ND0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | C25 | doub | 1.29Å | 1.32Å | Aromatic |
| N26 | C27 | sing | 1.32Å | 1.33Å | Aromatic |
| C25 | S24 | sing | 1.71Å | 1.73Å | Aromatic |
| C27 | C23 | doub | 1.35Å | 1.39Å | Aromatic |
| S24 | C23 | sing | 1.76Å | 1.72Å | Aromatic |
| C23 | C20 | sing | 1.48Å | 1.39Å | |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.45Å | |
| N16 | C14 | sing | 1.35Å | 1.45Å | |
| C14 | O15 | doub | 1.22Å | 1.20Å | |
| C14 | C12 | sing | 1.47Å | 1.51Å | |
| C12 | N11 | sing | 1.38Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| N11 | C10 | sing | 1.34Å | 1.31Å | Aromatic |
| C13 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| F29 | C28 | sing | 1.40Å | 1.36Å | |
| C9 | C7 | sing | 1.47Å | 1.52Å | |
| F31 | C28 | sing | 1.40Å | 1.36Å | |
| C28 | C4 | sing | 1.51Å | 1.52Å | |
| C28 | F30 | sing | 1.40Å | 1.36Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.52Å | |
| C7 | O8 | doub | 1.22Å | 1.19Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C1 | H011 | sing | 1.08Å | 1.08Å | |
| C2 | H021 | sing | 1.08Å | 1.08Å | |
| C3 | H031 | sing | 1.08Å | 1.08Å | |
| C6 | H061 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N26 | C27 | 118.4° | 117.2° |
| N26 | C25 | S24 | 105.5° | 110.4° |
| N26 | C25 | H251 | 127.3° | 124.8° |
| N26 | C27 | C23 | 115.5° | 114.2° |
| N26 | C27 | H271 | 122.2° | 122.9° |
| C25 | S24 | C23 | 96.0° | 90.3° |
| S24 | C25 | H251 | 127.3° | 124.8° |
| C27 | C23 | S24 | 104.5° | 107.8° |
| C27 | C23 | C20 | 130.2° | 126.1° |
| C23 | C27 | H271 | 122.3° | 122.9° |
| S24 | C23 | C20 | 125.1° | 126.1° |
| C23 | C20 | C19 | 122.0° | 120.1° |
| C23 | C20 | C21 | 118.8° | 120.1° |
| C19 | C20 | C21 | 119.1° | 119.8° |
| C20 | C19 | C18 | 121.0° | 119.9° |
| C20 | C19 | H191 | 119.5° | 120.0° |
| C20 | C21 | C22 | 120.3° | 119.9° |
| C20 | C21 | H211 | 119.8° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.1° |
| C19 | C18 | H181 | 119.9° | 119.9° |
| C18 | C19 | H191 | 119.5° | 120.1° |
| C21 | C22 | C17 | 119.7° | 120.1° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C21 | C22 | H221 | 120.2° | 119.9° |
| C18 | C17 | C22 | 119.6° | 120.1° |
| C18 | C17 | N16 | 115.8° | 120.0° |
| C17 | C18 | H181 | 119.9° | 119.9° |
| C22 | C17 | N16 | 124.2° | 119.9° |
| C17 | C22 | H221 | 120.1° | 120.0° |
| C17 | N16 | C14 | 125.1° | 120.0° |
| C17 | N16 | H161 | 117.4° | 120.0° |
| N16 | C14 | O15 | 123.3° | 120.0° |
| N16 | C14 | C12 | 113.5° | 120.0° |
| C14 | N16 | H161 | 117.4° | 120.0° |
| O15 | C14 | C12 | 123.1° | 120.0° |
| C14 | C12 | N11 | 122.6° | 125.8° |
| C14 | C12 | C13 | 128.2° | 125.9° |
| N11 | C12 | C13 | 108.9° | 108.3° |
| C12 | N11 | C10 | 110.3° | 109.2° |
| C12 | N11 | H111 | 124.8° | 125.4° |
| C12 | C13 | C9 | 105.4° | 107.0° |
| C12 | C13 | H131 | 127.3° | 126.5° |
| N11 | C10 | C9 | 107.7° | 108.4° |
| N11 | C10 | H101 | 126.1° | 125.8° |
| C10 | N11 | H111 | 124.8° | 125.3° |
| C13 | C9 | C10 | 107.6° | 107.0° |
| C13 | C9 | C7 | 125.8° | 126.5° |
| C9 | C13 | H131 | 127.3° | 126.5° |
| C10 | C9 | C7 | 126.6° | 126.5° |
| C9 | C10 | H101 | 126.1° | 125.8° |
| F29 | C28 | F31 | 109.8° | 109.5° |
| F29 | C28 | C4 | 111.9° | 109.5° |
| F29 | C28 | F30 | 107.3° | 109.5° |
| C9 | C7 | C5 | 115.7° | 120.0° |
| C9 | C7 | O8 | 120.3° | 120.0° |
| F31 | C28 | C4 | 109.0° | 109.5° |
| F31 | C28 | F30 | 108.8° | 109.5° |
| C4 | C28 | F30 | 110.1° | 109.5° |
| C28 | C4 | C3 | 119.6° | 120.1° |
| C28 | C4 | C5 | 121.4° | 120.1° |
| C3 | C4 | C5 | 118.9° | 119.8° |
| C4 | C3 | C2 | 120.5° | 120.2° |
| C4 | C3 | H031 | 119.8° | 120.0° |
| C4 | C5 | C7 | 121.4° | 120.2° |
| C4 | C5 | C6 | 120.1° | 119.7° |
| C5 | C7 | O8 | 124.0° | 120.0° |
| C7 | C5 | C6 | 118.5° | 120.1° |
| C3 | C2 | C1 | 120.5° | 120.3° |
| C3 | C2 | H021 | 119.8° | 119.8° |
| C2 | C3 | H031 | 119.8° | 119.9° |
| C5 | C6 | C1 | 120.7° | 119.8° |
| C5 | C6 | H061 | 119.6° | 120.1° |
| C2 | C1 | C6 | 119.4° | 120.2° |
| C2 | C1 | H011 | 120.3° | 119.9° |
| C1 | C2 | H021 | 119.7° | 119.9° |
| C6 | C1 | H011 | 120.3° | 119.9° |
| C1 | C6 | H061 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | C25 | S24 | H251 | 180.0° | 179.8° |
| C25 | N26 | C27 | C23 | 1.9° | 0.0° |
| N26 | C25 | S24 | C23 | 1.1° | 0.3° |
| C25 | N26 | C27 | H271 | 178.1° | 180.0° |
| C27 | N26 | C25 | S24 | 0.2° | 0.2° |
| N26 | C27 | C23 | H271 | 180.0° | 180.0° |
| N26 | C27 | C23 | S24 | 2.5° | 0.2° |
| N26 | C27 | C23 | C20 | 177.7° | 180.0° |
| C27 | N26 | C25 | H251 | 179.8° | 180.0° |
| C25 | S24 | C23 | C27 | 2.0° | 0.3° |
| C25 | S24 | C23 | C20 | 177.6° | 179.9° |
| C27 | C23 | S24 | C20 | 175.5° | 179.8° |
| C27 | C23 | C20 | C19 | 4.5° | 180.0° |
| C27 | C23 | C20 | C21 | 179.2° | 0.0° |
| S24 | C23 | C20 | C19 | 169.8° | 0.3° |
| S24 | C23 | C20 | C21 | 6.5° | 179.7° |
| C23 | S24 | C25 | H251 | 178.9° | 179.9° |
| S24 | C23 | C27 | H271 | 177.5° | 179.8° |
| C23 | C20 | C19 | C21 | 176.2° | 180.0° |
| C23 | C20 | C19 | C18 | 176.7° | 180.0° |
| C23 | C20 | C21 | C22 | 177.0° | 179.8° |
| C23 | C20 | C19 | H191 | 3.3° | 0.0° |
| C23 | C20 | C21 | H211 | 3.0° | 0.0° |
| C20 | C23 | C27 | H271 | 2.3° | 0.0° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.3° |
| C20 | C19 | C18 | C17 | 2.2° | 0.0° |
| C20 | C19 | C18 | H181 | 177.8° | 180.0° |
| C19 | C20 | C21 | H211 | 179.4° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 1.8° | 0.5° |
| C21 | C20 | C19 | H191 | 179.6° | 180.0° |
| C20 | C21 | C22 | H221 | 178.2° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 4.5° | 0.3° |
| C19 | C18 | C17 | N16 | 178.1° | 179.9° |
| C21 | C22 | C17 | C18 | 4.3° | 0.5° |
| C21 | C22 | C17 | H221 | 180.0° | 179.5° |
| C21 | C22 | C17 | N16 | 177.4° | 179.7° |
| C18 | C17 | C22 | N16 | 173.0° | 179.8° |
| C18 | C17 | N16 | C14 | 168.3° | 144.2° |
| C17 | C18 | C19 | H191 | 177.8° | 180.0° |
| C18 | C17 | C22 | H221 | 175.7° | 180.0° |
| C18 | C17 | N16 | H161 | 11.7° | 35.9° |
| C22 | C17 | N16 | C14 | 18.4° | 36.1° |
| C22 | C17 | C18 | H181 | 175.5° | 179.7° |
| C17 | C22 | C21 | H211 | 178.2° | 179.8° |
| C22 | C17 | N16 | H161 | 161.6° | 143.9° |
| C17 | N16 | C14 | H161 | 180.0° | 179.9° |
| C17 | N16 | C14 | O15 | 0.7° | 5.3° |
| C17 | N16 | C14 | C12 | 175.1° | 174.7° |
| N16 | C17 | C18 | H181 | 1.9° | 0.0° |
| N16 | C17 | C22 | H221 | 2.6° | 0.3° |
| N16 | C14 | O15 | C12 | 175.5° | 180.0° |
| N16 | C14 | C12 | N11 | 31.7° | 0.0° |
| N16 | C14 | C12 | C13 | 154.9° | 179.7° |
| O15 | C14 | C12 | N11 | 144.1° | 179.9° |
| O15 | C14 | C12 | C13 | 29.3° | 0.3° |
| O15 | C14 | N16 | H161 | 179.3° | 174.7° |
| C14 | C12 | N11 | C13 | 174.5° | 179.8° |
| C14 | C12 | N11 | C10 | 177.2° | 180.0° |
| C14 | C12 | C13 | C9 | 176.0° | 179.9° |
| C14 | C12 | C13 | H131 | 4.0° | 0.3° |
| C14 | C12 | N11 | H111 | 2.8° | 0.2° |
| C12 | C14 | N16 | H161 | 4.8° | 5.3° |
| C12 | N11 | C10 | H111 | 180.0° | 179.8° |
| N11 | C12 | C13 | C9 | 1.8° | 0.4° |
| C12 | N11 | C10 | C9 | 2.4° | 0.0° |
| C12 | N11 | C10 | H101 | 177.6° | 179.7° |
| N11 | C12 | C13 | H131 | 178.2° | 179.9° |
| C13 | C12 | N11 | C10 | 2.7° | 0.2° |
| C12 | C13 | C9 | H131 | 180.0° | 179.5° |
| C12 | C13 | C9 | C10 | 0.4° | 0.4° |
| C12 | C13 | C9 | C7 | 178.5° | 179.6° |
| C13 | C12 | N11 | H111 | 177.3° | 180.0° |
| N11 | C10 | C9 | C13 | 1.2° | 0.3° |
| N11 | C10 | C9 | H101 | 180.0° | 179.7° |
| N11 | C10 | C9 | C7 | 180.0° | 179.7° |
| C13 | C9 | C10 | C7 | 178.9° | 180.0° |
| C13 | C9 | C7 | C5 | 10.9° | 173.8° |
| C13 | C9 | C7 | O8 | 167.7° | 6.1° |
| C13 | C9 | C10 | H101 | 178.8° | 180.0° |
| C10 | C9 | C7 | C5 | 167.8° | 6.2° |
| C10 | C9 | C7 | O8 | 13.6° | 173.9° |
| C10 | C9 | C13 | H131 | 179.6° | 179.9° |
| C9 | C10 | N11 | H111 | 177.6° | 179.7° |
| F29 | C28 | F31 | C4 | 122.9° | 120.0° |
| F29 | C28 | F31 | F30 | 117.1° | 120.0° |
| F29 | C28 | C4 | F30 | 119.1° | 120.0° |
| F29 | C28 | C4 | C3 | 140.9° | 119.9° |
| F29 | C28 | C4 | C5 | 42.1° | 59.9° |
| C9 | C7 | C5 | C4 | 99.7° | 76.5° |
| C9 | C7 | C5 | O8 | 178.5° | 179.9° |
| C9 | C7 | C5 | C6 | 79.3° | 103.7° |
| C7 | C9 | C10 | H101 | 0.1° | 0.0° |
| C7 | C9 | C13 | H131 | 1.5° | 0.0° |
| F31 | C28 | C4 | F30 | 119.2° | 120.0° |
| F31 | C28 | C4 | C3 | 19.3° | 120.0° |
| F31 | C28 | C4 | C5 | 163.7° | 60.1° |
| C28 | C4 | C3 | C5 | 177.1° | 179.9° |
| C28 | C4 | C5 | C7 | 2.7° | 0.0° |
| C28 | C4 | C3 | C2 | 178.7° | 180.0° |
| C28 | C4 | C5 | C6 | 178.2° | 179.8° |
| C28 | C4 | C3 | H031 | 1.3° | 0.1° |
| F30 | C28 | C4 | C3 | 100.0° | 0.0° |
| F30 | C28 | C4 | C5 | 77.0° | 179.9° |
| C3 | C4 | C5 | C7 | 179.8° | 179.9° |
| C4 | C3 | C2 | H031 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H021 | 179.7° | 179.9° |
| C4 | C5 | C7 | C6 | 179.0° | 179.8° |
| C4 | C5 | C7 | O8 | 81.7° | 103.4° |
| C5 | C4 | C3 | C2 | 1.6° | 0.1° |
| C4 | C5 | C6 | C1 | 0.5° | 0.5° |
| C5 | C4 | C3 | H031 | 178.4° | 180.0° |
| C4 | C5 | C6 | H061 | 179.5° | 180.0° |
| C7 | C5 | C6 | C1 | 178.6° | 179.7° |
| C7 | C5 | C6 | H061 | 1.5° | 0.2° |
| O8 | C7 | C5 | C6 | 99.2° | 76.4° |
| C3 | C2 | C1 | H021 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.3° |
| C3 | C2 | C1 | H011 | 178.5° | 180.0° |
| C5 | C6 | C1 | C2 | 1.8° | 0.5° |
| C5 | C6 | C1 | H061 | 180.0° | 179.5° |
| C5 | C6 | C1 | H011 | 178.1° | 179.7° |
| C2 | C1 | C6 | H011 | 180.0° | 179.8° |
| C1 | C2 | C3 | H031 | 179.8° | 180.0° |
| C2 | C1 | C6 | H061 | 178.1° | 180.0° |
| C6 | C1 | C2 | H021 | 178.5° | 179.7° |
| H101 | C10 | N11 | H111 | 2.4° | 0.0° |
| H011 | C1 | C2 | H021 | 1.5° | 0.0° |
| H011 | C1 | C6 | H061 | 1.9° | 0.2° |
| H021 | C2 | C3 | H031 | 0.3° | 0.0° |
| H181 | C18 | C19 | H191 | 2.2° | 0.0° |
| H211 | C21 | C22 | H221 | 1.8° | 0.3° |






