OD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C17 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C14 | sing | 1.35Å | 1.33Å | |
| O2 | C14 | doub | 1.22Å | 1.23Å | |
| C14 | C13 | sing | 1.46Å | 1.49Å | |
| C13 | C12 | doub | 1.37Å | 1.36Å | Aromatic |
| C13 | S2 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.40Å | Aromatic |
| S2 | C10 | sing | 1.76Å | 1.72Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C10 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.43Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.32Å | |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.47Å | 1.48Å | |
| C7 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H13 | sing | 1.01Å | 1.00Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C17 | C16 | 112.3° | 109.5° |
| C17 | N3 | H13 | 109.5° | 111.0° |
| C17 | N3 | H14 | 109.5° | 111.0° |
| N3 | C17 | H21 | 108.8° | 109.5° |
| N3 | C17 | H22 | 108.8° | 109.4° |
| C17 | C16 | C15 | 113.7° | 109.5° |
| C17 | C16 | H19 | 108.4° | 109.4° |
| C17 | C16 | H20 | 108.4° | 109.5° |
| C16 | C17 | H21 | 108.7° | 109.5° |
| C16 | C17 | H22 | 108.7° | 109.4° |
| C16 | C15 | N2 | 112.2° | 109.4° |
| C16 | C15 | H17 | 108.8° | 109.4° |
| C16 | C15 | H18 | 108.8° | 109.5° |
| C15 | C16 | H19 | 108.4° | 109.5° |
| C15 | C16 | H20 | 108.4° | 109.5° |
| C15 | N2 | C14 | 122.5° | 120.0° |
| C15 | N2 | H11 | 118.8° | 120.1° |
| N2 | C15 | H17 | 108.8° | 109.4° |
| N2 | C15 | H18 | 108.8° | 109.5° |
| N2 | C14 | O2 | 122.9° | 120.0° |
| N2 | C14 | C13 | 116.8° | 120.0° |
| C14 | N2 | H11 | 118.7° | 120.0° |
| O2 | C14 | C13 | 120.3° | 120.0° |
| C14 | C13 | C12 | 131.6° | 125.2° |
| C14 | C13 | S2 | 118.2° | 125.2° |
| C12 | C13 | S2 | 110.2° | 109.6° |
| C13 | C12 | C11 | 112.2° | 114.8° |
| C13 | C12 | H6 | 123.9° | 122.6° |
| C13 | S2 | C10 | 91.5° | 91.1° |
| C12 | C11 | C10 | 113.0° | 114.8° |
| C12 | C11 | H2 | 123.5° | 122.6° |
| C11 | C12 | H6 | 123.9° | 122.6° |
| S2 | C10 | C11 | 110.5° | 109.7° |
| S2 | C10 | C5 | 121.6° | 125.1° |
| C11 | C10 | C5 | 127.8° | 125.2° |
| C10 | C11 | H2 | 123.5° | 122.6° |
| C10 | C5 | C4 | 120.5° | 119.9° |
| C10 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.1° |
| C5 | C4 | C3 | 121.8° | 120.4° |
| C5 | C4 | H1 | 119.1° | 119.8° |
| C5 | C6 | C8 | 129.7° | 128.8° |
| C5 | C6 | C1 | 118.9° | 118.5° |
| C4 | C3 | C2 | 120.8° | 120.4° |
| C3 | C4 | H1 | 119.1° | 119.8° |
| C4 | C3 | H12 | 119.6° | 119.8° |
| C6 | C8 | C7 | 112.6° | 115.6° |
| C8 | C6 | C1 | 111.3° | 112.7° |
| C6 | C8 | H4 | 123.7° | 122.2° |
| C8 | C7 | C9 | 127.5° | 124.7° |
| C8 | C7 | S1 | 112.8° | 110.6° |
| C7 | C8 | H4 | 123.7° | 122.2° |
| N1 | C9 | C7 | 117.4° | 120.0° |
| N1 | C9 | O1 | 123.4° | 120.0° |
| C9 | N1 | H9 | 120.0° | 120.0° |
| C9 | N1 | H10 | 120.0° | 120.0° |
| C6 | C1 | C2 | 121.2° | 120.0° |
| C6 | C1 | S1 | 111.9° | 109.5° |
| C9 | C7 | S1 | 119.7° | 124.7° |
| C7 | C9 | O1 | 119.2° | 120.0° |
| C7 | S1 | C1 | 91.3° | 91.6° |
| C3 | C2 | C1 | 118.6° | 120.6° |
| C2 | C3 | H12 | 119.6° | 119.8° |
| C3 | C2 | H16 | 120.7° | 119.7° |
| C2 | C1 | S1 | 126.9° | 130.4° |
| C1 | C2 | H16 | 120.7° | 119.7° |
| H9 | N1 | H10 | 120.0° | 120.0° |
| H13 | N3 | H14 | 109.5° | 111.0° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H21 | C17 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C17 | C16 | H21 | 120.4° | 120.1° |
| N3 | C17 | C16 | H22 | 120.4° | 119.9° |
| N3 | C17 | C16 | C15 | 171.2° | 180.0° |
| C17 | N3 | H13 | H14 | 120.0° | 123.9° |
| N3 | C17 | C16 | H19 | 68.2° | 60.0° |
| N3 | C17 | C16 | H20 | 50.6° | 59.9° |
| N3 | C17 | H21 | H22 | 118.7° | 120.0° |
| C17 | C16 | C15 | H19 | 120.6° | 120.0° |
| C17 | C16 | C15 | H20 | 120.6° | 120.1° |
| C17 | C16 | C15 | N2 | 152.5° | 180.0° |
| C16 | C17 | N3 | H13 | 180.0° | 180.0° |
| C16 | C17 | N3 | H14 | 60.0° | 56.1° |
| C17 | C16 | C15 | H17 | 32.1° | 60.1° |
| C17 | C16 | C15 | H18 | 87.1° | 60.0° |
| C17 | C16 | H19 | H20 | 118.1° | 120.0° |
| C16 | C17 | H21 | H22 | 118.7° | 119.9° |
| C16 | C15 | N2 | H17 | 120.4° | 119.9° |
| C16 | C15 | N2 | H18 | 120.4° | 120.0° |
| C16 | C15 | N2 | C14 | 141.5° | 180.0° |
| C16 | C15 | N2 | H11 | 38.5° | 0.1° |
| C16 | C15 | H17 | H18 | 118.7° | 120.0° |
| C15 | C16 | H19 | H20 | 118.1° | 120.0° |
| C15 | C16 | C17 | H21 | 50.8° | 60.0° |
| C15 | C16 | C17 | H22 | 68.4° | 60.0° |
| C15 | N2 | C14 | H11 | 180.0° | 179.9° |
| C15 | N2 | C14 | O2 | 13.7° | 0.1° |
| C15 | N2 | C14 | C13 | 164.6° | 180.0° |
| N2 | C15 | H17 | H18 | 118.8° | 120.0° |
| N2 | C15 | C16 | H19 | 86.9° | 60.0° |
| N2 | C15 | C16 | H20 | 31.9° | 59.9° |
| N2 | C14 | O2 | C13 | 178.2° | 180.0° |
| N2 | C14 | C13 | C12 | 14.4° | 179.9° |
| N2 | C14 | C13 | S2 | 166.9° | 0.3° |
| C14 | N2 | C15 | H17 | 21.1° | 60.1° |
| C14 | N2 | C15 | H18 | 98.2° | 60.0° |
| O2 | C14 | C13 | C12 | 164.0° | 0.0° |
| O2 | C14 | C13 | S2 | 14.8° | 179.8° |
| O2 | C14 | N2 | H11 | 166.3° | 180.0° |
| C14 | C13 | C12 | S2 | 178.8° | 179.8° |
| C14 | C13 | C12 | C11 | 161.3° | 180.0° |
| C14 | C13 | S2 | C10 | 165.9° | 179.9° |
| C14 | C13 | C12 | H6 | 18.7° | 0.1° |
| C13 | C14 | N2 | H11 | 15.4° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C12 | C13 | S2 | C10 | 13.1° | 0.3° |
| C13 | C12 | C11 | C10 | 14.0° | 0.1° |
| C13 | C12 | C11 | H2 | 166.0° | 179.7° |
| S2 | C13 | C12 | C11 | 17.6° | 0.2° |
| C13 | S2 | C10 | C11 | 5.2° | 0.3° |
| C13 | S2 | C10 | C5 | 174.0° | 179.7° |
| S2 | C13 | C12 | H6 | 162.5° | 179.8° |
| C12 | C11 | C10 | S2 | 3.8° | 0.3° |
| C12 | C11 | C10 | H2 | 180.0° | 179.7° |
| C12 | C11 | C10 | C5 | 177.1° | 179.7° |
| S2 | C10 | C11 | C5 | 179.2° | 180.0° |
| S2 | C10 | C5 | C4 | 39.4° | 130.0° |
| S2 | C10 | C5 | C6 | 140.6° | 50.1° |
| S2 | C10 | C11 | H2 | 176.2° | 179.9° |
| C11 | C10 | C5 | C4 | 139.7° | 49.9° |
| C11 | C10 | C5 | C6 | 40.3° | 129.9° |
| C10 | C11 | C12 | H6 | 166.0° | 180.0° |
| C10 | C5 | C4 | C6 | 180.0° | 179.9° |
| C10 | C5 | C4 | C3 | 179.7° | 179.9° |
| C10 | C5 | C6 | C8 | 0.1° | 0.1° |
| C10 | C5 | C6 | C1 | 179.9° | 180.0° |
| C10 | C5 | C4 | H1 | 0.3° | 0.3° |
| C5 | C10 | C11 | H2 | 2.9° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C5 | C4 | C3 | C2 | 0.5° | 0.3° |
| C5 | C4 | C3 | H12 | 179.5° | 179.6° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C5 | C6 | C8 | C1 | 180.0° | 179.9° |
| C5 | C6 | C8 | C7 | 178.3° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.3° |
| C5 | C6 | C1 | S1 | 179.9° | 179.9° |
| C6 | C5 | C4 | H1 | 179.7° | 179.8° |
| C5 | C6 | C8 | H4 | 1.7° | 0.1° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.5° |
| C4 | C3 | C2 | H16 | 179.7° | 179.9° |
| C6 | C8 | C7 | H4 | 180.0° | 180.0° |
| C6 | C8 | C7 | C9 | 177.8° | 179.9° |
| C6 | C8 | C7 | S1 | 2.6° | 0.0° |
| C8 | C6 | C1 | C2 | 179.9° | 179.8° |
| C8 | C6 | C1 | S1 | 0.1° | 0.0° |
| C8 | C7 | C9 | N1 | 7.7° | 180.0° |
| C7 | C8 | C6 | C1 | 1.7° | 0.0° |
| C8 | C7 | C9 | S1 | 179.6° | 179.9° |
| C8 | C7 | C9 | O1 | 171.9° | 0.1° |
| C8 | C7 | S1 | C1 | 2.2° | 0.0° |
| N1 | C9 | C7 | O1 | 179.6° | 179.9° |
| N1 | C9 | C7 | S1 | 172.7° | 0.0° |
| C9 | N1 | H9 | H10 | 180.0° | 180.0° |
| C6 | C1 | S1 | C7 | 1.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.6° |
| C6 | C1 | C2 | S1 | 179.8° | 179.7° |
| C1 | C6 | C8 | H4 | 178.3° | 180.0° |
| C6 | C1 | C2 | H16 | 180.0° | 180.0° |
| C9 | C7 | S1 | C1 | 178.2° | 179.9° |
| C9 | C7 | C8 | H4 | 2.2° | 0.1° |
| C7 | C9 | N1 | H9 | 179.6° | 0.1° |
| C7 | C9 | N1 | H10 | 0.4° | 180.0° |
| S1 | C7 | C9 | O1 | 7.7° | 179.9° |
| C7 | S1 | C1 | C2 | 178.7° | 179.7° |
| S1 | C7 | C8 | H4 | 177.4° | 180.0° |
| C3 | C2 | C1 | H16 | 180.0° | 179.4° |
| C3 | C2 | C1 | S1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H1 | 179.5° | 180.0° |
| O1 | C9 | N1 | H9 | 0.0° | 180.0° |
| O1 | C9 | N1 | H10 | 180.0° | 0.1° |
| C1 | C2 | C3 | H12 | 179.7° | 179.4° |
| S1 | C1 | C2 | H16 | 0.3° | 0.3° |
| H1 | C4 | C3 | H12 | 0.5° | 0.1° |
| H2 | C11 | C12 | H6 | 14.0° | 0.3° |
| H11 | N2 | C15 | H17 | 158.9° | 120.0° |
| H11 | N2 | C15 | H18 | 81.8° | 119.9° |
| H12 | C3 | C2 | H16 | 0.3° | 0.0° |
| H13 | N3 | C17 | H21 | 59.6° | 60.0° |
| H13 | N3 | C17 | H22 | 59.6° | 60.1° |
| H14 | N3 | C17 | H21 | 60.4° | 63.9° |
| H14 | N3 | C17 | H22 | 179.6° | 176.0° |
| H17 | C15 | C16 | H19 | 152.7° | 180.0° |
| H17 | C15 | C16 | H20 | 88.5° | 60.0° |
| H18 | C15 | C16 | H19 | 33.5° | 60.0° |
| H18 | C15 | C16 | H20 | 152.3° | 180.0° |
| H19 | C16 | C17 | H21 | 171.4° | 60.0° |
| H19 | C16 | C17 | H22 | 52.3° | 179.9° |
| H20 | C16 | C17 | H21 | 69.8° | 180.0° |
| H20 | C16 | C17 | H22 | 171.0° | 60.0° |
