62C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| CL2 | C15 | sing | 1.74Å | 1.73Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| N7 | C2 | sing | 1.46Å | 1.45Å | |
| N7 | C8 | sing | 1.35Å | 1.33Å | |
| C10 | C8 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | doub | 1.35Å | 1.32Å | |
| C12 | C11 | sing | 1.47Å | 1.46Å | |
| C12 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.72Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C8 | O9 | doub | 1.22Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C1 | O5 | sing | 1.43Å | 1.39Å | |
| O6 | C6 | sing | 1.43Å | 1.42Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| N7 | H71 | sing | 0.97Å | 1.00Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| O3 | H32 | sing | 0.97Å | 0.95Å | |
| O4 | H42 | sing | 0.97Å | 0.95Å | |
| O6 | H63 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 109.9° | 109.5° |
| O3 | C3 | C2 | 107.9° | 109.5° |
| O3 | C3 | H31 | 110.4° | 109.6° |
| C3 | O3 | H32 | 109.5° | 114.0° |
| CL2 | C15 | C14 | 119.3° | 119.8° |
| CL2 | C15 | C16 | 120.6° | 119.9° |
| C13 | C14 | C15 | 119.4° | 120.1° |
| C14 | C13 | C12 | 121.1° | 119.9° |
| C14 | C13 | H131 | 119.4° | 120.1° |
| C13 | C14 | H141 | 120.3° | 119.9° |
| C14 | C15 | C16 | 120.1° | 120.3° |
| C15 | C14 | H141 | 120.3° | 119.9° |
| C13 | C12 | C11 | 120.7° | 120.2° |
| C13 | C12 | C17 | 118.7° | 119.7° |
| C12 | C13 | H131 | 119.4° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C15 | C16 | CL1 | 120.6° | 119.9° |
| O4 | C4 | C3 | 109.5° | 109.6° |
| O4 | C4 | C5 | 110.8° | 109.5° |
| O4 | C4 | H41 | 109.7° | 109.5° |
| C4 | O4 | H42 | 109.5° | 113.9° |
| C4 | C3 | C2 | 110.7° | 109.1° |
| C3 | C4 | C5 | 110.1° | 109.2° |
| C3 | C4 | H41 | 108.4° | 109.5° |
| C4 | C3 | H31 | 109.0° | 109.5° |
| C3 | C2 | N7 | 110.3° | 109.5° |
| C3 | C2 | C1 | 110.7° | 109.2° |
| C3 | C2 | H21 | 108.0° | 109.6° |
| C2 | C3 | H31 | 108.9° | 109.5° |
| C4 | C5 | C6 | 113.6° | 109.5° |
| C4 | C5 | O5 | 108.9° | 109.4° |
| C5 | C4 | H41 | 108.3° | 109.5° |
| C4 | C5 | H51 | 108.8° | 109.5° |
| C2 | N7 | C8 | 118.8° | 120.0° |
| N7 | C2 | C1 | 110.8° | 109.5° |
| C2 | N7 | H71 | 120.6° | 120.0° |
| N7 | C2 | H21 | 108.9° | 109.5° |
| N7 | C8 | C10 | 114.6° | 120.0° |
| N7 | C8 | O9 | 121.9° | 120.0° |
| C8 | N7 | H71 | 120.6° | 120.0° |
| C8 | C10 | C11 | 122.5° | 120.0° |
| C10 | C8 | O9 | 123.2° | 120.0° |
| C8 | C10 | H101 | 118.7° | 120.0° |
| C10 | C11 | C12 | 122.9° | 120.0° |
| C11 | C10 | H101 | 118.7° | 120.0° |
| C10 | C11 | H111 | 118.5° | 120.0° |
| C11 | C12 | C17 | 120.3° | 120.2° |
| C12 | C11 | H111 | 118.5° | 120.0° |
| C12 | C17 | C16 | 120.0° | 119.8° |
| C12 | C17 | H171 | 120.0° | 120.1° |
| C17 | C16 | CL1 | 118.9° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.1° |
| C2 | C1 | O1 | 108.8° | 109.5° |
| C2 | C1 | O5 | 109.5° | 109.4° |
| C1 | C2 | H21 | 108.0° | 109.5° |
| C2 | C1 | H11 | 107.5° | 109.5° |
| C6 | C5 | O5 | 106.2° | 109.5° |
| C5 | C6 | O6 | 110.1° | 109.5° |
| C6 | C5 | H51 | 109.1° | 109.5° |
| C5 | C6 | H61 | 109.3° | 109.4° |
| C5 | C6 | H62 | 109.3° | 109.5° |
| C5 | O5 | C1 | 112.7° | 114.1° |
| O5 | C5 | H51 | 110.2° | 109.5° |
| O1 | C1 | O5 | 112.5° | 109.5° |
| O1 | C1 | H11 | 109.2° | 109.5° |
| C1 | O1 | H12 | 109.5° | 114.0° |
| O5 | C1 | H11 | 109.3° | 109.4° |
| O6 | C6 | H61 | 109.3° | 109.5° |
| O6 | C6 | H62 | 109.3° | 109.5° |
| C6 | O6 | H63 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | O4 | 68.2° | 63.2° |
| O3 | C3 | C4 | C2 | 119.1° | 119.9° |
| O3 | C3 | C4 | H31 | 121.2° | 120.2° |
| O3 | C3 | C2 | H31 | 119.9° | 120.3° |
| O3 | C3 | C4 | C5 | 169.7° | 176.8° |
| O3 | C3 | C2 | N7 | 66.3° | 63.2° |
| O3 | C3 | C2 | C1 | 170.7° | 176.8° |
| O3 | C3 | C4 | H41 | 51.5° | 57.0° |
| O3 | C3 | C2 | H21 | 52.7° | 56.9° |
| CL2 | C15 | C14 | C13 | 179.3° | 179.8° |
| CL2 | C15 | C14 | C16 | 179.7° | 179.8° |
| CL2 | C15 | C16 | C17 | 179.6° | 179.9° |
| CL2 | C15 | C16 | CL1 | 0.7° | 0.1° |
| CL2 | C15 | C14 | H141 | 0.8° | 0.2° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | C11 | 176.6° | 179.8° |
| C14 | C13 | C12 | C17 | 2.9° | 0.3° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C14 | C15 | C16 | CL1 | 179.7° | 179.8° |
| C15 | C14 | C13 | H131 | 178.9° | 179.7° |
| C13 | C12 | C11 | C10 | 4.4° | 180.0° |
| C13 | C12 | C11 | C17 | 173.5° | 180.0° |
| C13 | C12 | C17 | C16 | 3.3° | 0.6° |
| C13 | C12 | C17 | H171 | 176.7° | 180.0° |
| C12 | C13 | C14 | H141 | 178.9° | 180.0° |
| C13 | C12 | C11 | H111 | 175.6° | 0.0° |
| C15 | C16 | C17 | C12 | 1.8° | 0.5° |
| C15 | C16 | C17 | CL1 | 179.7° | 180.0° |
| C15 | C16 | C17 | H171 | 178.1° | 180.0° |
| C16 | C15 | C14 | H141 | 179.6° | 180.0° |
| O4 | C4 | C3 | C5 | 122.1° | 119.9° |
| O4 | C4 | C3 | H41 | 119.6° | 120.2° |
| O4 | C4 | C3 | C2 | 172.8° | 176.9° |
| O4 | C4 | C5 | H41 | 120.4° | 120.2° |
| O4 | C4 | C5 | C6 | 64.4° | 62.4° |
| O4 | C4 | C5 | O5 | 177.5° | 177.6° |
| O4 | C4 | C5 | H51 | 57.3° | 57.6° |
| O4 | C4 | C3 | H31 | 53.0° | 57.0° |
| C4 | C3 | C2 | H31 | 119.8° | 119.9° |
| C3 | C4 | C5 | H41 | 118.4° | 119.9° |
| C4 | C3 | C2 | N7 | 173.5° | 176.9° |
| C4 | C3 | C2 | C1 | 50.4° | 57.0° |
| C3 | C4 | C5 | C6 | 174.3° | 177.6° |
| C3 | C4 | C5 | O5 | 56.2° | 57.6° |
| C3 | C4 | C5 | H51 | 64.0° | 62.4° |
| C4 | C3 | C2 | H21 | 67.6° | 62.9° |
| C4 | C3 | O3 | H32 | 180.0° | 60.0° |
| C3 | C4 | O4 | H42 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 50.7° | 57.0° |
| C3 | C2 | N7 | C1 | 123.0° | 119.7° |
| C3 | C2 | N7 | H21 | 118.4° | 120.2° |
| C3 | C2 | N7 | C8 | 166.1° | 155.3° |
| C3 | C2 | C1 | H21 | 118.0° | 119.9° |
| C3 | C2 | C1 | O1 | 66.9° | 62.4° |
| C3 | C2 | C1 | O5 | 56.4° | 57.6° |
| C2 | C3 | C4 | H41 | 67.6° | 62.9° |
| C3 | C2 | N7 | H71 | 13.9° | 24.7° |
| C3 | C2 | C1 | H11 | 174.9° | 177.6° |
| C2 | C3 | O3 | H32 | 59.2° | 179.6° |
| C4 | C5 | C6 | O5 | 119.6° | 120.0° |
| C4 | C5 | C6 | H51 | 121.6° | 120.0° |
| C4 | C5 | O5 | H51 | 119.3° | 120.0° |
| C4 | C5 | O5 | C1 | 65.0° | 61.2° |
| C4 | C5 | C6 | O6 | 56.3° | 175.0° |
| C4 | C5 | C6 | H61 | 176.4° | 55.0° |
| C4 | C5 | C6 | H62 | 63.8° | 65.0° |
| C5 | C4 | C3 | H31 | 69.1° | 62.9° |
| C5 | C4 | O4 | H42 | 58.3° | 60.1° |
| C2 | N7 | C8 | H71 | 180.0° | 179.9° |
| C2 | N7 | C8 | C10 | 177.2° | 180.0° |
| N7 | C2 | C1 | H21 | 119.2° | 120.1° |
| C2 | N7 | C8 | O9 | 2.8° | 0.0° |
| N7 | C2 | C1 | O1 | 55.9° | 57.6° |
| N7 | C2 | C1 | O5 | 179.1° | 177.6° |
| N7 | C2 | C1 | H11 | 62.3° | 62.5° |
| N7 | C2 | C3 | H31 | 53.6° | 57.0° |
| N7 | C8 | C10 | O9 | 174.3° | 179.9° |
| N7 | C8 | C10 | C11 | 160.8° | 180.0° |
| C8 | N7 | C2 | C1 | 70.9° | 85.0° |
| N7 | C8 | C10 | H101 | 19.2° | 0.0° |
| C8 | N7 | C2 | H21 | 47.8° | 35.1° |
| C8 | C10 | C11 | H101 | 180.0° | 180.0° |
| C8 | C10 | C11 | C12 | 174.8° | 180.0° |
| C8 | C10 | C11 | H111 | 5.2° | 0.0° |
| C10 | C8 | N7 | H71 | 2.8° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C17 | 169.1° | 0.0° |
| C11 | C10 | C8 | O9 | 24.9° | 0.0° |
| C11 | C12 | C17 | C16 | 176.9° | 179.5° |
| C12 | C11 | C10 | H101 | 5.2° | 0.0° |
| C11 | C12 | C13 | H131 | 3.4° | 0.0° |
| C11 | C12 | C17 | H171 | 3.1° | 0.0° |
| C12 | C17 | C16 | H171 | 180.0° | 179.5° |
| C12 | C17 | C16 | CL1 | 178.4° | 179.5° |
| C17 | C12 | C13 | H131 | 177.1° | 180.0° |
| C17 | C12 | C11 | H111 | 10.9° | 180.0° |
| CL1 | C16 | C17 | H171 | 1.6° | 0.0° |
| C2 | C1 | O5 | C5 | 64.9° | 61.2° |
| C2 | C1 | O1 | O5 | 121.4° | 119.9° |
| C2 | C1 | O1 | H11 | 117.1° | 120.1° |
| C2 | C1 | O5 | H11 | 117.5° | 120.0° |
| C1 | C2 | N7 | H71 | 109.0° | 95.0° |
| C2 | C1 | O1 | H12 | 180.0° | 180.0° |
| C1 | C2 | C3 | H31 | 69.4° | 62.9° |
| O9 | C8 | C10 | H101 | 155.1° | 179.9° |
| O9 | C8 | N7 | H71 | 177.2° | 179.9° |
| C6 | C5 | O5 | H51 | 118.0° | 120.0° |
| C6 | C5 | O5 | C1 | 172.3° | 178.8° |
| C5 | C6 | O6 | H61 | 120.1° | 120.0° |
| C5 | C6 | O6 | H62 | 120.1° | 120.0° |
| C6 | C5 | C4 | H41 | 55.9° | 57.7° |
| C5 | C6 | H61 | H62 | 119.7° | 120.0° |
| C5 | C6 | O6 | H63 | 180.0° | 180.0° |
| C5 | O5 | C1 | O1 | 56.2° | 58.8° |
| O5 | C5 | C6 | O6 | 63.3° | 65.0° |
| O5 | C5 | C4 | H41 | 62.2° | 62.3° |
| O5 | C5 | C6 | H61 | 56.8° | 174.9° |
| O5 | C5 | C6 | H62 | 176.5° | 55.0° |
| C5 | O5 | C1 | H11 | 177.7° | 178.8° |
| O1 | C1 | O5 | H11 | 121.5° | 120.0° |
| O1 | C1 | C2 | H21 | 175.1° | 177.7° |
| C1 | O5 | C5 | H51 | 54.3° | 58.8° |
| O5 | C1 | C2 | H21 | 61.7° | 62.3° |
| O5 | C1 | O1 | H12 | 58.5° | 60.1° |
| O6 | C6 | C5 | H51 | 177.9° | 55.0° |
| O6 | C6 | H61 | H62 | 119.7° | 120.0° |
| H41 | C4 | C5 | H51 | 177.7° | 177.8° |
| H41 | C4 | C3 | H31 | 172.6° | 177.2° |
| H41 | C4 | O4 | H42 | 61.2° | 60.1° |
| H51 | C5 | C6 | H61 | 62.0° | 65.1° |
| H51 | C5 | C6 | H62 | 57.8° | 175.0° |
| H61 | C6 | O6 | H63 | 59.9° | 60.0° |
| H62 | C6 | O6 | H63 | 59.9° | 60.0° |
| H101 | C10 | C11 | H111 | 174.8° | 180.0° |
| H131 | C13 | C14 | H141 | 1.1° | 0.2° |
| H71 | N7 | C2 | H21 | 132.3° | 144.9° |
| H21 | C2 | C1 | H11 | 56.9° | 57.6° |
| H21 | C2 | C3 | H31 | 172.6° | 177.2° |
| H11 | C1 | O1 | H12 | 63.0° | 59.9° |
| H31 | C3 | O3 | H32 | 59.7° | 60.2° |
