.0° |
| N6 | C5 | N42 | C41 | 0.7° | 0.5° |
| N42 | C5 | N6 | C7 | 1.9° | 0.2° |
| C5 | N42 | C41 | C22 | 0.5° | 0.5° |
| C5 | N42 | C41 | N25 | 179.4° | 179.8° |
| N6 | C7 | N8 | C22 | 178.1° | 180.0° |
| N6 | C7 | N8 | C9 | 31.7° | 0.0° |
| N6 | C7 | C22 | N23 | 179.3° | 180.0° |
| N6 | C7 | C22 | C41 | 0.6° | 0.0° |
| N6 | C7 | N8 | H8 | 153.0° | 180.0° |
| C7 | N8 | C9 | H8 | 121.2° | 180.0° |
| C7 | N8 | C9 | C11 | 110.0° | 136.4° |
| C7 | N8 | C9 | C12 | 180.0° | 155.0° |
| N8 | C7 | C22 | N23 | 1.1° | 0.1° |
| N8 | C7 | C22 | C41 | 178.8° | 180.0° |
| C7 | N8 | C9 | H9 | 38.2° | 9.3° |
| C22 | C7 | N8 | C9 | 150.2° | 180.0° |
| C7 | C22 | N23 | C41 | 179.9° | 180.0° |
| C7 | C22 | N23 | N24 | 179.3° | 179.9° |
| C7 | C22 | C41 | N25 | 179.7° | 180.0° |
| C7 | C22 | C41 | N42 | 0.5° | 0.3° |
| C22 | C7 | N8 | H8 | 29.0° | 0.0° |
| N8 | C9 | C11 | C12 | 106.1° | 107.5° |
| N8 | C9 | C11 | H9 | 148.4° | 145.0° |
| N8 | C9 | C12 | H9 | 141.9° | 145.0° |
| N8 | C9 | C12 | C14 | 139.5° | 145.0° |
| N8 | C9 | C11 | H111 | 3.4° | 0.0° |
| N8 | C9 | C11 | H112 | 144.4° | 145.0° |
| N8 | C9 | C12 | H12 | 6.9° | 0.1° |
| C11 | C9 | C12 | H9 | 105.4° | 107.5° |
| C9 | C11 | C12 | H111 | 109.5° | 107.4° |
| C9 | C11 | C12 | H112 | 109.5° | 107.5° |
| C11 | C9 | C12 | C14 | 107.9° | 107.5° |
| C11 | C9 | N8 | H8 | 128.8° | 43.6° |
| C9 | C11 | H111 | H112 | 144.7° | 145.7° |
| C11 | C9 | C12 | H12 | 105.7° | 107.4° |
| C9 | C12 | C14 | H12 | 146.3° | 145.7° |
| C9 | C12 | C14 | C15 | 149.8° | 120.0° |
| C9 | C12 | C14 | C21 | 32.7° | 60.2° |
| C12 | C9 | N8 | H8 | 58.7° | 25.0° |
| C11 | C12 | C14 | H12 | 142.5° | 145.6° |
| C11 | C12 | C14 | C15 | 139.0° | 171.4° |
| C11 | C12 | C14 | C21 | 38.5° | 8.4° |
| C12 | C11 | H111 | H112 | 144.7° | 145.7° |
| C12 | C14 | C15 | C21 | 177.8° | 179.8° |
| C12 | C14 | C15 | C16 | 178.8° | 180.0° |
| C12 | C14 | C21 | C19 | 178.9° | 179.7° |
| C14 | C12 | C9 | H9 | 2.5° | 0.0° |
| C14 | C12 | C11 | H111 | 138.6° | 145.0° |
| C14 | C12 | C11 | H112 | 2.4° | 0.0° |
| C12 | C14 | C15 | H15 | 1.2° | 0.0° |
| C12 | C14 | C21 | H21 | 1.1° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C21 | C19 | 1.4° | 0.5° |
| C15 | C14 | C12 | H12 | 3.5° | 25.7° |
| C15 | C14 | C21 | H21 | 178.6° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C21 | C14 | C15 | C16 | 1.0° | 0.2° |
| C14 | C21 | C19 | C17 | 0.8° | 0.6° |
| C14 | C21 | C19 | F20 | 178.0° | 179.7° |
| C14 | C21 | C19 | H21 | 180.0° | 179.7° |
| C21 | C14 | C12 | H12 | 179.0° | 154.0° |
| C21 | C14 | C15 | H15 | 179.0° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | F18 | 178.3° | 180.0° |
| C15 | C16 | C17 | C19 | 0.6° | 0.0° |
| C16 | C17 | F18 | C19 | 178.9° | 179.9° |
| C16 | C17 | C19 | F20 | 179.0° | 180.0° |
| C16 | C17 | C19 | C21 | 0.2° | 0.3° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| F18 | C17 | C19 | F20 | 0.1° | 0.0° |
| F18 | C17 | C19 | C21 | 178.7° | 179.7° |
| F18 | C17 | C16 | H16 | 1.7° | 0.0° |
| C17 | C19 | F20 | C21 | 178.8° | 179.7° |
| C17 | C19 | C21 | H21 | 179.2° | 179.7° |
| C19 | C17 | C16 | H16 | 179.4° | 180.0° |
| F20 | C19 | C21 | H21 | 2.0° | 0.0° |
| C22 | N23 | N24 | N25 | 0.8° | 0.0° |
| N23 | C22 | C41 | N25 | 0.4° | 0.0° |
| N23 | C22 | C41 | N42 | 179.5° | 179.8° |
| C41 | C22 | N23 | N24 | 0.8° | 0.0° |
| C22 | C41 | N25 | N24 | 0.1° | 0.0° |
| C22 | C41 | N25 | C26 | 174.4° | 180.0° |
| C22 | C41 | N25 | N42 | 179.1° | 179.7° |
| N23 | N24 | N25 | C26 | 175.5° | 180.0° |
| N23 | N24 | N25 | C41 | 0.6° | 0.0° |
| N24 | N25 | C26 | C41 | 173.9° | 180.0° |
| N24 | N25 | C26 | C28 | 118.8° | 58.5° |
| N24 | N25 | C26 | C38 | 118.3° | 56.2° |
| N24 | N25 | C41 | N42 | 179.0° | 179.7° |
| N24 | N25 | C26 | H26 | 0.5° | 178.9° |
| N25 | C26 | C28 | C38 | 126.6° | 118.6° |
| N25 | C26 | C28 | H26 | 119.7° | 122.5° |
| N25 | C26 | C38 | H26 | 118.2° | 122.6° |
| N25 | C26 | C28 | C29 | 157.5° | 156.6° |
| N25 | C26 | C38 | C35 | 162.9° | 142.3° |
| N25 | C26 | C38 | O40 | 75.5° | 98.5° |
| C26 | N25 | C41 | N42 | 4.7° | 0.3° |
| N25 | C26 | C28 | H281 | 38.4° | 38.3° |
| N25 | C26 | C28 | H282 | 83.3° | 85.1° |
| N25 | C26 | C38 | H38 | 46.4° | 23.0° |
| C41 | N25 | C26 | C28 | 67.3° | 121.5° |
| C41 | N25 | C26 | C38 | 55.6° | 123.8° |
| C41 | N25 | C26 | H26 | 173.3° | 1.1° |
| C28 | C26 | C38 | H26 | 113.7° | 118.7° |
| C26 | C28 | C29 | H281 | 119.2° | 118.3° |
| C26 | C28 | C29 | H282 | 119.1° | 118.3° |
| C26 | C28 | C29 | O31 | 136.5° | 156.6° |
| C26 | C28 | C29 | C35 | 15.5° | 37.9° |
| C28 | C26 | C38 | C35 | 34.8° | 23.7° |
| C28 | C26 | C38 | O40 | 156.3° | 142.9° |
| C26 | C28 | H281 | H282 | 122.5° | 123.4° |
| C28 | C26 | C38 | H38 | 81.8° | 95.7° |
| C26 | C28 | C29 | H29 | 103.2° | 80.9° |
| C38 | C26 | C28 | C29 | 30.9° | 37.9° |
| C26 | C38 | C35 | C29 | 24.3° | 0.1° |
| C26 | C38 | C35 | O37 | 92.2° | 119.3° |
| C26 | C38 | C35 | O40 | 120.8° | 119.2° |
| C26 | C38 | C35 | H38 | 116.6° | 119.3° |
| C26 | C38 | O40 | H38 | 121.2° | 121.4° |
| C38 | C26 | C28 | H281 | 88.2° | 80.3° |
| C38 | C26 | C28 | H282 | 150.1° | 156.3° |
| C26 | C38 | C35 | H35 | 144.1° | 119.4° |
| C26 | C38 | O40 | H40 | 180.0° | 180.0° |
| C28 | C29 | O31 | C35 | 118.8° | 114.8° |
| C28 | C29 | O31 | H29 | 119.5° | 122.5° |
| C28 | C29 | C35 | H29 | 118.8° | 118.7° |
| C28 | C29 | O31 | C32 | 143.1° | 149.9° |
| C28 | C29 | C35 | O37 | 111.1° | 142.9° |
| C28 | C29 | C35 | C38 | 5.5° | 23.5° |
| C29 | C28 | C26 | H26 | 82.7° | 80.9° |
| C29 | C28 | H281 | H282 | 122.5° | 123.3° |
| C28 | C29 | C35 | H35 | 125.4° | 95.8° |
| O31 | C29 | C35 | H29 | 122.5° | 122.6° |
| C29 | O31 | C32 | C33 | 125.5° | 180.0° |
| O31 | C29 | C35 | O37 | 130.2° | 98.4° |
| O31 | C29 | C35 | C38 | 113.2° | 142.3° |
| O31 | C29 | C28 | H281 | 17.4° | 38.3° |
| O31 | C29 | C28 | H282 | 104.3° | 85.0° |
| O31 | C29 | C35 | H35 | 6.7° | 23.0° |
| C29 | O31 | C32 | H321 | 5.3° | 60.0° |
| C29 | O31 | C32 | H322 | 114.3° | 60.0° |
| C35 | C29 | O31 | C32 | 98.1° | 95.2° |
| C29 | C35 | O37 | C38 | 114.5° | 117.2° |
| C29 | C35 | O37 | H35 | 122.6° | 121.4° |
| C29 | C35 | C38 | H35 | 119.8° | 119.3° |
| C29 | C35 | C38 | O40 | 145.1° | 119.3° |
| C35 | C29 | C28 | H281 | 103.7° | 80.4° |
| C35 | C29 | C28 | H282 | 134.6° | 156.2° |
| C29 | C35 | C38 | H38 | 92.2° | 119.3° |
| C29 | C35 | O37 | H37 | 180.0° | 180.0° |
| O31 | C32 | C33 | H321 | 120.2° | 120.0° |
| O31 | C32 | C33 | H322 | 120.2° | 120.0° |
| O31 | C32 | C33 | O34 | 178.0° | 65.0° |
| C32 | O31 | C29 | H29 | 23.6° | 27.4° |
| O31 | C32 | H321 | H322 | 119.4° | 120.0° |
| O31 | C32 | C33 | H331 | 58.3° | 175.0° |
| O31 | C32 | C33 | H332 | 62.4° | 55.0° |
| C32 | C33 | O34 | H331 | 119.6° | 120.0° |
| C32 | C33 | O34 | H332 | 119.6° | 120.0° |
| C33 | C32 | H321 | H322 | 119.4° | 120.0° |
| C32 | C33 | H331 | H332 | 121.0° | 120.0° |
| C32 | C33 | O34 | H34 | 180.0° | 180.0° |
| O34 | C33 | C32 | H321 | 61.8° | 55.0° |
| O34 | C33 | C32 | H322 | 57.8° | 175.0° |
| O34 | C33 | H331 | H332 | 121.0° | 120.0° |
| O37 | C35 | C38 | H35 | 123.6° | 121.4° |
| O37 | C35 | C38 | O40 | 28.6° | 0.0° |
| O37 | C35 | C38 | H38 | 151.2° | 121.4° |
| O37 | C35 | C29 | H29 | 7.7° | 24.2° |
| C35 | C38 | O40 | H38 | 121.9° | 121.5° |
| C35 | C38 | C26 | H26 | 78.9° | 95.1° |
| C38 | C35 | C29 | H29 | 124.3° | 95.1° |
| C38 | C35 | O37 | H37 | 65.5° | 62.8° |
| C35 | C38 | O40 | H40 | 63.1° | 62.9° |
| O40 | C38 | C26 | H26 | 42.6° | 24.2° |
| O40 | C38 | C35 | H35 | 95.1° | 121.4° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H21C | 60.4° | 180.0° |
| H11C | C1 | C2 | H22C | 60.4° | 60.0° |
| H12C | C1 | C2 | H21C | 59.6° | 60.0° |
| H12C | C1 | C2 | H22C | 179.6° | 60.0° |
| H13C | C1 | C2 | H21C | 179.6° | 60.0° |
| H13C | C1 | C2 | H22C | 59.5° | 180.0° |
| H21C | C2 | C3 | H31C | 168.0° | 180.0° |
| H21C | C2 | C3 | H32C | 48.5° | 60.0° |
| H22C | C2 | C3 | H31C | 71.2° | 59.9° |
| H22C | C2 | C3 | H32C | 169.3° | 180.0° |
| H8 | N8 | C9 | H9 | 83.0° | 170.7° |
| H9 | C9 | C11 | H111 | 145.0° | 145.0° |
| H9 | C9 | C11 | H112 | 4.0° | 0.0° |
| H9 | C9 | C12 | H12 | 148.9° | 145.1° |
| H111 | C11 | C12 | H12 | 3.9° | 0.0° |
| H112 | C11 | C12 | H12 | 145.0° | 145.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H26 | C26 | C28 | H281 | 158.1° | 160.9° |
| H26 | C26 | C28 | H282 | 36.4° | 37.5° |
| H26 | C26 | C38 | H38 | 164.6° | 145.6° |
| H281 | C28 | C29 | H29 | 137.6° | 160.8° |
| H282 | C28 | C29 | H29 | 15.9° | 37.5° |
| H38 | C38 | C35 | H35 | 27.6° | 0.0° |
| H38 | C38 | O40 | H40 | 58.8° | 58.6° |
| H29 | C29 | C35 | H35 | 115.8° | 145.6° |
| H35 | C35 | O37 | H37 | 57.4° | 58.6° |
| H321 | C32 | C33 | H331 | 178.5° | 65.0° |
| H321 | C32 | C33 | H332 | 57.8° | 175.0° |
| H322 | C32 | C33 | H331 | 61.9° | 55.0° |
| H322 | C32 | C33 | H332 | 177.4° | 65.0° |
| H331 | C33 | O34 | H34 | 60.4° | 60.0° |
| H332 | C33 | O34 | H34 | 60.4° | 60.0° |
