SVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C25 | sing | 1.74Å | 1.79Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.49Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | N9 | sing | 1.46Å | 1.47Å | |
| C13 | C17 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C17 | O19 | doub | 1.21Å | 1.26Å | |
| C17 | O18 | sing | 1.34Å | 1.26Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.50Å | 1.50Å | |
| C10 | O15 | doub | 1.21Å | 1.22Å | |
| C10 | N9 | sing | 1.33Å | 1.33Å | |
| N9 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.79Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C25 | C24 | 117.6° | 120.0° |
| CL2 | C25 | C20 | 121.6° | 120.0° |
| C24 | C25 | C20 | 120.8° | 119.9° |
| C25 | C24 | C23 | 119.0° | 120.0° |
| C25 | C24 | H24 | 120.5° | 120.0° |
| C25 | C20 | C21 | 117.6° | 120.0° |
| C25 | C20 | C14 | 123.3° | 120.0° |
| C24 | C23 | C22 | 120.5° | 120.0° |
| C23 | C24 | H24 | 120.5° | 120.0° |
| C24 | C23 | H23 | 119.7° | 120.0° |
| C23 | C22 | C21 | 122.5° | 120.0° |
| C22 | C23 | H23 | 119.7° | 120.0° |
| C23 | C22 | H22 | 118.7° | 120.0° |
| C22 | C21 | C20 | 119.6° | 120.0° |
| C21 | C22 | H22 | 118.8° | 120.0° |
| C22 | C21 | H21 | 120.2° | 119.9° |
| C21 | C20 | C14 | 119.1° | 120.0° |
| C20 | C21 | H21 | 120.2° | 120.1° |
| C20 | C14 | C13 | 107.0° | 109.3° |
| C20 | C14 | N9 | 108.4° | 109.3° |
| C20 | C14 | H14 | 109.8° | 109.4° |
| C13 | C14 | N9 | 112.7° | 110.5° |
| C14 | C13 | C17 | 111.8° | 109.6° |
| C14 | C13 | C12 | 117.7° | 108.7° |
| C13 | C14 | H14 | 109.0° | 109.3° |
| C14 | C13 | H13 | 106.6° | 109.6° |
| C14 | N9 | C10 | 124.9° | 124.1° |
| C14 | N9 | C8 | 109.1° | 117.9° |
| N9 | C14 | H14 | 110.0° | 109.1° |
| C17 | C13 | C12 | 106.3° | 109.6° |
| C13 | C17 | O19 | 118.4° | 120.1° |
| C13 | C17 | O18 | 117.6° | 119.9° |
| C17 | C13 | H13 | 107.1° | 109.7° |
| C13 | C12 | C11 | 111.6° | 108.4° |
| C12 | C13 | H13 | 106.9° | 109.7° |
| C13 | C12 | H121 | 108.9° | 109.7° |
| C13 | C12 | H122 | 108.9° | 109.7° |
| O19 | C17 | O18 | 123.9° | 120.0° |
| C17 | O18 | H18 | 109.5° | 116.9° |
| C12 | C11 | C10 | 106.4° | 109.9° |
| C11 | C12 | H121 | 108.9° | 109.7° |
| C11 | C12 | H122 | 108.9° | 109.7° |
| C12 | C11 | H111 | 110.2° | 109.4° |
| C12 | C11 | H112 | 110.2° | 109.4° |
| C11 | C10 | O15 | 118.7° | 118.3° |
| C11 | C10 | N9 | 117.8° | 123.5° |
| C10 | C11 | H111 | 110.3° | 109.5° |
| C10 | C11 | H112 | 110.2° | 109.3° |
| O15 | C10 | N9 | 123.5° | 118.2° |
| C10 | N9 | C8 | 125.8° | 117.9° |
| N9 | C8 | C7 | 113.8° | 109.5° |
| N9 | C8 | H81C | 108.4° | 109.5° |
| N9 | C8 | H82C | 108.4° | 109.5° |
| C8 | C7 | C2 | 104.9° | 109.5° |
| C7 | C8 | H81C | 108.4° | 109.4° |
| C7 | C8 | H82C | 108.4° | 109.4° |
| C8 | C7 | H71C | 110.6° | 109.4° |
| C8 | C7 | H72C | 110.6° | 109.4° |
| C7 | C2 | C3 | 120.6° | 120.0° |
| C7 | C2 | C1 | 119.2° | 120.0° |
| C2 | C7 | H71C | 110.6° | 109.5° |
| C2 | C7 | H72C | 110.6° | 109.5° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 120.2° | 120.1° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.6° | 120.1° |
| C4 | C5 | CL1 | 119.4° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H4 | 120.6° | 120.0° |
| CL1 | C5 | C6 | 119.4° | 120.0° |
| C5 | C6 | C1 | 119.2° | 119.9° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | H6 | 120.4° | 120.1° |
| H121 | C12 | H122 | 109.5° | 109.7° |
| H111 | C11 | H112 | 109.5° | 109.3° |
| H81C | C8 | H82C | 109.4° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C25 | C24 | C20 | 179.2° | 179.7° |
| CL2 | C25 | C24 | C23 | 179.1° | 180.0° |
| CL2 | C25 | C20 | C21 | 179.8° | 179.7° |
| CL2 | C25 | C20 | C14 | 1.8° | 0.0° |
| CL2 | C25 | C24 | H24 | 0.9° | 0.0° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 1.0° | 0.0° |
| C24 | C25 | C20 | C21 | 1.0° | 0.6° |
| C24 | C25 | C20 | C14 | 179.0° | 179.8° |
| C25 | C24 | C23 | H23 | 179.1° | 180.0° |
| C20 | C25 | C24 | C23 | 0.1° | 0.3° |
| C25 | C20 | C21 | C22 | 1.2° | 0.6° |
| C25 | C20 | C21 | C14 | 178.1° | 179.6° |
| C25 | C20 | C14 | C13 | 109.9° | 73.2° |
| C25 | C20 | C14 | N9 | 128.3° | 47.8° |
| C20 | C25 | C24 | H24 | 179.9° | 179.8° |
| C25 | C20 | C21 | H21 | 178.8° | 179.6° |
| C25 | C20 | C14 | H14 | 8.2° | 167.2° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.8° | 0.0° |
| C24 | C23 | C22 | H22 | 179.2° | 179.9° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.4° | 0.3° |
| C22 | C23 | C24 | H24 | 179.0° | 180.0° |
| C23 | C22 | C21 | H21 | 179.6° | 179.9° |
| C22 | C21 | C20 | H21 | 180.0° | 179.7° |
| C22 | C21 | C20 | C14 | 179.3° | 179.7° |
| C21 | C22 | C23 | H23 | 179.3° | 179.9° |
| C21 | C20 | C14 | C13 | 68.1° | 107.2° |
| C21 | C20 | C14 | N9 | 53.7° | 131.8° |
| C20 | C21 | C22 | H22 | 179.6° | 179.7° |
| C21 | C20 | C14 | H14 | 173.8° | 12.4° |
| C20 | C14 | C13 | N9 | 119.0° | 120.3° |
| C20 | C14 | C13 | H14 | 118.6° | 119.6° |
| C20 | C14 | N9 | H14 | 120.0° | 119.6° |
| C20 | C14 | C13 | C17 | 118.8° | 69.2° |
| C20 | C14 | C13 | C12 | 117.8° | 171.1° |
| C20 | C14 | N9 | C10 | 109.5° | 139.3° |
| C20 | C14 | N9 | C8 | 66.9° | 40.6° |
| C14 | C20 | C21 | H21 | 0.6° | 0.0° |
| C20 | C14 | C13 | H13 | 2.1° | 51.1° |
| C13 | C14 | N9 | H14 | 121.8° | 120.2° |
| C14 | C13 | C17 | C12 | 129.6° | 119.1° |
| C14 | C13 | C17 | H13 | 116.4° | 120.4° |
| C14 | C13 | C12 | H13 | 119.8° | 119.8° |
| C14 | C13 | C17 | O19 | 43.6° | 37.0° |
| C14 | C13 | C17 | O18 | 137.7° | 143.0° |
| C14 | C13 | C12 | C11 | 33.3° | 67.5° |
| C13 | C14 | N9 | C10 | 8.7° | 19.1° |
| C13 | C14 | N9 | C8 | 174.9° | 160.9° |
| C14 | C13 | C12 | H121 | 87.0° | 52.2° |
| C14 | C13 | C12 | H122 | 153.6° | 172.7° |
| N9 | C14 | C13 | C17 | 122.2° | 170.5° |
| N9 | C14 | C13 | C12 | 1.2° | 50.8° |
| C14 | N9 | C10 | C11 | 20.7° | 2.1° |
| C14 | N9 | C10 | O15 | 161.6° | 177.8° |
| C14 | N9 | C10 | C8 | 175.8° | 179.9° |
| C14 | N9 | C8 | C7 | 127.7° | 94.7° |
| N9 | C14 | C13 | H13 | 121.1° | 69.2° |
| C14 | N9 | C8 | H81C | 111.7° | 145.3° |
| C14 | N9 | C8 | H82C | 7.0° | 25.2° |
| C17 | C13 | C12 | H13 | 114.1° | 120.5° |
| C13 | C17 | O19 | O18 | 178.6° | 180.0° |
| C17 | C13 | C12 | C11 | 159.4° | 172.8° |
| C17 | C13 | C14 | H14 | 0.2° | 50.4° |
| C17 | C13 | C12 | H121 | 39.1° | 67.5° |
| C17 | C13 | C12 | H122 | 80.3° | 53.0° |
| C13 | C17 | O18 | H18 | 178.6° | 180.0° |
| C12 | C13 | C17 | O19 | 86.1° | 82.1° |
| C12 | C13 | C17 | O18 | 92.6° | 97.9° |
| C13 | C12 | C11 | H121 | 120.3° | 119.7° |
| C13 | C12 | C11 | H122 | 120.3° | 119.7° |
| C13 | C12 | C11 | C10 | 58.6° | 48.9° |
| C12 | C13 | C14 | H14 | 123.6° | 69.3° |
| C13 | C12 | H121 | H122 | 119.1° | 120.5° |
| C13 | C12 | C11 | H111 | 178.1° | 169.1° |
| C13 | C12 | C11 | H112 | 60.9° | 71.2° |
| O19 | C17 | C13 | H13 | 160.0° | 157.3° |
| O19 | C17 | O18 | H18 | 0.0° | 0.0° |
| O18 | C17 | C13 | H13 | 21.3° | 22.6° |
| C12 | C11 | C10 | H111 | 119.5° | 120.2° |
| C12 | C11 | C10 | H112 | 119.5° | 120.1° |
| C12 | C11 | C10 | O15 | 127.6° | 162.5° |
| C12 | C11 | C10 | N9 | 54.6° | 17.5° |
| C11 | C12 | C13 | H13 | 86.5° | 52.3° |
| C11 | C12 | H121 | H122 | 119.0° | 120.6° |
| C12 | C11 | H111 | H112 | 121.4° | 119.7° |
| C11 | C10 | O15 | N9 | 177.6° | 180.0° |
| C11 | C10 | N9 | C8 | 155.1° | 177.8° |
| C10 | C11 | C12 | H121 | 61.7° | 70.8° |
| C10 | C11 | C12 | H122 | 178.9° | 168.6° |
| C10 | C11 | H111 | H112 | 121.4° | 119.7° |
| O15 | C10 | N9 | C8 | 22.6° | 2.3° |
| O15 | C10 | C11 | H111 | 8.1° | 42.3° |
| O15 | C10 | C11 | H112 | 112.8° | 77.5° |
| C10 | N9 | C8 | C7 | 56.0° | 85.3° |
| C10 | N9 | C14 | H14 | 130.5° | 101.1° |
| N9 | C10 | C11 | H111 | 174.1° | 137.7° |
| N9 | C10 | C11 | H112 | 64.9° | 102.6° |
| C10 | N9 | C8 | H81C | 64.7° | 34.6° |
| C10 | N9 | C8 | H82C | 176.6° | 154.7° |
| N9 | C8 | C7 | H81C | 120.6° | 120.0° |
| N9 | C8 | C7 | H82C | 120.7° | 120.0° |
| N9 | C8 | C7 | C2 | 179.6° | 180.0° |
| C8 | N9 | C14 | H14 | 53.1° | 78.9° |
| N9 | C8 | H81C | H82C | 118.0° | 120.1° |
| N9 | C8 | C7 | H71C | 61.1° | 60.0° |
| N9 | C8 | C7 | H72C | 60.4° | 60.0° |
| C8 | C7 | C2 | H71C | 119.3° | 120.0° |
| C8 | C7 | C2 | H72C | 119.3° | 120.0° |
| C8 | C7 | C2 | C3 | 110.5° | 90.0° |
| C8 | C7 | C2 | C1 | 68.5° | 90.3° |
| C7 | C8 | H81C | H82C | 118.0° | 119.9° |
| C8 | C7 | H71C | H72C | 122.1° | 119.9° |
| C7 | C2 | C3 | C1 | 178.9° | 179.7° |
| C7 | C2 | C3 | C4 | 179.5° | 180.0° |
| C7 | C2 | C1 | C6 | 179.4° | 179.8° |
| C2 | C7 | C8 | H81C | 59.0° | 60.0° |
| C2 | C7 | C8 | H82C | 59.7° | 60.0° |
| C2 | C7 | H71C | H72C | 122.1° | 120.1° |
| C7 | C2 | C3 | H3 | 0.4° | 0.1° |
| C7 | C2 | C1 | H1 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.5° |
| C3 | C2 | C7 | H71C | 130.2° | 30.0° |
| C3 | C2 | C7 | H72C | 8.8° | 150.0° |
| C3 | C2 | C1 | H1 | 179.5° | 179.7° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.3° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C7 | H71C | 50.8° | 149.7° |
| C1 | C2 | C7 | H72C | 172.3° | 29.7° |
| C1 | C2 | C3 | H3 | 179.4° | 179.8° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | CL1 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C5 | CL1 | C6 | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.2° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| CL1 | C5 | C6 | C1 | 179.2° | 179.8° |
| CL1 | C5 | C4 | H4 | 0.9° | 0.0° |
| CL1 | C5 | C6 | H6 | 0.7° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.8° |
| C5 | C6 | C1 | H1 | 179.7° | 179.8° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| H24 | C24 | C23 | H23 | 0.9° | 0.0° |
| H23 | C23 | C22 | H22 | 0.8° | 0.0° |
| H22 | C22 | C21 | H21 | 0.4° | 0.0° |
| H14 | C14 | C13 | H13 | 116.5° | 170.8° |
| H13 | C13 | C12 | H121 | 153.2° | 172.0° |
| H13 | C13 | C12 | H122 | 33.8° | 67.5° |
| H121 | C12 | C11 | H111 | 57.8° | 49.4° |
| H121 | C12 | C11 | H112 | 178.8° | 169.1° |
| H122 | C12 | C11 | H111 | 61.6° | 71.2° |
| H122 | C12 | C11 | H112 | 59.4° | 48.5° |
| H81C | C8 | C7 | H71C | 178.3° | NaN° |
| H81C | C8 | C7 | H72C | 60.3° | 60.1° |
| H82C | C8 | C7 | H71C | 59.6° | 60.1° |
| H82C | C8 | C7 | H72C | 179.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| H1 | C1 | C6 | H6 | 0.3° | 0.0° |
