RNN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C6 | sing | 1.51Å | 1.49Å | |
| C15 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C15 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C16 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C16 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | N17 | sing | 1.47Å | 1.47Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | N18 | sing | 1.46Å | 1.43Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| S23 | C15 | sing | 1.81Å | 1.77Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| S24 | C16 | sing | 1.81Å | 1.79Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N17 | S23 | sing | 1.66Å | 1.70Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N18 | S24 | sing | 1.66Å | 1.69Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| S23 | O19 | doub | 1.42Å | 1.44Å | |
| O20 | S23 | doub | 1.42Å | 1.46Å | |
| S24 | O21 | doub | 1.42Å | 1.45Å | |
| O22 | S24 | doub | 1.42Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 120.6° | 120.0° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C2 | C6 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C5 | C1 | H1 | 119.7° | 120.1° |
| C1 | C5 | C3 | 119.7° | 120.0° |
| C1 | C5 | C11 | 118.9° | 120.0° |
| C6 | C2 | H2 | 120.2° | 120.0° |
| C2 | C6 | C4 | 119.7° | 120.0° |
| C2 | C6 | C12 | 120.9° | 120.0° |
| C4 | C3 | C5 | 119.8° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C6 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.1° |
| C5 | C3 | H3 | 120.1° | 120.0° |
| C3 | C5 | C11 | 121.4° | 120.0° |
| C6 | C4 | H4 | 119.7° | 119.9° |
| C4 | C6 | C12 | 119.5° | 120.0° |
| C5 | C11 | C13 | 113.6° | 109.5° |
| C5 | C11 | H11 | 108.1° | 109.5° |
| C5 | C11 | H11A | 108.1° | 109.5° |
| C6 | C12 | C14 | 114.8° | 109.5° |
| C6 | C12 | H12 | 107.8° | 109.5° |
| C6 | C12 | H12A | 107.8° | 109.5° |
| C15 | C7 | H7 | 109.5° | 109.4° |
| C15 | C7 | H7A | 109.5° | 109.5° |
| C15 | C7 | H7B | 109.5° | 109.5° |
| C7 | C15 | C8 | 111.2° | 109.4° |
| C7 | C15 | S23 | 110.6° | 109.5° |
| C7 | C15 | H15 | 107.0° | 109.5° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| H7 | C7 | H7B | 109.4° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| C15 | C8 | H8 | 109.5° | 109.5° |
| C15 | C8 | H8A | 109.4° | 109.4° |
| C15 | C8 | H8B | 109.5° | 109.5° |
| C8 | C15 | S23 | 107.9° | 109.5° |
| C8 | C15 | H15 | 109.8° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
| C16 | C9 | H9 | 109.5° | 109.5° |
| C16 | C9 | H9A | 109.5° | 109.4° |
| C16 | C9 | H9B | 109.5° | 109.5° |
| C9 | C16 | C10 | 110.5° | 109.5° |
| C9 | C16 | S24 | 111.6° | 109.5° |
| C9 | C16 | H16 | 106.9° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| C16 | C10 | H10 | 109.5° | 109.5° |
| C16 | C10 | H10A | 109.5° | 109.4° |
| C16 | C10 | H10B | 109.5° | 109.4° |
| C10 | C16 | S24 | 108.1° | 109.5° |
| C10 | C16 | H16 | 110.5° | 109.4° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C13 | C11 | H11 | 108.1° | 109.5° |
| C13 | C11 | H11A | 108.1° | 109.4° |
| C11 | C13 | N17 | 108.3° | 109.5° |
| C11 | C13 | H13 | 109.9° | 109.5° |
| C11 | C13 | H13A | 109.8° | 109.5° |
| H11 | C11 | H11A | 110.8° | 109.4° |
| C14 | C12 | H12 | 107.8° | 109.5° |
| C14 | C12 | H12A | 107.7° | 109.4° |
| C12 | C14 | N18 | 110.6° | 109.5° |
| C12 | C14 | H14 | 109.1° | 109.5° |
| C12 | C14 | H14A | 109.1° | 109.4° |
| H12 | C12 | H12A | 111.1° | 109.5° |
| N17 | C13 | H13 | 109.8° | 109.4° |
| N17 | C13 | H13A | 109.9° | 109.5° |
| C13 | N17 | S23 | 120.4° | 120.0° |
| C13 | N17 | HN17 | 106.0° | 120.0° |
| H13 | C13 | H13A | 109.1° | 109.5° |
| N18 | C14 | H14 | 109.1° | 109.5° |
| N18 | C14 | H14A | 109.1° | 109.4° |
| C14 | N18 | S24 | 119.2° | 120.0° |
| C14 | N18 | HN18 | 106.3° | 119.9° |
| H14 | C14 | H14A | 109.8° | 109.5° |
| S23 | C15 | H15 | 110.4° | 109.5° |
| C15 | S23 | N17 | 101.5° | 104.5° |
| C15 | S23 | O19 | 107.7° | 110.6° |
| C15 | S23 | O20 | 108.5° | 110.5° |
| S24 | C16 | H16 | 109.4° | 109.5° |
| C16 | S24 | N18 | 103.8° | 104.4° |
| C16 | S24 | O21 | 104.8° | 110.6° |
| C16 | S24 | O22 | 106.6° | 110.5° |
| S23 | N17 | HN17 | 106.0° | 120.0° |
| N17 | S23 | O19 | 108.3° | 104.3° |
| N17 | S23 | O20 | 105.1° | 104.2° |
| S24 | N18 | HN18 | 106.4° | 120.0° |
| N18 | S24 | O21 | 111.9° | 104.3° |
| N18 | S24 | O22 | 107.0° | 104.3° |
| O19 | S23 | O20 | 123.6° | 121.0° |
| O21 | S24 | O22 | 121.2° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | C2 | C6 | H2 | 180.0° | 180.0° |
| C2 | C1 | C5 | C3 | 1.0° | 0.2° |
| C1 | C2 | C6 | C4 | 0.6° | 0.0° |
| C2 | C1 | C5 | C11 | 179.7° | 179.7° |
| C1 | C2 | C6 | C12 | 179.6° | 180.0° |
| C5 | C1 | C2 | C6 | 0.5° | 0.0° |
| C5 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C5 | C3 | C4 | 1.5° | 0.5° |
| C1 | C5 | C3 | C11 | 178.7° | 179.9° |
| C1 | C5 | C3 | H3 | 178.5° | 179.9° |
| C1 | C5 | C11 | C13 | 151.0° | 90.0° |
| C1 | C5 | C11 | H11 | 31.0° | 149.9° |
| C1 | C5 | C11 | H11A | 89.0° | 29.9° |
| H1 | C1 | C2 | C6 | 179.5° | 179.8° |
| H1 | C1 | C2 | H2 | 0.5° | 0.2° |
| H1 | C1 | C5 | C3 | 179.0° | 180.0° |
| H1 | C1 | C5 | C11 | 0.3° | 0.1° |
| C2 | C6 | C4 | C3 | 1.1° | 0.2° |
| C2 | C6 | C4 | C12 | 179.8° | 180.0° |
| C2 | C6 | C4 | H4 | 178.9° | 179.7° |
| C2 | C6 | C12 | C14 | 33.4° | 90.0° |
| C2 | C6 | C12 | H12 | 153.4° | 150.0° |
| C2 | C6 | C12 | H12A | 86.6° | 30.0° |
| H2 | C2 | C6 | C4 | 179.4° | 180.0° |
| H2 | C2 | C6 | C12 | 0.4° | 0.1° |
| C4 | C3 | C5 | H3 | 180.0° | 179.5° |
| C3 | C4 | C6 | H4 | 180.0° | 179.5° |
| C4 | C3 | C5 | C11 | 179.8° | 179.5° |
| C3 | C4 | C6 | C12 | 179.1° | 179.7° |
| C5 | C3 | C4 | C6 | 1.6° | 0.5° |
| C5 | C3 | C4 | H4 | 178.4° | 180.0° |
| C3 | C5 | C11 | C13 | 30.3° | 90.1° |
| C3 | C5 | C11 | H11 | 150.3° | 30.0° |
| C3 | C5 | C11 | H11A | 89.6° | 150.0° |
| H3 | C3 | C4 | C6 | 178.4° | 180.0° |
| H3 | C3 | C4 | H4 | 1.6° | 0.5° |
| H3 | C3 | C5 | C11 | 0.2° | 0.0° |
| C4 | C6 | C12 | C14 | 146.5° | 90.0° |
| C4 | C6 | C12 | H12 | 26.4° | 30.0° |
| C4 | C6 | C12 | H12A | 93.6° | 150.0° |
| H4 | C4 | C6 | C12 | 0.9° | 0.2° |
| C5 | C11 | C13 | H11 | 120.0° | 120.1° |
| C5 | C11 | C13 | H11A | 120.0° | 120.0° |
| C5 | C11 | H11 | H11A | 118.3° | 120.0° |
| C5 | C11 | C13 | N17 | 69.2° | 180.0° |
| C5 | C11 | C13 | H13 | 170.8° | 60.0° |
| C5 | C11 | C13 | H13A | 50.8° | 60.0° |
| C6 | C12 | C14 | H12 | 120.0° | 120.0° |
| C6 | C12 | C14 | H12A | 120.0° | 120.0° |
| C6 | C12 | H12 | H12A | 117.9° | 120.0° |
| C6 | C12 | C14 | N18 | 65.6° | 180.0° |
| C6 | C12 | C14 | H14 | 174.4° | 60.0° |
| C6 | C12 | C14 | H14A | 54.4° | 60.0° |
| C15 | C7 | H7 | H7A | 120.0° | 120.0° |
| C15 | C7 | H7 | H7B | 120.0° | 120.0° |
| C15 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | C15 | C8 | S23 | 121.4° | 120.0° |
| C7 | C15 | C8 | H15 | 118.2° | 120.0° |
| C7 | C15 | C8 | H8 | 180.0° | 60.0° |
| C7 | C15 | C8 | H8A | 60.0° | 180.0° |
| C7 | C15 | C8 | H8B | 60.0° | 60.0° |
| C7 | C15 | S23 | H15 | 118.3° | 120.0° |
| C7 | C15 | S23 | N17 | 64.3° | 60.0° |
| C7 | C15 | S23 | O19 | 49.4° | 171.6° |
| C7 | C15 | S23 | O20 | 174.6° | 51.6° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| H7 | C7 | C15 | C8 | 180.0° | 180.0° |
| H7 | C7 | C15 | S23 | 60.2° | 60.0° |
| H7 | C7 | C15 | H15 | 60.1° | 60.0° |
| H7A | C7 | C15 | C8 | 60.0° | 60.0° |
| H7A | C7 | C15 | S23 | 179.8° | 60.0° |
| H7A | C7 | C15 | H15 | 59.9° | 180.0° |
| H7B | C7 | C15 | C8 | 60.0° | 60.0° |
| H7B | C7 | C15 | S23 | 59.8° | 180.0° |
| H7B | C7 | C15 | H15 | 179.9° | 60.0° |
| C15 | C8 | H8 | H8A | 120.0° | 120.0° |
| C15 | C8 | H8 | H8B | 120.0° | 120.0° |
| C15 | C8 | H8A | H8B | 120.0° | 120.0° |
| C8 | C15 | S23 | H15 | 119.9° | 120.0° |
| C8 | C15 | S23 | N17 | 173.9° | 180.0° |
| C8 | C15 | S23 | O19 | 72.4° | 68.4° |
| C8 | C15 | S23 | O20 | 63.6° | 68.4° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H8 | C8 | C15 | S23 | 58.6° | 60.0° |
| H8 | C8 | C15 | H15 | 61.8° | 180.0° |
| H8A | C8 | C15 | S23 | 61.4° | 60.0° |
| H8A | C8 | C15 | H15 | 178.2° | 60.0° |
| H8B | C8 | C15 | S23 | 178.6° | 180.0° |
| H8B | C8 | C15 | H15 | 58.2° | 59.9° |
| C16 | C9 | H9 | H9A | 120.0° | 119.9° |
| C16 | C9 | H9 | H9B | 120.0° | 120.0° |
| C16 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C16 | C10 | S24 | 122.3° | 120.0° |
| C9 | C16 | C10 | H16 | 118.1° | 120.0° |
| C9 | C16 | C10 | H10 | 180.0° | 175.4° |
| C9 | C16 | C10 | H10A | 60.0° | 64.6° |
| C9 | C16 | C10 | H10B | 60.0° | 55.4° |
| C9 | C16 | S24 | H16 | 118.1° | 120.0° |
| C9 | C16 | S24 | N18 | 63.9° | 58.1° |
| C9 | C16 | S24 | O21 | 53.7° | 169.8° |
| C9 | C16 | S24 | O22 | 176.7° | 53.5° |
| H9 | C9 | H9A | H9B | 119.9° | 120.0° |
| H9 | C9 | C16 | C10 | 180.0° | 60.0° |
| H9 | C9 | C16 | S24 | 59.7° | 180.0° |
| H9 | C9 | C16 | H16 | 59.8° | 60.0° |
| H9A | C9 | C16 | C10 | 60.0° | 180.0° |
| H9A | C9 | C16 | S24 | 179.8° | 60.0° |
| H9A | C9 | C16 | H16 | 60.2° | 60.0° |
| H9B | C9 | C16 | C10 | 60.0° | 60.0° |
| H9B | C9 | C16 | S24 | 60.2° | 60.0° |
| H9B | C9 | C16 | H16 | 179.8° | 180.0° |
| C16 | C10 | H10 | H10A | 120.0° | 120.0° |
| C16 | C10 | H10 | H10B | 120.0° | 119.9° |
| C16 | C10 | H10A | H10B | 120.0° | 119.9° |
| C10 | C16 | S24 | H16 | 120.3° | 120.0° |
| C10 | C16 | S24 | N18 | 174.5° | 178.1° |
| C10 | C16 | S24 | O21 | 67.9° | 70.2° |
| C10 | C16 | S24 | O22 | 61.7° | 66.5° |
| H10 | C10 | H10A | H10B | 120.0° | 120.1° |
| H10 | C10 | C16 | S24 | 57.7° | 55.3° |
| H10 | C10 | C16 | H16 | 61.9° | 64.6° |
| H10A | C10 | C16 | S24 | 62.3° | 175.4° |
| H10A | C10 | C16 | H16 | 178.1° | 55.4° |
| H10B | C10 | C16 | S24 | 177.7° | 64.7° |
| H10B | C10 | C16 | H16 | 58.1° | 175.4° |
| C13 | C11 | H11 | H11A | 118.3° | 119.9° |
| C11 | C13 | N17 | H13 | 120.0° | 120.0° |
| C11 | C13 | N17 | H13A | 120.0° | 120.0° |
| C11 | C13 | H13 | H13A | 120.4° | 120.0° |
| C11 | C13 | N17 | S23 | 144.7° | 165.0° |
| C11 | C13 | N17 | HN17 | 24.8° | 15.1° |
| H11 | C11 | C13 | N17 | 50.8° | 60.0° |
| H11 | C11 | C13 | H13 | 69.2° | 179.9° |
| H11 | C11 | C13 | H13A | 170.7° | 60.1° |
| H11A | C11 | C13 | N17 | 170.8° | 60.0° |
| H11A | C11 | C13 | H13 | 50.8° | 60.0° |
| H11A | C11 | C13 | H13A | 69.2° | 180.0° |
| C14 | C12 | H12 | H12A | 117.8° | 119.9° |
| C12 | C14 | N18 | H14 | 120.0° | 120.0° |
| C12 | C14 | N18 | H14A | 120.0° | 120.0° |
| C12 | C14 | H14 | H14A | 119.5° | 119.9° |
| C12 | C14 | N18 | S24 | 145.3° | 163.6° |
| C12 | C14 | N18 | HN18 | 25.3° | 16.3° |
| H12 | C12 | C14 | N18 | 54.4° | 59.9° |
| H12 | C12 | C14 | H14 | 65.6° | 180.0° |
| H12 | C12 | C14 | H14A | 174.4° | 60.0° |
| H12A | C12 | C14 | N18 | 174.4° | 60.0° |
| H12A | C12 | C14 | H14 | 54.4° | 60.0° |
| H12A | C12 | C14 | H14A | 65.6° | 180.0° |
| N17 | C13 | H13 | H13A | 120.5° | 120.0° |
| C13 | N17 | S23 | C15 | 75.6° | 65.0° |
| C13 | N17 | S23 | HN17 | 120.0° | 179.9° |
| C13 | N17 | S23 | O19 | 171.3° | 51.1° |
| C13 | N17 | S23 | O20 | 37.4° | 179.0° |
| H13 | C13 | N17 | S23 | 95.3° | 45.0° |
| H13 | C13 | N17 | HN17 | 144.8° | 135.1° |
| H13A | C13 | N17 | S23 | 24.8° | 74.9° |
| H13A | C13 | N17 | HN17 | 95.2° | 105.0° |
| N18 | C14 | H14 | H14A | 119.5° | 120.0° |
| C14 | N18 | S24 | C16 | 73.7° | 65.0° |
| C14 | N18 | S24 | HN18 | 120.0° | 180.0° |
| C14 | N18 | S24 | O21 | 173.8° | 51.1° |
| C14 | N18 | S24 | O22 | 38.8° | 178.9° |
| H14 | C14 | N18 | S24 | 94.7° | 43.6° |
| H14 | C14 | N18 | HN18 | 145.3° | 136.4° |
| H14A | C14 | N18 | S24 | 25.3° | 76.4° |
| H14A | C14 | N18 | HN18 | 94.7° | 103.6° |
| C15 | S23 | N17 | O19 | 113.2° | 116.1° |
| C15 | S23 | N17 | O20 | 112.9° | 116.1° |
| C15 | S23 | N17 | HN17 | 164.4° | 114.9° |
| C15 | S23 | O19 | O20 | 127.7° | 131.5° |
| H15 | C15 | S23 | N17 | 54.0° | 60.0° |
| H15 | C15 | S23 | O19 | 167.6° | 51.6° |
| H15 | C15 | S23 | O20 | 56.4° | 171.6° |
| C16 | S24 | N18 | O21 | 112.5° | 116.1° |
| C16 | S24 | N18 | O22 | 112.5° | 116.1° |
| C16 | S24 | N18 | HN18 | 166.3° | 115.0° |
| C16 | S24 | O21 | O22 | 120.3° | 131.5° |
| H16 | C16 | S24 | N18 | 54.2° | 61.9° |
| H16 | C16 | S24 | O21 | 171.8° | 49.7° |
| H16 | C16 | S24 | O22 | 58.6° | 173.5° |
| N17 | S23 | O19 | O20 | 123.3° | 116.7° |
| HN17 | N17 | S23 | O19 | 51.3° | 128.9° |
| HN17 | N17 | S23 | O20 | 82.6° | 1.1° |
| N18 | S24 | O21 | O22 | 127.8° | 116.7° |
| HN18 | N18 | S24 | O21 | 53.8° | 128.9° |
| HN18 | N18 | S24 | O22 | 81.2° | 1.1° |
