NRZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.55Å | 1.51Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | N1 | sing | 1.47Å | 1.49Å | |
| C8 | N1 | sing | 1.47Å | 1.49Å | |
| C12 | O4 | doub | 1.21Å | 1.22Å | |
| C12 | N2 | sing | 1.35Å | 1.36Å | |
| N1 | S1 | sing | 1.66Å | 1.64Å | |
| N2 | C13 | sing | 1.40Å | 1.41Å | |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.51Å | 1.51Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C5 | sing | 1.76Å | 1.77Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 101.8° | 101.6° |
| C10 | C9 | C8 | 103.2° | 103.0° |
| C9 | C10 | H12 | 111.3° | 111.0° |
| C9 | C10 | H13 | 111.3° | 111.0° |
| C10 | C9 | H11 | 111.0° | 110.8° |
| C10 | C9 | H10 | 111.0° | 110.7° |
| C10 | C11 | C12 | 112.8° | 110.4° |
| C10 | C11 | N1 | 101.0° | 104.9° |
| C11 | C10 | H12 | 111.4° | 111.0° |
| C11 | C10 | H13 | 111.3° | 111.1° |
| C10 | C11 | H14 | 110.1° | 110.4° |
| C9 | C8 | N1 | 103.9° | 107.2° |
| C9 | C8 | H8 | 110.8° | 109.9° |
| C9 | C8 | H9 | 110.9° | 110.0° |
| C8 | C9 | H11 | 111.0° | 110.7° |
| C8 | C9 | H10 | 111.0° | 110.7° |
| C12 | C11 | N1 | 111.9° | 110.3° |
| C11 | C12 | O4 | 121.9° | 120.0° |
| C11 | C12 | N2 | 112.8° | 120.0° |
| C12 | C11 | H14 | 110.2° | 110.3° |
| C11 | N1 | C8 | 109.6° | 108.7° |
| C11 | N1 | S1 | 121.9° | 125.7° |
| N1 | C11 | H14 | 110.6° | 110.5° |
| C8 | N1 | S1 | 119.5° | 125.6° |
| N1 | C8 | H8 | 110.9° | 109.9° |
| N1 | C8 | H9 | 110.8° | 109.9° |
| O4 | C12 | N2 | 125.3° | 120.1° |
| C12 | N2 | C13 | 129.0° | 119.9° |
| C12 | N2 | H15 | 115.5° | 120.0° |
| N1 | S1 | O2 | 106.2° | 106.4° |
| N1 | S1 | C5 | 108.2° | 107.2° |
| N1 | S1 | O3 | 107.4° | 106.4° |
| N2 | C13 | C18 | 121.3° | 120.1° |
| N2 | C13 | C14 | 119.3° | 120.1° |
| C13 | N2 | H15 | 115.5° | 120.1° |
| C18 | C13 | C14 | 119.4° | 119.8° |
| C13 | C18 | C17 | 120.9° | 119.9° |
| C13 | C18 | H18 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C13 | C14 | H16 | 119.6° | 120.0° |
| C18 | C17 | C19 | 119.7° | 120.0° |
| C18 | C17 | C16 | 118.7° | 120.1° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C14 | C15 | C16 | 118.7° | 120.1° |
| C14 | C15 | C20 | 119.8° | 120.0° |
| C15 | C14 | H16 | 119.6° | 120.0° |
| C19 | C17 | C16 | 121.6° | 120.0° |
| C17 | C19 | H19 | 109.5° | 109.5° |
| C17 | C19 | H20 | 109.5° | 109.4° |
| C17 | C19 | H21 | 109.5° | 109.4° |
| C17 | C16 | C15 | 121.5° | 120.1° |
| C17 | C16 | H17 | 119.3° | 120.0° |
| C16 | C15 | C20 | 121.5° | 120.0° |
| C15 | C16 | H17 | 119.2° | 119.9° |
| C15 | C20 | H23 | 109.5° | 109.5° |
| C15 | C20 | H24 | 109.4° | 109.4° |
| C15 | C20 | H22 | 109.4° | 109.5° |
| O2 | S1 | C5 | 106.6° | 106.4° |
| O2 | S1 | O3 | 120.2° | 123.2° |
| C5 | S1 | O3 | 107.8° | 106.4° |
| S1 | C5 | C6 | 120.3° | 119.9° |
| S1 | C5 | C4 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | C2 | 120.2° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.2° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C7 | C2 | O1 | 120.3° | 120.1° |
| C7 | C2 | C3 | 119.5° | 119.9° |
| C2 | C7 | H7 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H5 | 120.0° | 120.0° |
| C1 | O1 | C2 | 118.7° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | C3 | 120.2° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 110.9° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.4° |
| H23 | C20 | H22 | 109.5° | 109.5° |
| H24 | C20 | H22 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.9° |
| H11 | C9 | H10 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H12 | 118.8° | 118.0° |
| C9 | C10 | C11 | H13 | 118.7° | 118.1° |
| C10 | C9 | C8 | H11 | 119.0° | 118.4° |
| C10 | C9 | C8 | H10 | 119.0° | 118.4° |
| C9 | C10 | C11 | C12 | 78.3° | 155.8° |
| C9 | C10 | C11 | N1 | 41.3° | 37.0° |
| C10 | C9 | C8 | N1 | 29.6° | 22.2° |
| C9 | C10 | H12 | H13 | 123.6° | 123.9° |
| C9 | C10 | C11 | H14 | 158.2° | 82.0° |
| C10 | C9 | C8 | H8 | 148.7° | 97.2° |
| C10 | C9 | C8 | H9 | 89.5° | 141.7° |
| C10 | C9 | H11 | H10 | 122.9° | 123.3° |
| C11 | C10 | C9 | C8 | 44.5° | 35.5° |
| C10 | C11 | C12 | N1 | 113.1° | 115.4° |
| C10 | C11 | C12 | H14 | 123.5° | 122.2° |
| C10 | C11 | N1 | H14 | 116.5° | 118.9° |
| C10 | C11 | N1 | C8 | 23.6° | 24.2° |
| C10 | C11 | C12 | O4 | 58.2° | 76.1° |
| C10 | C11 | C12 | N2 | 122.3° | 103.9° |
| C10 | C11 | N1 | S1 | 170.5° | 155.9° |
| C11 | C10 | H12 | H13 | 123.6° | 124.0° |
| C11 | C10 | C9 | H11 | 74.5° | 153.8° |
| C11 | C10 | C9 | H10 | 163.5° | 82.9° |
| C9 | C8 | N1 | C11 | 3.3° | 1.1° |
| C9 | C8 | N1 | H8 | 119.1° | 119.4° |
| C9 | C8 | N1 | H9 | 119.1° | 119.6° |
| C9 | C8 | N1 | S1 | 144.5° | 179.0° |
| C8 | C9 | C10 | H12 | 74.2° | 82.6° |
| C8 | C9 | C10 | H13 | 163.3° | 153.6° |
| C9 | C8 | H8 | H9 | 122.6° | 121.2° |
| C8 | C9 | H11 | H10 | 122.9° | 123.2° |
| C12 | C11 | N1 | H14 | 123.2° | 122.2° |
| C12 | C11 | N1 | C8 | 96.6° | 143.0° |
| C11 | C12 | O4 | N2 | 179.3° | 180.0° |
| C12 | C11 | N1 | S1 | 50.2° | 37.1° |
| C11 | C12 | N2 | C13 | 179.6° | 174.6° |
| C12 | C11 | C10 | H12 | 163.0° | 37.8° |
| C12 | C11 | C10 | H13 | 40.5° | 86.1° |
| C11 | C12 | N2 | H15 | 0.4° | 5.4° |
| C11 | N1 | C8 | S1 | 147.8° | 179.9° |
| N1 | C11 | C12 | O4 | 54.8° | 39.3° |
| N1 | C11 | C12 | N2 | 124.6° | 140.7° |
| C11 | N1 | S1 | O2 | 15.5° | 149.5° |
| C11 | N1 | S1 | C5 | 129.7° | 96.9° |
| C11 | N1 | S1 | O3 | 114.3° | 16.5° |
| N1 | C11 | C10 | H12 | 77.4° | 81.0° |
| N1 | C11 | C10 | H13 | 160.1° | 155.1° |
| C11 | N1 | C8 | H8 | 122.4° | 120.5° |
| C11 | N1 | C8 | H9 | 115.9° | 118.5° |
| C8 | N1 | S1 | O2 | 159.2° | 30.6° |
| C8 | N1 | S1 | C5 | 86.6° | 83.0° |
| C8 | N1 | S1 | O3 | 29.5° | 163.6° |
| C8 | N1 | C11 | H14 | 140.1° | 94.8° |
| N1 | C8 | H8 | H9 | 122.6° | 121.0° |
| N1 | C8 | C9 | H11 | 89.4° | 140.6° |
| N1 | C8 | C9 | H10 | 148.6° | 96.2° |
| O4 | C12 | N2 | C13 | 1.0° | 5.4° |
| O4 | C12 | C11 | H14 | 178.3° | 161.7° |
| O4 | C12 | N2 | H15 | 179.0° | 174.6° |
| C12 | N2 | C13 | H15 | 180.0° | 179.9° |
| C12 | N2 | C13 | C18 | 8.6° | 149.1° |
| C12 | N2 | C13 | C14 | 172.0° | 31.2° |
| N2 | C12 | C11 | H14 | 1.1° | 18.3° |
| N1 | S1 | O2 | C5 | 115.2° | 114.1° |
| N1 | S1 | O2 | O3 | 121.9° | 122.9° |
| N1 | S1 | C5 | O3 | 115.8° | 113.5° |
| N1 | S1 | C5 | C6 | 56.9° | 92.9° |
| N1 | S1 | C5 | C4 | 123.9° | 87.1° |
| S1 | N1 | C11 | H14 | 73.0° | 85.1° |
| S1 | N1 | C8 | H8 | 25.4° | 59.6° |
| S1 | N1 | C8 | H9 | 96.4° | 61.4° |
| N2 | C13 | C18 | C14 | 179.4° | 179.6° |
| N2 | C13 | C18 | C17 | 179.7° | 179.8° |
| N2 | C13 | C14 | C15 | 180.0° | 179.7° |
| N2 | C13 | C14 | H16 | 0.0° | 0.4° |
| N2 | C13 | C18 | H18 | 0.3° | 0.3° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 0.6° | 0.1° |
| C13 | C18 | C17 | C19 | 179.7° | 179.9° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C13 | C14 | H16 | 179.4° | 180.0° |
| C18 | C13 | N2 | H15 | 171.4° | 30.8° |
| C14 | C13 | C18 | C17 | 0.3° | 0.1° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | C20 | 179.2° | 180.0° |
| C14 | C13 | C18 | H18 | 179.7° | 180.0° |
| C14 | C13 | N2 | H15 | 8.0° | 148.8° |
| C18 | C17 | C19 | C16 | 179.5° | 179.9° |
| C18 | C17 | C16 | C15 | 0.4° | 0.1° |
| C18 | C17 | C16 | H17 | 179.6° | 179.9° |
| C18 | C17 | C19 | H19 | 89.8° | 89.9° |
| C18 | C17 | C19 | H20 | 150.2° | 30.1° |
| C18 | C17 | C19 | H21 | 30.3° | 150.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | C20 | 179.5° | 180.0° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C14 | C15 | C20 | H23 | 90.2° | 90.0° |
| C14 | C15 | C20 | H24 | 149.7° | 150.0° |
| C14 | C15 | C20 | H22 | 29.8° | 30.0° |
| C19 | C17 | C16 | C15 | 179.9° | 180.0° |
| C19 | C17 | C16 | H17 | 0.2° | 0.0° |
| C19 | C17 | C18 | H18 | 0.4° | 0.1° |
| C17 | C19 | H19 | H20 | 120.0° | 120.0° |
| C17 | C19 | H19 | H21 | 120.0° | 120.0° |
| C17 | C19 | H20 | H21 | 120.0° | 119.9° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C16 | C17 | C19 | H19 | 89.7° | 90.0° |
| C16 | C17 | C19 | H20 | 30.3° | 150.0° |
| C16 | C17 | C19 | H21 | 150.3° | 30.0° |
| C16 | C15 | C14 | H16 | 179.6° | 179.9° |
| C16 | C15 | C20 | H23 | 90.3° | 90.0° |
| C16 | C15 | C20 | H24 | 29.8° | 29.9° |
| C16 | C15 | C20 | H22 | 149.7° | 150.0° |
| C20 | C15 | C14 | H16 | 0.9° | 0.0° |
| C20 | C15 | C16 | H17 | 0.4° | 0.0° |
| C15 | C20 | H23 | H24 | 120.0° | 119.9° |
| C15 | C20 | H23 | H22 | 120.0° | 120.0° |
| C15 | C20 | H24 | H22 | 119.9° | 120.0° |
| O2 | S1 | C5 | O3 | 130.4° | 132.9° |
| O2 | S1 | C5 | C6 | 170.7° | 20.7° |
| O2 | S1 | C5 | C4 | 10.1° | 159.3° |
| S1 | C5 | C6 | C7 | 179.8° | 179.7° |
| S1 | C5 | C6 | C4 | 179.2° | 180.0° |
| S1 | C5 | C4 | C3 | 179.8° | 180.0° |
| S1 | C5 | C4 | H5 | 0.2° | 0.1° |
| S1 | C5 | C6 | H6 | 0.2° | 0.3° |
| O3 | S1 | C5 | C6 | 58.9° | 153.6° |
| O3 | S1 | C5 | C4 | 120.3° | 26.4° |
| C7 | C6 | C5 | H6 | 180.0° | 179.3° |
| C6 | C7 | C2 | H7 | 180.0° | 179.4° |
| C7 | C6 | C5 | C4 | 0.6° | 0.4° |
| C6 | C7 | C2 | O1 | 179.9° | 179.7° |
| C6 | C7 | C2 | C3 | 0.7° | 0.6° |
| C5 | C6 | C7 | C2 | 0.0° | 0.6° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | H5 | 179.4° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C7 | C2 | O1 | C1 | 12.5° | 0.2° |
| C7 | C2 | O1 | C3 | 179.2° | 179.8° |
| C7 | C2 | C3 | C4 | 0.7° | 0.2° |
| C7 | C2 | C3 | H4 | 179.3° | 179.7° |
| C2 | C7 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 179.7° |
| C1 | O1 | C2 | C3 | 168.3° | 180.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | O1 | C1 | H2 | 180.0° | 60.1° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.1° | 0.0° |
| O1 | C2 | C7 | H7 | 0.1° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.3° | 179.9° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H12 | C10 | C11 | H14 | 39.5° | 160.0° |
| H12 | C10 | C9 | H11 | 166.8° | 35.8° |
| H12 | C10 | C9 | H10 | 44.8° | 159.1° |
| H13 | C10 | C11 | H14 | 83.0° | 36.1° |
| H13 | C10 | C9 | H11 | 44.3° | 88.0° |
| H13 | C10 | C9 | H10 | 77.7° | 35.3° |
| H19 | C19 | H20 | H21 | 120.0° | 120.1° |
| H23 | C20 | H24 | H22 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.0° | 0.1° |
| H6 | C6 | C7 | H7 | 0.0° | 0.7° |
| H8 | C8 | C9 | H11 | 29.7° | 21.2° |
| H8 | C8 | C9 | H10 | 92.3° | 144.4° |
| H9 | C8 | C9 | H11 | 151.5° | 99.9° |
| H9 | C8 | C9 | H10 | 29.5° | 23.3° |
