NZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | O1 | sing | 1.36Å | 1.37Å | |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | C16 | sing | 1.82Å | 1.66Å | |
| S1 | C15 | sing | 1.82Å | 1.66Å | |
| C2 | N4 | sing | 1.36Å | 1.33Å | Aromatic |
| N2 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | C3 | sing | 1.38Å | 1.41Å | |
| C5 | N3 | doub | 1.30Å | 1.36Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.41Å | Aromatic |
| N5 | C4 | sing | 1.38Å | 1.36Å | |
| N4 | C6 | sing | 1.46Å | 1.48Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | N5 | sing | 1.40Å | 1.36Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C17 | N6 | sing | 1.46Å | 1.48Å | |
| C14 | N6 | sing | 1.46Å | 1.48Å | |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C5 | 130.9° | 134.6° |
| C4 | C1 | C2 | 117.6° | 118.4° |
| C1 | C4 | N2 | 119.5° | 118.5° |
| C1 | C4 | N5 | 119.8° | 120.7° |
| C5 | C1 | C2 | 111.5° | 107.0° |
| C1 | C5 | N3 | 104.5° | 108.4° |
| C1 | C5 | H5 | 127.8° | 125.8° |
| C1 | C2 | N1 | 121.7° | 118.9° |
| C1 | C2 | N4 | 104.0° | 106.6° |
| C3 | N1 | C2 | 119.5° | 120.7° |
| N1 | C3 | N2 | 120.2° | 122.4° |
| N1 | C3 | N6 | 119.7° | 118.8° |
| N1 | C2 | N4 | 134.2° | 134.5° |
| C13 | O1 | C9 | 120.2° | 117.1° |
| O1 | C13 | H13 | 109.5° | 109.5° |
| O1 | C13 | H13A | 109.5° | 109.4° |
| O1 | C13 | H13B | 109.5° | 109.4° |
| O1 | C9 | C8 | 119.7° | 120.1° |
| O1 | C9 | C10 | 120.4° | 120.0° |
| O3 | S1 | O2 | 109.9° | 119.4° |
| O3 | S1 | C16 | 109.8° | 108.7° |
| O3 | S1 | C15 | 109.5° | 108.7° |
| O2 | S1 | C16 | 110.1° | 108.7° |
| O2 | S1 | C15 | 110.4° | 108.7° |
| C16 | S1 | C15 | 107.2° | 101.0° |
| S1 | C16 | C17 | 109.8° | 108.7° |
| S1 | C16 | H16 | 109.3° | 109.6° |
| S1 | C16 | H16A | 109.4° | 109.6° |
| S1 | C15 | C14 | 108.9° | 108.7° |
| S1 | C15 | H15 | 109.6° | 109.7° |
| S1 | C15 | H15A | 109.7° | 109.6° |
| C2 | N4 | N3 | 112.4° | 108.2° |
| C2 | N4 | C6 | 132.5° | 125.9° |
| C4 | N2 | C3 | 121.5° | 121.1° |
| N2 | C4 | N5 | 120.7° | 120.7° |
| N2 | C3 | N6 | 120.1° | 118.8° |
| C3 | N6 | C17 | 111.7° | 111.0° |
| C3 | N6 | C14 | 112.5° | 111.0° |
| C5 | N3 | N4 | 107.6° | 109.7° |
| N3 | C5 | H5 | 127.8° | 125.8° |
| N3 | N4 | C6 | 115.1° | 125.9° |
| C4 | N5 | C7 | 121.6° | 120.0° |
| C4 | N5 | HN5 | 119.2° | 120.0° |
| N4 | C6 | H6 | 109.5° | 109.4° |
| N4 | C6 | H6A | 109.5° | 109.5° |
| N4 | C6 | H6B | 109.5° | 109.5° |
| C7 | N5 | HN5 | 119.2° | 120.0° |
| N5 | C7 | C12 | 118.5° | 120.0° |
| N5 | C7 | C8 | 119.1° | 120.0° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| C17 | N6 | C14 | 113.9° | 112.5° |
| N6 | C17 | C16 | 113.5° | 110.0° |
| N6 | C17 | H17 | 108.2° | 109.4° |
| N6 | C17 | H17A | 108.2° | 109.4° |
| N6 | C14 | C15 | 113.3° | 109.9° |
| N6 | C14 | H14 | 108.2° | 109.4° |
| N6 | C14 | H14A | 108.2° | 109.4° |
| C12 | C7 | C8 | 118.8° | 120.0° |
| C7 | C12 | C11 | 120.5° | 120.0° |
| C7 | C12 | H12 | 119.8° | 120.0° |
| C7 | C8 | C9 | 121.0° | 119.9° |
| C7 | C8 | H8 | 119.5° | 120.1° |
| C9 | C8 | H8 | 119.5° | 120.0° |
| C8 | C9 | C10 | 119.8° | 119.9° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C9 | C10 | H10 | 120.2° | 119.9° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C15 | C14 | H14 | 108.2° | 109.4° |
| C15 | C14 | H14A | 108.2° | 109.3° |
| C14 | C15 | H15 | 109.7° | 109.6° |
| C14 | C15 | H15A | 109.7° | 109.6° |
| H14 | C14 | H14A | 110.7° | 109.4° |
| H15 | C15 | H15A | 109.3° | 109.7° |
| C17 | C16 | H16 | 109.4° | 109.6° |
| C17 | C16 | H16A | 109.3° | 109.6° |
| C16 | C17 | H17 | 108.2° | 109.4° |
| C16 | C17 | H17A | 108.2° | 109.4° |
| H16 | C16 | H16A | 109.6° | 109.7° |
| H17 | C17 | H17A | 110.7° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C5 | C2 | 179.9° | 179.7° |
| C4 | C1 | C2 | N1 | 0.1° | 0.3° |
| C4 | C1 | C2 | N4 | 179.9° | 179.7° |
| C1 | C4 | N2 | N5 | 179.3° | 180.0° |
| C1 | C4 | N2 | C3 | 0.7° | 0.3° |
| C4 | C1 | C5 | N3 | 179.9° | 179.7° |
| C4 | C1 | C5 | H5 | 0.1° | 0.3° |
| C1 | C4 | N5 | C7 | 134.3° | 174.8° |
| C1 | C4 | N5 | HN5 | 45.7° | 5.3° |
| C5 | C1 | C2 | N1 | 180.0° | 180.0° |
| C5 | C1 | C2 | N4 | 0.0° | 0.0° |
| C5 | C1 | C4 | N2 | 179.6° | 180.0° |
| C1 | C5 | N3 | H5 | 180.0° | 179.9° |
| C1 | C5 | N3 | N4 | 0.0° | 0.0° |
| C5 | C1 | C4 | N5 | 0.3° | 0.0° |
| C1 | C2 | N1 | C3 | 0.1° | 0.0° |
| C1 | C2 | N1 | N4 | 180.0° | 180.0° |
| C2 | C1 | C4 | N2 | 0.5° | 0.4° |
| C2 | C1 | C5 | N3 | 0.0° | 0.0° |
| C1 | C2 | N4 | N3 | 0.1° | 0.0° |
| C2 | C1 | C4 | N5 | 179.8° | 179.7° |
| C1 | C2 | N4 | C6 | 180.0° | 179.9° |
| C2 | C1 | C5 | H5 | 180.0° | 179.9° |
| C3 | N1 | C2 | N4 | 180.0° | 180.0° |
| N1 | C3 | N2 | C4 | 0.5° | 0.0° |
| N1 | C3 | N2 | N6 | 180.0° | 180.0° |
| N1 | C3 | N6 | C17 | 169.4° | 67.2° |
| N1 | C3 | N6 | C14 | 39.8° | 166.9° |
| C2 | N1 | C3 | N2 | 0.1° | 0.1° |
| C2 | N1 | C3 | N6 | 179.8° | 179.9° |
| N1 | C2 | N4 | N3 | 180.0° | 180.0° |
| N1 | C2 | N4 | C6 | 0.0° | 0.1° |
| C13 | O1 | C9 | C8 | 173.7° | 180.0° |
| C13 | O1 | C9 | C10 | 6.3° | 0.0° |
| O1 | C13 | H13 | H13A | 120.0° | 120.0° |
| O1 | C13 | H13 | H13B | 120.0° | 120.0° |
| O1 | C13 | H13A | H13B | 120.0° | 119.9° |
| O1 | C9 | C8 | C7 | 179.6° | 180.0° |
| O1 | C9 | C8 | C10 | 180.0° | 180.0° |
| O1 | C9 | C8 | H8 | 0.4° | 0.0° |
| O1 | C9 | C10 | C11 | 180.0° | 180.0° |
| O1 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | O1 | C13 | H13 | 180.0° | 180.0° |
| C9 | O1 | C13 | H13A | 60.0° | 60.0° |
| C9 | O1 | C13 | H13B | 60.0° | 59.9° |
| O3 | S1 | O2 | C16 | 121.1° | 125.4° |
| O3 | S1 | O2 | C15 | 120.8° | 125.4° |
| O3 | S1 | C16 | C15 | 118.9° | 114.3° |
| O3 | S1 | C15 | C14 | 173.6° | 62.0° |
| O3 | S1 | C15 | H15 | 53.6° | 57.8° |
| O3 | S1 | C15 | H15A | 66.4° | 178.3° |
| O3 | S1 | C16 | C17 | 172.3° | 62.0° |
| O3 | S1 | C16 | H16 | 67.7° | 178.3° |
| O3 | S1 | C16 | H16A | 52.3° | 57.8° |
| O2 | S1 | C16 | C15 | 120.0° | 114.3° |
| O2 | S1 | C15 | C14 | 65.3° | 166.6° |
| O2 | S1 | C15 | H15 | 174.7° | 73.7° |
| O2 | S1 | C15 | H15A | 54.7° | 46.8° |
| O2 | S1 | C16 | C17 | 66.6° | 166.6° |
| O2 | S1 | C16 | H16 | 53.4° | 46.8° |
| O2 | S1 | C16 | H16A | 173.4° | 73.6° |
| S1 | C16 | C17 | N6 | 54.8° | 62.6° |
| C16 | S1 | C15 | C14 | 54.6° | 52.3° |
| C16 | S1 | C15 | H15 | 65.4° | 172.0° |
| C16 | S1 | C15 | H15A | 174.6° | 67.4° |
| S1 | C16 | C17 | H16 | 120.0° | 119.8° |
| S1 | C16 | C17 | H16A | 120.0° | 119.8° |
| S1 | C16 | H16 | H16A | 119.9° | 120.4° |
| S1 | C16 | C17 | H17 | 174.8° | 57.5° |
| S1 | C16 | C17 | H17A | 65.2° | 177.2° |
| S1 | C15 | C14 | N6 | 57.5° | 62.6° |
| S1 | C15 | C14 | H15 | 120.0° | 119.8° |
| S1 | C15 | C14 | H15A | 120.0° | 119.8° |
| S1 | C15 | C14 | H14 | 62.5° | 177.3° |
| S1 | C15 | C14 | H14A | 177.5° | 57.5° |
| S1 | C15 | H15 | H15A | 120.2° | 120.4° |
| C15 | S1 | C16 | C17 | 53.5° | 52.3° |
| C15 | S1 | C16 | H16 | 173.5° | 67.4° |
| C15 | S1 | C16 | H16A | 66.5° | 172.1° |
| C2 | N4 | N3 | C5 | 0.1° | 0.0° |
| C2 | N4 | N3 | C6 | 180.0° | 179.9° |
| C2 | N4 | C6 | H6 | 179.9° | 90.0° |
| C2 | N4 | C6 | H6A | 59.9° | 150.0° |
| C2 | N4 | C6 | H6B | 60.0° | 30.0° |
| C4 | N2 | C3 | N6 | 179.5° | 180.0° |
| N2 | C4 | N5 | C7 | 46.3° | 5.2° |
| N2 | C4 | N5 | HN5 | 133.6° | 174.7° |
| C3 | N2 | C4 | N5 | 180.0° | 179.8° |
| N2 | C3 | N6 | C17 | 10.6° | 112.8° |
| N2 | C3 | N6 | C14 | 140.2° | 13.1° |
| C3 | N6 | C17 | C14 | 128.9° | 125.1° |
| C3 | N6 | C14 | C15 | 70.4° | 163.0° |
| C3 | N6 | C14 | H14 | 169.6° | 42.8° |
| C3 | N6 | C14 | H14A | 49.6° | 76.9° |
| C3 | N6 | C17 | C16 | 72.4° | 163.0° |
| C3 | N6 | C17 | H17 | 47.6° | 76.9° |
| C3 | N6 | C17 | H17A | 167.6° | 42.8° |
| C5 | N3 | N4 | C6 | 180.0° | 179.9° |
| N4 | N3 | C5 | H5 | 180.0° | 179.9° |
| N3 | N4 | C6 | H6 | 0.0° | 90.1° |
| N3 | N4 | C6 | H6A | 120.0° | 29.9° |
| N3 | N4 | C6 | H6B | 120.0° | 150.0° |
| C4 | N5 | C7 | HN5 | 180.0° | 179.9° |
| C4 | N5 | C7 | C12 | 177.4° | 34.4° |
| C4 | N5 | C7 | C8 | 18.7° | 146.0° |
| N4 | C6 | H6 | H6A | 120.0° | 119.9° |
| N4 | C6 | H6 | H6B | 120.0° | 120.0° |
| N4 | C6 | H6A | H6B | 120.0° | 120.0° |
| N5 | C7 | C12 | C8 | 158.7° | 179.7° |
| N5 | C7 | C8 | C9 | 158.0° | 180.0° |
| N5 | C7 | C8 | H8 | 21.9° | 0.0° |
| N5 | C7 | C12 | C11 | 158.3° | 179.7° |
| N5 | C7 | C12 | H12 | 21.7° | 0.4° |
| HN5 | N5 | C7 | C12 | 2.6° | 145.7° |
| HN5 | N5 | C7 | C8 | 161.3° | 34.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| C17 | N6 | C14 | C15 | 58.1° | 71.9° |
| C17 | N6 | C14 | H14 | 61.9° | 167.9° |
| C17 | N6 | C14 | H14A | 178.1° | 48.2° |
| N6 | C17 | C16 | H17 | 120.0° | 120.1° |
| N6 | C17 | C16 | H17A | 120.0° | 120.1° |
| N6 | C17 | C16 | H16 | 174.8° | 57.1° |
| N6 | C17 | C16 | H16A | 65.2° | 177.6° |
| N6 | C17 | H17 | H17A | 118.3° | 119.7° |
| N6 | C14 | C15 | H14 | 120.0° | 120.2° |
| N6 | C14 | C15 | H14A | 120.0° | 120.1° |
| N6 | C14 | H14 | H14A | 118.5° | 119.8° |
| N6 | C14 | C15 | H15 | 62.5° | 177.6° |
| N6 | C14 | C15 | H15A | 177.5° | 57.2° |
| C14 | N6 | C17 | C16 | 56.4° | 71.9° |
| C14 | N6 | C17 | H17 | 176.5° | 48.2° |
| C14 | N6 | C17 | H17A | 63.6° | 167.9° |
| C12 | C7 | C8 | C9 | 0.6° | 0.3° |
| C12 | C7 | C8 | H8 | 179.5° | 179.7° |
| C7 | C12 | C11 | C10 | 0.1° | 0.6° |
| C7 | C12 | C11 | H12 | 180.0° | 179.3° |
| C7 | C12 | C11 | H11 | 179.9° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.6° |
| C8 | C7 | C12 | H12 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| H8 | C8 | C9 | C10 | 179.7° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.4° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| H10 | C10 | C11 | C12 | 179.9° | 179.7° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.3° |
| H13 | C13 | H13A | H13B | 120.0° | 120.1° |
| C15 | C14 | H14 | H14A | 118.4° | 119.7° |
| C14 | C15 | H15 | H15A | 120.2° | 120.3° |
| H14 | C14 | C15 | H15 | 177.5° | 57.4° |
| H14 | C14 | C15 | H15A | 57.5° | 63.0° |
| H14A | C14 | C15 | H15 | 57.5° | 62.3° |
| H14A | C14 | C15 | H15A | 62.5° | 177.2° |
| C17 | C16 | H16 | H16A | 119.9° | 120.4° |
| C16 | C17 | H17 | H17A | 118.3° | 119.8° |
| H16 | C16 | C17 | H17 | 65.2° | 177.3° |
| H16 | C16 | C17 | H17A | 54.8° | 63.0° |
| H16A | C16 | C17 | H17 | 54.8° | 62.3° |
| H16A | C16 | C17 | H17A | 174.8° | 57.4° |
