DP0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C6 | sing | 1.51Å | 1.54Å | |
| C1 | C7 | sing | 1.51Å | 1.54Å | |
| C1 | C8 | sing | 1.51Å | 1.51Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| N2 | C3 | sing | 1.47Å | 1.48Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| N2 | C5 | sing | 1.47Å | 1.48Å | |
| N3 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C20 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C9 | sing | 1.53Å | 1.53Å | |
| C4 | C10 | sing | 1.53Å | 1.54Å | |
| N4 | C8 | sing | 1.35Å | 1.34Å | |
| C5 | C11 | sing | 1.53Å | 1.54Å | |
| C5 | C12 | sing | 1.53Å | 1.54Å | |
| C6 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 112.9° | 109.5° |
| C2 | C1 | C7 | 110.8° | 109.5° |
| C2 | C1 | C8 | 105.8° | 109.5° |
| C1 | C2 | C3 | 112.3° | 109.4° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C1 | C2 | H2A | 108.6° | 109.5° |
| C6 | C1 | C7 | 106.3° | 109.5° |
| C6 | C1 | C8 | 107.6° | 109.5° |
| C1 | C6 | C13 | 121.1° | 120.0° |
| C1 | C6 | C14 | 121.2° | 120.0° |
| C7 | C1 | C8 | 113.5° | 109.4° |
| C1 | C7 | N3 | 119.2° | 119.6° |
| C1 | C7 | C15 | 122.6° | 119.6° |
| C1 | C8 | O1 | 121.0° | 119.9° |
| C1 | C8 | N4 | 117.0° | 120.0° |
| O1 | C8 | N4 | 121.9° | 120.0° |
| C2 | C3 | N2 | 108.1° | 109.4° |
| C3 | C2 | H2 | 108.5° | 109.4° |
| C3 | C2 | H2A | 108.6° | 109.5° |
| C2 | C3 | H3 | 109.9° | 109.4° |
| C2 | C3 | H3A | 109.9° | 109.5° |
| C3 | N2 | C4 | 115.0° | 111.0° |
| C3 | N2 | C5 | 112.6° | 111.0° |
| N2 | C3 | H3 | 109.9° | 109.5° |
| N2 | C3 | H3A | 109.9° | 109.5° |
| C4 | N2 | C5 | 112.6° | 111.0° |
| N2 | C4 | C9 | 106.7° | 109.5° |
| N2 | C4 | C10 | 113.2° | 109.5° |
| N2 | C4 | H4 | 107.9° | 109.5° |
| N2 | C5 | C11 | 107.2° | 109.5° |
| N2 | C5 | C12 | 114.5° | 109.5° |
| N2 | C5 | H5 | 108.6° | 109.5° |
| C7 | N3 | C20 | 122.0° | 121.7° |
| N3 | C7 | C15 | 118.3° | 120.8° |
| N3 | C20 | C21 | 121.0° | 120.8° |
| N3 | C20 | H20 | 119.5° | 119.6° |
| C9 | C4 | C10 | 106.2° | 109.4° |
| C9 | C4 | H4 | 114.7° | 109.5° |
| C4 | C9 | H9 | 109.5° | 109.4° |
| C4 | C9 | H9A | 109.5° | 109.5° |
| C4 | C9 | H9B | 109.5° | 109.4° |
| C10 | C4 | H4 | 108.3° | 109.5° |
| C4 | C10 | H10 | 109.5° | 109.5° |
| C4 | C10 | H10A | 109.5° | 109.5° |
| C4 | C10 | H10B | 109.5° | 109.5° |
| C8 | N4 | HN4 | 120.0° | 120.0° |
| C8 | N4 | HN4A | 120.0° | 120.0° |
| C11 | C5 | C12 | 112.1° | 109.5° |
| C11 | C5 | H5 | 111.2° | 109.4° |
| C5 | C11 | H11 | 109.5° | 109.5° |
| C5 | C11 | H11A | 109.5° | 109.6° |
| C5 | C11 | H11B | 109.5° | 109.4° |
| C12 | C5 | H5 | 103.3° | 109.4° |
| C5 | C12 | H12 | 109.5° | 109.5° |
| C5 | C12 | H12A | 109.4° | 109.5° |
| C5 | C12 | H12B | 109.5° | 109.5° |
| C13 | C6 | C14 | 117.7° | 120.0° |
| C6 | C13 | C16 | 121.5° | 120.0° |
| C6 | C13 | H13 | 119.2° | 120.0° |
| C6 | C14 | C17 | 121.0° | 120.0° |
| C6 | C14 | H14 | 119.5° | 120.0° |
| C7 | C15 | C18 | 120.8° | 119.2° |
| C7 | C15 | H15 | 119.6° | 120.4° |
| C13 | C16 | C19 | 119.6° | 119.9° |
| C16 | C13 | H13 | 119.2° | 119.9° |
| C13 | C16 | H16 | 120.2° | 120.0° |
| C14 | C17 | C19 | 120.1° | 120.0° |
| C17 | C14 | H14 | 119.5° | 120.0° |
| C14 | C17 | H17 | 119.9° | 120.0° |
| C15 | C18 | C21 | 118.8° | 118.4° |
| C18 | C15 | H15 | 119.6° | 120.4° |
| C15 | C18 | H18 | 120.6° | 120.8° |
| C16 | C19 | C17 | 120.0° | 120.0° |
| C19 | C16 | H16 | 120.2° | 120.0° |
| C16 | C19 | H19 | 120.0° | 120.0° |
| C19 | C17 | H17 | 119.9° | 120.1° |
| C17 | C19 | H19 | 120.0° | 120.0° |
| C18 | C21 | C20 | 119.1° | 119.1° |
| C21 | C18 | H18 | 120.6° | 120.8° |
| C18 | C21 | H21 | 120.4° | 120.4° |
| C21 | C20 | H20 | 119.5° | 119.6° |
| C20 | C21 | H21 | 120.5° | 120.4° |
| H2 | C2 | H2A | 110.4° | 109.5° |
| H3 | C3 | H3A | 109.0° | 109.5° |
| HN4 | N4 | HN4A | 120.0° | 120.1° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.4° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 121.7° | 120.0° |
| C2 | C1 | C6 | C8 | 116.3° | 120.0° |
| C2 | C1 | C7 | C8 | 118.9° | 120.0° |
| C2 | C1 | C8 | O1 | 93.6° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | N2 | 177.4° | 174.0° |
| C2 | C1 | C7 | N3 | 35.0° | 7.9° |
| C2 | C1 | C8 | N4 | 86.6° | 59.9° |
| C2 | C1 | C6 | C13 | 19.1° | 76.3° |
| C2 | C1 | C6 | C14 | 161.7° | 104.0° |
| C2 | C1 | C7 | C15 | 145.1° | 172.0° |
| C1 | C2 | H2 | H2A | 118.9° | 120.0° |
| C1 | C2 | C3 | H3 | 62.6° | 66.0° |
| C1 | C2 | C3 | H3A | 57.4° | 54.0° |
| C6 | C1 | C7 | C8 | 118.1° | 120.0° |
| C6 | C1 | C8 | O1 | 145.5° | 0.0° |
| C6 | C1 | C2 | C3 | 176.7° | 65.6° |
| C6 | C1 | C7 | N3 | 88.1° | 128.0° |
| C6 | C1 | C8 | N4 | 34.3° | 180.0° |
| C1 | C6 | C13 | C14 | 179.2° | 179.7° |
| C6 | C1 | C7 | C15 | 91.9° | 52.0° |
| C1 | C6 | C13 | C16 | 179.6° | 180.0° |
| C1 | C6 | C14 | C17 | 179.9° | 180.0° |
| C6 | C1 | C2 | H2 | 63.3° | 54.4° |
| C6 | C1 | C2 | H2A | 56.7° | 174.4° |
| C1 | C6 | C13 | H13 | 0.4° | 0.0° |
| C1 | C6 | C14 | H14 | 0.1° | 0.1° |
| C7 | C1 | C8 | O1 | 28.1° | 120.0° |
| C7 | C1 | C2 | C3 | 57.5° | 174.4° |
| C1 | C7 | N3 | C15 | 180.0° | 180.0° |
| C1 | C7 | N3 | C20 | 179.8° | 180.0° |
| C7 | C1 | C8 | N4 | 151.7° | 60.0° |
| C7 | C1 | C6 | C13 | 140.8° | 163.8° |
| C7 | C1 | C6 | C14 | 40.0° | 16.0° |
| C1 | C7 | C15 | C18 | 179.1° | 180.0° |
| C7 | C1 | C2 | H2 | 177.5° | 65.6° |
| C7 | C1 | C2 | H2A | 62.5° | 54.4° |
| C1 | C7 | C15 | H15 | 0.9° | 0.1° |
| C1 | C8 | O1 | N4 | 179.8° | 180.0° |
| C8 | C1 | C2 | C3 | 65.9° | 54.5° |
| C8 | C1 | C7 | N3 | 153.8° | 112.0° |
| C8 | C1 | C6 | C13 | 97.2° | 43.8° |
| C8 | C1 | C6 | C14 | 82.0° | 136.0° |
| C8 | C1 | C7 | C15 | 26.2° | 68.0° |
| C8 | C1 | C2 | H2 | 54.1° | 174.4° |
| C8 | C1 | C2 | H2A | 174.1° | 65.6° |
| C1 | C8 | N4 | HN4 | 179.8° | 0.1° |
| C1 | C8 | N4 | HN4A | 0.2° | 180.0° |
| O1 | C8 | N4 | HN4 | 0.0° | 180.0° |
| O1 | C8 | N4 | HN4A | 180.0° | 0.0° |
| C2 | C3 | N2 | H3 | 120.0° | 119.9° |
| C2 | C3 | N2 | H3A | 120.0° | 120.0° |
| C2 | C3 | N2 | C4 | 109.1° | 71.7° |
| C2 | C3 | N2 | C5 | 120.1° | 164.4° |
| C3 | C2 | H2 | H2A | 118.9° | 120.0° |
| C2 | C3 | H3 | H3A | 120.5° | 120.0° |
| C3 | N2 | C4 | C5 | 130.7° | 124.0° |
| C3 | N2 | C4 | C9 | 166.8° | 86.6° |
| C3 | N2 | C4 | C10 | 50.4° | 33.4° |
| C3 | N2 | C5 | C11 | 76.0° | 61.0° |
| C3 | N2 | C5 | C12 | 48.9° | 178.9° |
| N2 | C3 | C2 | H2 | 57.4° | 54.0° |
| N2 | C3 | C2 | H2A | 62.5° | 65.9° |
| N2 | C3 | H3 | H3A | 120.6° | 120.1° |
| C3 | N2 | C4 | H4 | 69.5° | 153.4° |
| C3 | N2 | C5 | H5 | 163.8° | 58.9° |
| N2 | C4 | C9 | C10 | 121.0° | 120.0° |
| N2 | C4 | C9 | H4 | 119.4° | 120.0° |
| N2 | C4 | C10 | H4 | 119.6° | 120.0° |
| C4 | N2 | C5 | C11 | 152.0° | 175.0° |
| C4 | N2 | C5 | C12 | 83.0° | 54.9° |
| C4 | N2 | C3 | H3 | 10.8° | 48.2° |
| C4 | N2 | C3 | H3A | 130.9° | 168.3° |
| C4 | N2 | C5 | H5 | 31.8° | 65.0° |
| N2 | C4 | C9 | H9 | 180.0° | 67.5° |
| N2 | C4 | C9 | H9A | 60.0° | 172.5° |
| N2 | C4 | C9 | H9B | 60.0° | 52.4° |
| N2 | C4 | C10 | H10 | 180.0° | 60.7° |
| N2 | C4 | C10 | H10A | 60.0° | 179.3° |
| N2 | C4 | C10 | H10B | 60.0° | 59.2° |
| C5 | N2 | C4 | C9 | 62.5° | 149.5° |
| C5 | N2 | C4 | C10 | 178.9° | 90.5° |
| N2 | C5 | C11 | C12 | 126.4° | 120.1° |
| N2 | C5 | C11 | H5 | 118.5° | 120.0° |
| N2 | C5 | C12 | H5 | 117.9° | 120.0° |
| C5 | N2 | C3 | H3 | 119.9° | 75.7° |
| C5 | N2 | C3 | H3A | 0.1° | 44.3° |
| C5 | N2 | C4 | H4 | 61.3° | 29.5° |
| N2 | C5 | C11 | H11 | 180.0° | 180.0° |
| N2 | C5 | C11 | H11A | 60.0° | 60.0° |
| N2 | C5 | C11 | H11B | 60.0° | 60.1° |
| N2 | C5 | C12 | H12 | 180.0° | 68.4° |
| N2 | C5 | C12 | H12A | 60.0° | 171.6° |
| N2 | C5 | C12 | H12B | 60.0° | 51.5° |
| N3 | C7 | C15 | C18 | 0.8° | 0.0° |
| C7 | N3 | C20 | C21 | 2.0° | 0.0° |
| N3 | C7 | C15 | H15 | 179.1° | 180.0° |
| C7 | N3 | C20 | H20 | 178.0° | 180.0° |
| C20 | N3 | C7 | C15 | 0.2° | 0.0° |
| N3 | C20 | C21 | C18 | 2.6° | 0.0° |
| N3 | C20 | C21 | H20 | 180.0° | 180.0° |
| N3 | C20 | C21 | H21 | 177.4° | 180.0° |
| C9 | C4 | C10 | H4 | 123.7° | 120.0° |
| C4 | C9 | H9 | H9A | 120.0° | 120.0° |
| C4 | C9 | H9 | H9B | 120.0° | 119.9° |
| C4 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C4 | C10 | H10 | 63.3° | 179.3° |
| C9 | C4 | C10 | H10A | 56.7° | 59.3° |
| C9 | C4 | C10 | H10B | 176.7° | 60.8° |
| C10 | C4 | C9 | H9 | 59.0° | 52.5° |
| C10 | C4 | C9 | H9A | 179.0° | 67.5° |
| C10 | C4 | C9 | H9B | 61.0° | 172.4° |
| C4 | C10 | H10 | H10A | 120.0° | 120.1° |
| C4 | C10 | H10 | H10B | 120.0° | 120.0° |
| C4 | C10 | H10A | H10B | 120.0° | 120.1° |
| C8 | N4 | HN4 | HN4A | 180.0° | 180.0° |
| C11 | C5 | C12 | H5 | 119.7° | 120.0° |
| C5 | C11 | H11 | H11A | 120.0° | 120.1° |
| C5 | C11 | H11 | H11B | 120.0° | 119.9° |
| C5 | C11 | H11A | H11B | 120.0° | 120.0° |
| C11 | C5 | C12 | H12 | 57.7° | 171.5° |
| C11 | C5 | C12 | H12A | 177.7° | 51.5° |
| C11 | C5 | C12 | H12B | 62.4° | 68.5° |
| C12 | C5 | C11 | H11 | 53.6° | 60.0° |
| C12 | C5 | C11 | H11A | 66.4° | 180.0° |
| C12 | C5 | C11 | H11B | 173.6° | 60.0° |
| C5 | C12 | H12 | H12A | 120.0° | 120.0° |
| C5 | C12 | H12 | H12B | 120.0° | 120.0° |
| C5 | C12 | H12A | H12B | 119.9° | 120.0° |
| C6 | C13 | C16 | H13 | 180.0° | 180.0° |
| C13 | C6 | C14 | C17 | 0.9° | 0.3° |
| C6 | C13 | C16 | C19 | 0.2° | 0.0° |
| C13 | C6 | C14 | H14 | 179.1° | 179.7° |
| C6 | C13 | C16 | H16 | 179.8° | 179.9° |
| C14 | C6 | C13 | C16 | 0.4° | 0.2° |
| C6 | C14 | C17 | H14 | 180.0° | 179.9° |
| C6 | C14 | C17 | C19 | 0.7° | 0.1° |
| C14 | C6 | C13 | H13 | 179.6° | 179.7° |
| C6 | C14 | C17 | H17 | 179.2° | 180.0° |
| C7 | C15 | C18 | H15 | 180.0° | 179.9° |
| C7 | C15 | C18 | C21 | 0.2° | 0.1° |
| C7 | C15 | C18 | H18 | 179.8° | 180.0° |
| C13 | C16 | C19 | H16 | 180.0° | 179.9° |
| C13 | C16 | C19 | C17 | 0.4° | 0.2° |
| C13 | C16 | C19 | H19 | 179.6° | 180.0° |
| C14 | C17 | C19 | C16 | 0.1° | 0.2° |
| C14 | C17 | C19 | H17 | 180.0° | 179.9° |
| C14 | C17 | C19 | H19 | 179.9° | 180.0° |
| C15 | C18 | C21 | H18 | 180.0° | 179.9° |
| C15 | C18 | C21 | C20 | 1.5° | 0.0° |
| C15 | C18 | C21 | H21 | 178.5° | 180.0° |
| C16 | C19 | C17 | H19 | 180.0° | 179.8° |
| C19 | C16 | C13 | H13 | 179.8° | 180.0° |
| C16 | C19 | C17 | H17 | 179.9° | 179.7° |
| C19 | C17 | C14 | H14 | 179.3° | 179.9° |
| C17 | C19 | C16 | H16 | 179.6° | 179.9° |
| C18 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C18 | C15 | H15 | 179.8° | 180.0° |
| C18 | C21 | C20 | H20 | 177.4° | 180.0° |
| C20 | C21 | C18 | H18 | 178.5° | 179.9° |
| H2 | C2 | C3 | H3 | 177.4° | 174.0° |
| H2 | C2 | C3 | H3A | 62.6° | 66.0° |
| H2A | C2 | C3 | H3 | 57.4° | 54.0° |
| H2A | C2 | C3 | H3A | 177.4° | 174.0° |
| H4 | C4 | C9 | H9 | 60.6° | 172.5° |
| H4 | C4 | C9 | H9A | 59.4° | 52.4° |
| H4 | C4 | C9 | H9B | 179.4° | 67.6° |
| H4 | C4 | C10 | H10 | 60.4° | 59.3° |
| H4 | C4 | C10 | H10A | 179.6° | 60.7° |
| H4 | C4 | C10 | H10B | 59.6° | 179.3° |
| H5 | C5 | C11 | H11 | 61.5° | 60.0° |
| H5 | C5 | C11 | H11A | 178.5° | 60.0° |
| H5 | C5 | C11 | H11B | 58.5° | 179.9° |
| H5 | C5 | C12 | H12 | 62.1° | 51.6° |
| H5 | C5 | C12 | H12A | 57.9° | 68.4° |
| H5 | C5 | C12 | H12B | 177.9° | 171.5° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 119.9° |
| H11 | C11 | H11A | H11B | 119.9° | 119.9° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
| H13 | C13 | C16 | H16 | 0.2° | 0.1° |
| H14 | C14 | C17 | H17 | 0.8° | 0.0° |
| H15 | C15 | C18 | H18 | 0.2° | 0.1° |
| H16 | C16 | C19 | H19 | 0.4° | 0.0° |
| H17 | C17 | C19 | H19 | 0.1° | 0.1° |
| H18 | C18 | C21 | H21 | 1.5° | 0.1° |
| H20 | C20 | C21 | H21 | 2.6° | 0.0° |
