NDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C14 | N1 | sing | 1.46Å | 1.45Å | |
| C3 | N1 | sing | 1.35Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | O1 | sing | 1.34Å | 1.26Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| S1 | C6 | sing | 1.84Å | 1.68Å | |
| S1 | C13 | sing | 1.84Å | 1.62Å | |
| C12 | C2 | sing | 1.51Å | 1.34Å | |
| O2 | C2 | doub | 1.21Å | 1.26Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| O3 | C3 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C13 | N3 | sing | 1.49Å | 1.61Å | |
| N3 | C12 | sing | 1.47Å | 1.57Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.27Å | |
| C11 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C16 | sing | 1.53Å | 1.51Å | |
| C6 | C12 | sing | 1.54Å | 1.57Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.45Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | H1 | 109.5° | 109.4° |
| C6 | C1 | H1A | 109.5° | 109.5° |
| C6 | C1 | H1B | 109.5° | 109.4° |
| C1 | C6 | S1 | 111.0° | 110.7° |
| C1 | C6 | C16 | 109.7° | 110.5° |
| C1 | C6 | C12 | 110.1° | 110.6° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C14 | N1 | C3 | 121.8° | 120.0° |
| C14 | N1 | HN1 | 119.1° | 120.0° |
| N1 | C14 | C13 | 106.8° | 109.5° |
| N1 | C14 | C15 | 104.1° | 109.5° |
| N1 | C14 | H14 | 114.8° | 109.5° |
| C3 | N1 | HN1 | 119.1° | 120.0° |
| N1 | C3 | O3 | 118.8° | 120.0° |
| N1 | C3 | C4 | 120.4° | 120.0° |
| C2 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C2 | C12 | 116.9° | 120.0° |
| O1 | C2 | O2 | 119.0° | 120.0° |
| C6 | S1 | C13 | 99.0° | 94.8° |
| S1 | C6 | C16 | 110.5° | 110.6° |
| S1 | C6 | C12 | 104.6° | 103.5° |
| S1 | C13 | N3 | 102.6° | 100.9° |
| S1 | C13 | C14 | 118.0° | 111.1° |
| S1 | C13 | H13 | 110.4° | 111.1° |
| C12 | C2 | O2 | 119.0° | 120.0° |
| C2 | C12 | N3 | 111.7° | 108.8° |
| C2 | C12 | C6 | 113.8° | 108.8° |
| C2 | C12 | H12 | 103.4° | 108.6° |
| C4 | N2 | HN2 | 109.5° | 111.0° |
| C4 | N2 | HN2A | 109.4° | 111.0° |
| N2 | C4 | C3 | 109.6° | 109.5° |
| N2 | C4 | C5 | 111.7° | 109.5° |
| N2 | C4 | H4 | 108.6° | 109.5° |
| HN2 | N2 | HN2A | 109.5° | 111.0° |
| O3 | C3 | C4 | 119.5° | 120.0° |
| C3 | C4 | C5 | 111.5° | 109.4° |
| C3 | C4 | H4 | 108.8° | 109.4° |
| C13 | N3 | C12 | 94.2° | 110.9° |
| C13 | N3 | HN3 | 114.9° | 111.0° |
| N3 | C13 | C14 | 114.1° | 111.1° |
| N3 | C13 | H13 | 114.5° | 111.2° |
| C12 | N3 | HN3 | 114.9° | 111.0° |
| N3 | C12 | C6 | 104.2° | 112.8° |
| N3 | C12 | H12 | 113.1° | 108.8° |
| C5 | C4 | H4 | 106.6° | 109.5° |
| C4 | C5 | C11 | 119.7° | 120.0° |
| C4 | C5 | C7 | 120.5° | 120.0° |
| O4 | C15 | C14 | 119.4° | 120.0° |
| O4 | C15 | H15 | 120.3° | 120.0° |
| C11 | C5 | C7 | 119.8° | 120.0° |
| C5 | C11 | C10 | 120.2° | 120.0° |
| C5 | C11 | H11 | 119.9° | 120.0° |
| C5 | C7 | C8 | 120.0° | 120.0° |
| C5 | C7 | H7 | 120.0° | 120.0° |
| C16 | C6 | C12 | 110.9° | 110.7° |
| C6 | C16 | H16 | 109.5° | 109.5° |
| C6 | C16 | H16A | 109.4° | 109.4° |
| C6 | C16 | H16B | 109.5° | 109.5° |
| C6 | C12 | H12 | 111.0° | 108.8° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C14 | C13 | H13 | 97.8° | 111.0° |
| C13 | C14 | C15 | 110.3° | 109.4° |
| C13 | C14 | H14 | 109.1° | 109.5° |
| C15 | C14 | H14 | 111.6° | 109.5° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | H1 | H1A | 120.0° | 120.0° |
| C6 | C1 | H1 | H1B | 120.0° | 119.9° |
| C6 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C6 | S1 | C16 | 122.0° | 122.8° |
| C1 | C6 | S1 | C12 | 118.7° | 118.5° |
| C1 | C6 | S1 | C13 | 123.0° | 136.9° |
| C1 | C6 | C12 | C2 | 34.4° | 6.2° |
| C1 | C6 | C12 | N3 | 87.5° | 114.7° |
| C1 | C6 | C16 | C12 | 121.8° | 122.9° |
| C1 | C6 | C12 | H12 | 150.5° | 124.4° |
| C1 | C6 | C16 | H16 | 180.0° | 59.4° |
| C1 | C6 | C16 | H16A | 60.0° | 179.3° |
| C1 | C6 | C16 | H16B | 60.0° | 60.7° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C6 | S1 | 180.0° | 61.4° |
| H1 | C1 | C6 | C16 | 57.6° | 61.5° |
| H1 | C1 | C6 | C12 | 64.7° | 175.5° |
| H1A | C1 | C6 | S1 | 60.0° | 178.5° |
| H1A | C1 | C6 | C16 | 177.5° | 58.6° |
| H1A | C1 | C6 | C12 | 55.3° | 64.4° |
| H1B | C1 | C6 | S1 | 60.0° | 58.5° |
| H1B | C1 | C6 | C16 | 62.4° | 178.6° |
| H1B | C1 | C6 | C12 | 175.3° | 55.6° |
| C14 | N1 | C3 | HN1 | 180.0° | 180.0° |
| N1 | C14 | C13 | S1 | 120.7° | 176.4° |
| C14 | N1 | C3 | O3 | 56.2° | 0.0° |
| C14 | N1 | C3 | C4 | 136.6° | 180.0° |
| N1 | C14 | C13 | N3 | 118.7° | 72.0° |
| N1 | C14 | C15 | O4 | 20.4° | 0.0° |
| N1 | C14 | C13 | C15 | 112.5° | 120.0° |
| N1 | C14 | C13 | H14 | 124.6° | 120.0° |
| N1 | C14 | C13 | H13 | 2.7° | 52.2° |
| N1 | C14 | C15 | H14 | 124.3° | 120.0° |
| N1 | C14 | C15 | H15 | 159.6° | 180.0° |
| N1 | C3 | C4 | N2 | 113.5° | 160.0° |
| N1 | C3 | O3 | C4 | 167.3° | 180.0° |
| N1 | C3 | C4 | C5 | 122.4° | 80.0° |
| N1 | C3 | C4 | H4 | 5.1° | 40.0° |
| C3 | N1 | C14 | C13 | 62.0° | 155.0° |
| C3 | N1 | C14 | C15 | 178.7° | 85.0° |
| C3 | N1 | C14 | H14 | 59.0° | 35.0° |
| HN1 | N1 | C3 | O3 | 123.8° | 180.0° |
| HN1 | N1 | C3 | C4 | 43.4° | 0.0° |
| HN1 | N1 | C14 | C13 | 117.9° | 25.0° |
| HN1 | N1 | C14 | C15 | 1.2° | 95.0° |
| HN1 | N1 | C14 | H14 | 121.0° | 145.0° |
| O1 | C2 | C12 | O2 | 154.4° | 179.9° |
| O1 | C2 | C12 | N3 | 144.6° | 161.4° |
| O1 | C2 | C12 | C6 | 97.8° | 75.2° |
| O1 | C2 | C12 | H12 | 22.7° | 43.1° |
| HO1 | O1 | C2 | C12 | 154.5° | 179.9° |
| HO1 | O1 | C2 | O2 | 0.0° | 0.0° |
| S1 | C6 | C12 | C2 | 153.6° | 124.8° |
| C6 | S1 | C13 | N3 | 37.9° | 34.7° |
| S1 | C6 | C12 | N3 | 31.8° | 3.9° |
| S1 | C6 | C16 | C12 | 115.5° | 114.2° |
| S1 | C6 | C12 | H12 | 90.2° | 117.0° |
| C6 | S1 | C13 | C14 | 164.3° | 152.6° |
| C6 | S1 | C13 | H13 | 84.6° | 83.3° |
| S1 | C6 | C16 | H16 | 57.3° | 63.5° |
| S1 | C6 | C16 | H16A | 177.3° | 56.4° |
| S1 | C6 | C16 | H16B | 62.7° | 176.4° |
| S1 | C13 | N3 | C14 | 128.9° | 117.9° |
| S1 | C13 | N3 | H13 | 119.6° | 118.0° |
| S1 | C13 | N3 | C12 | 57.0° | 42.5° |
| S1 | C13 | N3 | HN3 | 177.0° | 166.4° |
| C13 | S1 | C6 | C16 | 115.0° | 100.3° |
| C13 | S1 | C6 | C12 | 4.3° | 18.3° |
| S1 | C13 | C14 | H13 | 118.0° | 124.2° |
| S1 | C13 | C14 | C15 | 126.8° | 63.6° |
| S1 | C13 | C14 | H14 | 3.9° | 56.4° |
| C2 | C12 | N3 | C13 | 177.2° | 152.7° |
| C2 | C12 | N3 | C6 | 123.2° | 120.9° |
| C2 | C12 | N3 | H12 | 116.1° | 118.2° |
| C2 | C12 | N3 | HN3 | 62.9° | 83.4° |
| C2 | C12 | C6 | C16 | 87.3° | 116.6° |
| C2 | C12 | C6 | H12 | 116.1° | 118.2° |
| O2 | C2 | C12 | N3 | 9.9° | 18.5° |
| O2 | C2 | C12 | C6 | 107.7° | 104.9° |
| O2 | C2 | C12 | H12 | 131.8° | 136.9° |
| C4 | N2 | HN2 | HN2A | 120.0° | 123.9° |
| N2 | C4 | C3 | O3 | 53.7° | 20.0° |
| N2 | C4 | C3 | C5 | 124.1° | 120.0° |
| N2 | C4 | C3 | H4 | 118.6° | 120.0° |
| N2 | C4 | C5 | H4 | 118.4° | 120.1° |
| N2 | C4 | C5 | C11 | 111.8° | 40.2° |
| N2 | C4 | C5 | C7 | 68.1° | 140.0° |
| HN2 | N2 | C4 | C3 | 180.0° | 60.0° |
| HN2 | N2 | C4 | C5 | 56.0° | 60.0° |
| HN2 | N2 | C4 | H4 | 61.2° | 180.0° |
| HN2A | N2 | C4 | C3 | 60.0° | 64.0° |
| HN2A | N2 | C4 | C5 | 64.0° | 176.0° |
| HN2A | N2 | C4 | H4 | 178.8° | 56.0° |
| O3 | C3 | C4 | C5 | 70.5° | 100.0° |
| O3 | C3 | C4 | H4 | 172.2° | 140.0° |
| C3 | C4 | C5 | H4 | 118.6° | 120.0° |
| C3 | C4 | C5 | C11 | 11.1° | 79.8° |
| C3 | C4 | C5 | C7 | 169.0° | 100.0° |
| C13 | N3 | C12 | HN3 | 120.0° | 123.9° |
| C13 | N3 | C12 | C6 | 54.0° | 31.9° |
| C13 | N3 | C12 | H12 | 66.7° | 89.0° |
| N3 | C13 | C14 | H13 | 121.3° | 124.2° |
| N3 | C13 | C14 | C15 | 6.2° | 48.0° |
| N3 | C13 | C14 | H14 | 116.7° | 168.0° |
| N3 | C12 | C6 | C16 | 150.9° | 122.5° |
| N3 | C12 | C6 | H12 | 122.0° | 120.9° |
| C12 | N3 | C13 | C14 | 174.2° | 160.4° |
| C12 | N3 | C13 | H13 | 62.6° | 75.4° |
| HN3 | N3 | C12 | C6 | 173.9° | 155.8° |
| HN3 | N3 | C12 | H12 | 53.3° | 34.9° |
| HN3 | N3 | C13 | C14 | 54.2° | 75.7° |
| HN3 | N3 | C13 | H13 | 57.4° | 48.4° |
| C4 | C5 | C11 | C7 | 179.9° | 179.8° |
| C4 | C5 | C7 | C8 | 179.8° | 180.0° |
| C4 | C5 | C7 | H7 | 0.2° | 0.0° |
| C4 | C5 | C11 | C10 | 179.9° | 179.7° |
| C4 | C5 | C11 | H11 | 0.1° | 0.0° |
| H4 | C4 | C5 | C11 | 129.7° | 160.3° |
| H4 | C4 | C5 | C7 | 50.4° | 19.9° |
| O4 | C15 | C14 | C13 | 93.9° | 120.0° |
| O4 | C15 | C14 | H15 | 180.0° | 180.0° |
| O4 | C15 | C14 | H14 | 144.7° | 120.0° |
| C11 | C5 | C7 | C8 | 0.1° | 0.3° |
| C11 | C5 | C7 | H7 | 179.9° | 179.8° |
| C5 | C11 | C10 | C9 | 0.1° | 0.6° |
| C5 | C11 | C10 | H11 | 180.0° | 179.7° |
| C5 | C11 | C10 | H10 | 179.8° | 179.7° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 0.3° | 0.0° |
| C5 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C5 | C11 | C10 | 0.0° | 0.6° |
| C7 | C5 | C11 | H11 | 180.0° | 179.7° |
| C16 | C6 | C12 | H12 | 28.9° | 1.6° |
| C6 | C16 | H16 | H16A | 120.0° | 119.9° |
| C6 | C16 | H16 | H16B | 120.0° | 120.0° |
| C6 | C16 | H16A | H16B | 120.0° | 120.0° |
| C12 | C6 | C16 | H16 | 58.2° | 177.7° |
| C12 | C6 | C16 | H16A | 61.8° | 57.8° |
| C12 | C6 | C16 | H16B | 178.2° | 62.2° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.1° |
| C7 | C8 | C9 | H9 | 179.5° | 179.9° |
| H7 | C7 | C8 | C9 | 179.7° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.4° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| H8 | C8 | C9 | C10 | 179.6° | 179.9° |
| H8 | C8 | C9 | H9 | 0.5° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 179.9° | 179.7° |
| H9 | C9 | C10 | C11 | 179.6° | 179.8° |
| H9 | C9 | C10 | H10 | 0.4° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 121.4° | 120.0° |
| C13 | C14 | C15 | H15 | 86.1° | 60.0° |
| H13 | C13 | C14 | C15 | 115.2° | 172.2° |
| H13 | C13 | C14 | H14 | 121.9° | 67.8° |
| H14 | C14 | C15 | H15 | 35.3° | 60.0° |
| H16 | C16 | H16A | H16B | 119.9° | 120.1° |
