D44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| N22 | C17 | sing | 1.32Å | 1.37Å | Aromatic |
| N18 | C17 | sing | 1.38Å | 1.34Å | Aromatic |
| N18 | C14 | sing | 1.37Å | 1.35Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| S13 | C14 | sing | 1.76Å | 1.76Å | |
| S13 | C12 | sing | 1.81Å | 1.75Å | |
| C14 | N15 | doub | 1.31Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C2 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C2 | N3 | sing | 1.35Å | 1.32Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C10 | C5 | sing | 1.51Å | 1.53Å | |
| N3 | C4 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N22 | C17 | 118.2° | 121.6° |
| N22 | C21 | C20 | 120.6° | 121.3° |
| N22 | C21 | H14 | 119.7° | 119.4° |
| N22 | C17 | N18 | 126.1° | 133.7° |
| N22 | C17 | C16 | 124.2° | 120.3° |
| C17 | N18 | C14 | 103.9° | 107.4° |
| N18 | C17 | C16 | 109.7° | 106.0° |
| C17 | N18 | H13 | 128.1° | 126.3° |
| N18 | C14 | S13 | 120.3° | 125.1° |
| N18 | C14 | N15 | 114.4° | 109.9° |
| C14 | N18 | H13 | 128.1° | 126.3° |
| C21 | C20 | C19 | 121.1° | 119.5° |
| C20 | C21 | H14 | 119.7° | 119.3° |
| C21 | C20 | H15 | 119.5° | 120.2° |
| C17 | C16 | N15 | 108.0° | 107.3° |
| C17 | C16 | C19 | 117.2° | 119.0° |
| C14 | S13 | C12 | 110.0° | 100.0° |
| S13 | C14 | N15 | 125.3° | 125.0° |
| S13 | C12 | C2 | 112.9° | 109.5° |
| S13 | C12 | H11 | 108.6° | 109.5° |
| S13 | C12 | H12 | 108.6° | 109.5° |
| C14 | N15 | C16 | 104.0° | 109.5° |
| C20 | C19 | C16 | 118.8° | 118.2° |
| C19 | C20 | H15 | 119.5° | 120.2° |
| C20 | C19 | H16 | 120.6° | 120.9° |
| N15 | C16 | C19 | 134.8° | 133.7° |
| C16 | C19 | H16 | 120.6° | 120.9° |
| C12 | C2 | N3 | 117.6° | 120.0° |
| C12 | C2 | O1 | 119.5° | 120.0° |
| C2 | C12 | H11 | 108.6° | 109.4° |
| C2 | C12 | H12 | 108.6° | 109.5° |
| C11 | C10 | C5 | 113.1° | 109.4° |
| C11 | C10 | H6 | 108.6° | 109.5° |
| C11 | C10 | H7 | 108.6° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| N3 | C2 | O1 | 122.9° | 120.0° |
| C2 | N3 | C4 | 124.1° | 120.0° |
| C2 | N3 | H1 | 118.0° | 120.0° |
| C10 | C5 | C4 | 119.0° | 120.0° |
| C10 | C5 | C6 | 121.7° | 120.0° |
| C5 | C10 | H6 | 108.5° | 109.5° |
| C5 | C10 | H7 | 108.6° | 109.5° |
| N3 | C4 | C5 | 119.1° | 120.0° |
| N3 | C4 | C9 | 121.1° | 120.1° |
| C4 | N3 | H1 | 118.0° | 120.0° |
| C5 | C4 | C9 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C4 | C9 | C8 | 120.5° | 119.9° |
| C4 | C9 | H2 | 119.8° | 120.1° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | H5 | 119.6° | 120.0° |
| C9 | C8 | C7 | 120.1° | 120.1° |
| C8 | C9 | H2 | 119.8° | 120.0° |
| C9 | C8 | H3 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.5° | 120.2° |
| C6 | C7 | H4 | 120.3° | 119.9° |
| C7 | C6 | H5 | 119.6° | 120.0° |
| C7 | C8 | H3 | 120.0° | 119.9° |
| C8 | C7 | H4 | 120.3° | 120.0° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N22 | C17 | N18 | 179.4° | 180.0° |
| N22 | C21 | C20 | H14 | 180.0° | 180.0° |
| C21 | N22 | C17 | C16 | 0.4° | 0.1° |
| N22 | C21 | C20 | C19 | 0.3° | 0.0° |
| N22 | C21 | C20 | H15 | 179.7° | 180.0° |
| N22 | C17 | N18 | C16 | 179.9° | 180.0° |
| N22 | C17 | N18 | C14 | 179.7° | 179.9° |
| C17 | N22 | C21 | C20 | 0.4° | 0.0° |
| N22 | C17 | C16 | N15 | 179.8° | 179.8° |
| N22 | C17 | C16 | C19 | 0.3° | 0.0° |
| N22 | C17 | N18 | H13 | 0.3° | 0.0° |
| C17 | N22 | C21 | H14 | 179.6° | 180.0° |
| C17 | N18 | C14 | H13 | 180.0° | 180.0° |
| C17 | N18 | C14 | S13 | 179.9° | 180.0° |
| C17 | N18 | C14 | N15 | 0.4° | 0.2° |
| N18 | C17 | C16 | N15 | 0.4° | 0.2° |
| N18 | C17 | C16 | C19 | 179.5° | 180.0° |
| C14 | N18 | C17 | C16 | 0.4° | 0.0° |
| N18 | C14 | S13 | N15 | 179.7° | 179.8° |
| N18 | C14 | S13 | C12 | 174.1° | 179.8° |
| N18 | C14 | N15 | C16 | 0.1° | 0.3° |
| C21 | C20 | C19 | H15 | 180.0° | 180.0° |
| C21 | C20 | C19 | C16 | 0.2° | 0.1° |
| C21 | C20 | C19 | H16 | 179.8° | 179.9° |
| C17 | C16 | N15 | C14 | 0.2° | 0.3° |
| C17 | C16 | C19 | C20 | 0.2° | 0.0° |
| C17 | C16 | N15 | C19 | 179.9° | 179.7° |
| C16 | C17 | N18 | H13 | 179.5° | 180.0° |
| C17 | C16 | C19 | H16 | 179.8° | 179.9° |
| S13 | C14 | N15 | C16 | 179.9° | 179.9° |
| C14 | S13 | C12 | C2 | 77.7° | 180.0° |
| C14 | S13 | C12 | H11 | 42.8° | 60.0° |
| C14 | S13 | C12 | H12 | 161.8° | 60.0° |
| S13 | C14 | N18 | H13 | 0.1° | 0.0° |
| C12 | S13 | C14 | N15 | 5.6° | 0.0° |
| S13 | C12 | C2 | H11 | 120.5° | 120.0° |
| S13 | C12 | C2 | H12 | 120.5° | 120.1° |
| S13 | C12 | C2 | N3 | 10.9° | 180.0° |
| S13 | C12 | C2 | O1 | 169.3° | 0.3° |
| S13 | C12 | H11 | H12 | 118.4° | 120.0° |
| C14 | N15 | C16 | C19 | 179.8° | 179.9° |
| N15 | C14 | N18 | H13 | 179.6° | 179.8° |
| C20 | C19 | C16 | N15 | 179.9° | 179.7° |
| C20 | C19 | C16 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | H14 | 179.7° | 180.0° |
| N15 | C16 | C19 | H16 | 0.1° | 0.4° |
| C16 | C19 | C20 | H15 | 179.8° | 179.9° |
| C12 | C2 | N3 | O1 | 179.7° | 179.7° |
| C12 | C2 | N3 | C4 | 178.8° | 174.8° |
| C12 | C2 | N3 | H1 | 1.2° | 5.2° |
| C2 | C12 | H11 | H12 | 118.5° | 120.0° |
| C11 | C10 | C5 | H6 | 120.5° | 120.0° |
| C11 | C10 | C5 | H7 | 120.6° | 120.0° |
| C11 | C10 | C5 | C4 | 139.2° | 85.0° |
| C11 | C10 | C5 | C6 | 42.3° | 94.7° |
| C11 | C10 | H6 | H7 | 118.4° | 120.0° |
| C10 | C11 | H8 | H9 | 120.1° | 120.0° |
| C10 | C11 | H8 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C2 | N3 | C4 | H1 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 145.2° | 154.9° |
| C2 | N3 | C4 | C9 | 37.0° | 24.9° |
| N3 | C2 | C12 | H11 | 109.6° | 60.0° |
| N3 | C2 | C12 | H12 | 131.4° | 59.9° |
| O1 | C2 | N3 | C4 | 0.9° | 5.6° |
| O1 | C2 | N3 | H1 | 179.1° | 174.4° |
| O1 | C2 | C12 | H11 | 70.1° | 120.3° |
| O1 | C2 | C12 | H12 | 48.8° | 119.7° |
| C10 | C5 | C4 | N3 | 1.7° | 0.0° |
| C10 | C5 | C4 | C6 | 178.5° | 179.7° |
| C10 | C5 | C4 | C9 | 179.5° | 179.8° |
| C10 | C5 | C6 | C7 | 179.6° | 179.7° |
| C10 | C5 | C6 | H5 | 0.4° | 0.0° |
| C5 | C10 | H6 | H7 | 118.3° | 120.0° |
| C5 | C10 | C11 | H8 | 180.0° | 180.0° |
| C5 | C10 | C11 | H9 | 60.0° | 60.0° |
| C5 | C10 | C11 | H10 | 60.0° | 60.0° |
| N3 | C4 | C5 | C9 | 177.9° | 179.8° |
| N3 | C4 | C5 | C6 | 179.8° | 179.7° |
| N3 | C4 | C9 | C8 | 179.6° | 180.0° |
| N3 | C4 | C9 | H2 | 0.4° | 0.1° |
| C5 | C4 | C9 | C8 | 1.8° | 0.2° |
| C4 | C5 | C6 | C7 | 1.2° | 0.5° |
| C5 | C4 | N3 | H1 | 34.9° | 25.1° |
| C5 | C4 | C9 | H2 | 178.2° | 179.7° |
| C4 | C5 | C6 | H5 | 178.8° | 179.7° |
| C4 | C5 | C10 | H6 | 18.6° | 155.0° |
| C4 | C5 | C10 | H7 | 100.3° | 35.0° |
| C9 | C4 | C5 | C6 | 1.9° | 0.5° |
| C4 | C9 | C8 | H2 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 0.9° | 0.0° |
| C9 | C4 | N3 | H1 | 143.0° | 155.1° |
| C4 | C9 | C8 | H3 | 179.1° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.2° | 0.3° |
| C5 | C6 | C7 | H4 | 179.8° | 179.7° |
| C6 | C5 | C10 | H6 | 162.9° | 25.3° |
| C6 | C5 | C10 | H7 | 78.2° | 145.3° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 179.9° | 180.0° |
| C7 | C8 | C9 | H2 | 179.1° | 179.9° |
| C8 | C7 | C6 | H5 | 179.8° | 179.9° |
| H2 | C9 | C8 | H3 | 0.9° | 0.0° |
| H3 | C8 | C7 | H4 | 0.1° | 0.0° |
| H4 | C7 | C6 | H5 | 0.2° | 0.1° |
| H6 | C10 | C11 | H8 | 59.5° | 60.0° |
| H6 | C10 | C11 | H9 | 60.5° | 180.0° |
| H6 | C10 | C11 | H10 | 179.5° | 60.0° |
| H7 | C10 | C11 | H8 | 59.4° | 60.0° |
| H7 | C10 | C11 | H9 | 179.5° | 60.0° |
| H7 | C10 | C11 | H10 | 60.6° | 180.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H14 | C21 | C20 | H15 | 0.3° | 0.0° |
| H15 | C20 | C19 | H16 | 0.2° | 0.1° |
