087
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| CL1 | C21 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
| CL2 | C4 | sing | 1.74Å | 1.72Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| CL3 | C3 | sing | 1.74Å | 1.76Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.47Å | 1.47Å | |
| N10 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| N10 | C11 | sing | 1.47Å | 1.47Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C16 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N14 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C17 | N14 | sing | 1.39Å | 1.39Å | |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N22 | C17 | doub | 1.32Å | 1.31Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.48Å | 1.49Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | N22 | sing | 1.32Å | 1.32Å | Aromatic |
| C24 | O25 | doub | 1.21Å | 1.22Å | |
| C24 | N26 | sing | 1.35Å | 1.35Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| N26 | HN2A | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 127.1° | 125.6° |
| C1 | C2 | N6 | 123.1° | 125.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| CL1 | C21 | C20 | 122.1° | 119.5° |
| CL1 | C21 | N22 | 116.1° | 119.5° |
| C3 | C2 | N6 | 109.8° | 108.9° |
| C2 | C3 | C4 | 106.3° | 107.9° |
| C2 | C3 | CL3 | 128.5° | 126.0° |
| C2 | N6 | C5 | 109.1° | 108.7° |
| C2 | N6 | HN6 | 125.4° | 125.7° |
| CL2 | C4 | C3 | 122.1° | 126.4° |
| CL2 | C4 | C5 | 129.1° | 126.5° |
| C4 | C3 | CL3 | 125.2° | 126.1° |
| C3 | C4 | C5 | 108.8° | 107.1° |
| C4 | C5 | N6 | 106.0° | 107.5° |
| C4 | C5 | C8 | 131.2° | 126.2° |
| N6 | C5 | C8 | 122.7° | 126.3° |
| C5 | N6 | HN6 | 125.4° | 125.6° |
| C5 | C8 | N10 | 121.4° | 120.0° |
| C5 | C8 | O9 | 117.9° | 120.0° |
| N10 | C8 | O9 | 120.7° | 120.0° |
| C8 | N10 | C11 | 121.2° | 120.0° |
| C8 | N10 | HN10 | 119.4° | 120.0° |
| C11 | N10 | HN10 | 119.4° | 120.0° |
| N10 | C11 | C12 | 109.1° | 109.5° |
| N10 | C11 | C16 | 106.4° | 109.5° |
| N10 | C11 | H11 | 112.3° | 109.5° |
| C12 | C11 | C16 | 111.2° | 109.2° |
| C12 | C11 | H11 | 107.7° | 109.5° |
| C11 | C12 | C13 | 111.2° | 109.3° |
| C11 | C12 | H12 | 108.9° | 109.5° |
| C11 | C12 | H12A | 108.9° | 109.5° |
| C16 | C11 | H11 | 110.2° | 109.5° |
| C11 | C16 | C15 | 111.5° | 109.3° |
| C11 | C16 | H16 | 108.8° | 109.5° |
| C11 | C16 | H16A | 108.8° | 109.5° |
| C13 | C12 | H12 | 108.9° | 109.5° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| C12 | C13 | N14 | 108.8° | 109.5° |
| C12 | C13 | H13 | 109.7° | 109.5° |
| C12 | C13 | H13A | 109.7° | 109.5° |
| H12 | C12 | H12A | 110.0° | 109.5° |
| N14 | C13 | H13 | 109.7° | 109.5° |
| N14 | C13 | H13A | 109.7° | 109.4° |
| C13 | N14 | C17 | 117.8° | 111.0° |
| C13 | N14 | C15 | 114.4° | 111.2° |
| H13 | C13 | H13A | 109.2° | 109.4° |
| C17 | N14 | C15 | 115.4° | 111.0° |
| N14 | C17 | N22 | 117.5° | 119.6° |
| N14 | C17 | C18 | 121.9° | 119.7° |
| N14 | C15 | C16 | 106.1° | 109.6° |
| N14 | C15 | H15 | 110.6° | 109.5° |
| N14 | C15 | H15A | 110.6° | 109.5° |
| C16 | C15 | H15 | 110.6° | 109.4° |
| C16 | C15 | H15A | 110.6° | 109.5° |
| C15 | C16 | H16 | 108.8° | 109.4° |
| C15 | C16 | H16A | 108.8° | 109.6° |
| H15 | C15 | H15A | 108.3° | 109.5° |
| H16 | C16 | H16A | 110.1° | 109.6° |
| N22 | C17 | C18 | 120.5° | 120.7° |
| C17 | N22 | C21 | 121.7° | 121.9° |
| C17 | C18 | C19 | 119.7° | 119.0° |
| C17 | C18 | H18 | 120.1° | 120.5° |
| C19 | C18 | H18 | 120.1° | 120.4° |
| C18 | C19 | C20 | 117.4° | 118.2° |
| C18 | C19 | C24 | 120.7° | 120.9° |
| C20 | C19 | C24 | 121.9° | 120.9° |
| C19 | C20 | C21 | 118.8° | 119.2° |
| C19 | C20 | H20 | 120.6° | 120.4° |
| C19 | C24 | O25 | 120.5° | 120.0° |
| C19 | C24 | N26 | 120.9° | 120.0° |
| C21 | C20 | H20 | 120.6° | 120.4° |
| C20 | C21 | N22 | 121.9° | 121.0° |
| O25 | C24 | N26 | 118.6° | 120.0° |
| C24 | N26 | HN26 | 120.0° | 120.0° |
| C24 | N26 | HN2A | 120.0° | 120.0° |
| HN26 | N26 | HN2A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | N6 | 178.5° | 179.8° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | C3 | CL3 | 1.5° | 0.1° |
| C1 | C2 | N6 | C5 | 179.8° | 179.9° |
| C1 | C2 | N6 | HN6 | 0.2° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 90.9° | 90.0° |
| H1 | C1 | C2 | N6 | 90.8° | 90.3° |
| H1A | C1 | C2 | C3 | 149.1° | 150.0° |
| H1A | C1 | C2 | N6 | 29.2° | 29.8° |
| H1B | C1 | C2 | C3 | 29.1° | 30.0° |
| H1B | C1 | C2 | N6 | 149.2° | 149.8° |
| CL1 | C21 | N22 | C17 | 179.4° | 179.7° |
| CL1 | C21 | C20 | C19 | 179.8° | 180.0° |
| CL1 | C21 | C20 | N22 | 180.0° | 179.8° |
| CL1 | C21 | C20 | H20 | 0.2° | 0.0° |
| C2 | C3 | C4 | CL2 | 178.9° | 180.0° |
| C2 | C3 | C4 | CL3 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | N6 | C5 | 1.2° | 0.3° |
| C3 | C2 | N6 | HN6 | 178.8° | 179.8° |
| N6 | C2 | C3 | C4 | 0.4° | 0.2° |
| N6 | C2 | C3 | CL3 | 180.0° | 179.7° |
| C2 | N6 | C5 | C4 | 1.4° | 0.4° |
| C2 | N6 | C5 | HN6 | 180.0° | 179.9° |
| C2 | N6 | C5 | C8 | 179.1° | 179.8° |
| CL2 | C4 | C3 | C5 | 178.4° | 179.9° |
| CL2 | C4 | C3 | CL3 | 0.7° | 0.1° |
| CL2 | C4 | C5 | N6 | 179.4° | 179.8° |
| CL2 | C4 | C5 | C8 | 3.3° | 0.0° |
| C3 | C4 | C5 | N6 | 1.2° | 0.3° |
| C3 | C4 | C5 | C8 | 178.5° | 180.0° |
| CL3 | C3 | C4 | C5 | 179.1° | 180.0° |
| C4 | C5 | N6 | C8 | 177.6° | 179.8° |
| C4 | C5 | C8 | N10 | 0.3° | 180.0° |
| C4 | C5 | C8 | O9 | 177.7° | 0.0° |
| C4 | C5 | N6 | HN6 | 178.6° | 179.7° |
| N6 | C5 | C8 | N10 | 177.3° | 0.3° |
| N6 | C5 | C8 | O9 | 0.8° | 179.7° |
| C5 | C8 | N10 | O9 | 178.0° | 180.0° |
| C5 | C8 | N10 | C11 | 177.7° | 180.0° |
| C5 | C8 | N10 | HN10 | 2.3° | 0.1° |
| C8 | C5 | N6 | HN6 | 0.9° | 0.1° |
| C8 | N10 | C11 | HN10 | 180.0° | 179.9° |
| C8 | N10 | C11 | C12 | 164.5° | 155.1° |
| C8 | N10 | C11 | C16 | 75.5° | 85.2° |
| C8 | N10 | C11 | H11 | 45.2° | 35.0° |
| O9 | C8 | N10 | C11 | 0.3° | 0.0° |
| O9 | C8 | N10 | HN10 | 179.7° | 180.0° |
| N10 | C11 | C12 | C16 | 117.0° | 120.0° |
| N10 | C11 | C12 | H11 | 122.1° | 120.1° |
| N10 | C11 | C16 | H11 | 122.1° | 120.1° |
| N10 | C11 | C12 | C13 | 167.2° | 177.5° |
| N10 | C11 | C12 | H12 | 72.8° | 62.5° |
| N10 | C11 | C12 | H12A | 47.2° | 57.6° |
| N10 | C11 | C16 | C15 | 172.2° | 177.5° |
| N10 | C11 | C16 | H16 | 52.2° | 57.6° |
| N10 | C11 | C16 | H16A | 67.8° | 62.5° |
| HN10 | N10 | C11 | C12 | 15.5° | 24.9° |
| HN10 | N10 | C11 | C16 | 104.5° | 94.9° |
| HN10 | N10 | C11 | H11 | 134.8° | 144.9° |
| C12 | C11 | C16 | H11 | 119.3° | 119.9° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 119.9° |
| C11 | C12 | H12 | H12A | 119.3° | 120.1° |
| C11 | C12 | C13 | N14 | 52.8° | 59.2° |
| C11 | C12 | C13 | H13 | 67.1° | 60.9° |
| C11 | C12 | C13 | H13A | 172.9° | 179.2° |
| C12 | C11 | C16 | C15 | 53.6° | 57.5° |
| C12 | C11 | C16 | H16 | 66.4° | 62.3° |
| C12 | C11 | C16 | H16A | 173.6° | 177.5° |
| C16 | C11 | C12 | C13 | 50.2° | 57.6° |
| C16 | C11 | C12 | H12 | 170.2° | 177.5° |
| C16 | C11 | C12 | H12A | 69.8° | 62.3° |
| C11 | C16 | C15 | N14 | 58.1° | 59.1° |
| C11 | C16 | C15 | H16 | 120.0° | 119.9° |
| C11 | C16 | C15 | H16A | 120.0° | 120.0° |
| C11 | C16 | C15 | H15 | 61.9° | 60.9° |
| C11 | C16 | C15 | H15A | 178.2° | 179.1° |
| C11 | C16 | H16 | H16A | 119.2° | 120.1° |
| H11 | C11 | C12 | C13 | 70.6° | 62.4° |
| H11 | C11 | C12 | H12 | 49.4° | 57.6° |
| H11 | C11 | C12 | H12A | 169.4° | 177.7° |
| H11 | C11 | C16 | C15 | 65.7° | 62.4° |
| H11 | C11 | C16 | H16 | 174.3° | 177.7° |
| H11 | C11 | C16 | H16A | 54.3° | 57.6° |
| C13 | C12 | H12 | H12A | 119.3° | 120.1° |
| C12 | C13 | N14 | H13 | 120.0° | 120.1° |
| C12 | C13 | N14 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 120.3° | 119.9° |
| C12 | C13 | N14 | C17 | 156.6° | 174.2° |
| C12 | C13 | N14 | C15 | 62.9° | 61.8° |
| H12 | C12 | C13 | N14 | 172.9° | 179.2° |
| H12 | C12 | C13 | H13 | 52.9° | 59.1° |
| H12 | C12 | C13 | H13A | 67.1° | 60.8° |
| H12A | C12 | C13 | N14 | 67.1° | 60.7° |
| H12A | C12 | C13 | H13 | 172.9° | 179.2° |
| H12A | C12 | C13 | H13A | 52.9° | 59.3° |
| N14 | C13 | H13 | H13A | 120.3° | 119.9° |
| C13 | N14 | C17 | C15 | 140.2° | 124.2° |
| C13 | N14 | C15 | C16 | 64.7° | 61.7° |
| C13 | N14 | C15 | H15 | 55.3° | 58.2° |
| C13 | N14 | C15 | H15A | 175.3° | 178.2° |
| C13 | N14 | C17 | N22 | 52.3° | 0.2° |
| C13 | N14 | C17 | C18 | 129.4° | 180.0° |
| H13 | C13 | N14 | C17 | 83.4° | 65.7° |
| H13 | C13 | N14 | C15 | 57.1° | 58.3° |
| H13A | C13 | N14 | C17 | 36.6° | 54.2° |
| H13A | C13 | N14 | C15 | 177.1° | 178.2° |
| C17 | N14 | C15 | C16 | 153.8° | 174.2° |
| C17 | N14 | C15 | H15 | 86.2° | 65.8° |
| C17 | N14 | C15 | H15A | 33.8° | 54.2° |
| N14 | C17 | N22 | C18 | 178.3° | 179.8° |
| N14 | C17 | C18 | C19 | 179.4° | 180.0° |
| N14 | C17 | C18 | H18 | 0.6° | 0.0° |
| N14 | C17 | N22 | C21 | 179.4° | 179.7° |
| N14 | C15 | C16 | H15 | 120.0° | 120.0° |
| N14 | C15 | C16 | H15A | 120.0° | 120.1° |
| N14 | C15 | H15 | H15A | 121.4° | 120.0° |
| N14 | C15 | C16 | H16 | 61.9° | 60.8° |
| N14 | C15 | C16 | H16A | 178.1° | 179.0° |
| C15 | N14 | C17 | N22 | 167.5° | 124.0° |
| C15 | N14 | C17 | C18 | 10.8° | 55.8° |
| C16 | C15 | H15 | H15A | 121.3° | 120.0° |
| C15 | C16 | H16 | H16A | 119.2° | 120.1° |
| H15 | C15 | C16 | H16 | 178.1° | 179.2° |
| H15 | C15 | C16 | H16A | 58.1° | 59.0° |
| H15A | C15 | C16 | H16 | 58.1° | 59.2° |
| H15A | C15 | C16 | H16A | 61.9° | 60.9° |
| N22 | C17 | C18 | C19 | 1.2° | 0.2° |
| N22 | C17 | C18 | H18 | 178.8° | 179.8° |
| C17 | N22 | C21 | C20 | 0.6° | 0.5° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.1° |
| C17 | C18 | C19 | C24 | 178.9° | 180.0° |
| C18 | C17 | N22 | C21 | 1.1° | 0.5° |
| C18 | C19 | C20 | C24 | 179.7° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| C18 | C19 | C24 | O25 | 38.7° | 0.1° |
| C18 | C19 | C24 | N26 | 141.2° | 180.0° |
| H18 | C18 | C19 | C20 | 179.2° | 180.0° |
| H18 | C18 | C19 | C24 | 1.1° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | N22 | 0.2° | 0.2° |
| C20 | C19 | C24 | O25 | 141.7° | 180.0° |
| C20 | C19 | C24 | N26 | 38.5° | 0.1° |
| C24 | C19 | C20 | C21 | 179.3° | 180.0° |
| C24 | C19 | C20 | H20 | 0.7° | 0.1° |
| C19 | C24 | O25 | N26 | 179.9° | 180.0° |
| C19 | C24 | N26 | HN26 | 179.9° | 0.0° |
| C19 | C24 | N26 | HN2A | 0.1° | 180.0° |
| H20 | C20 | C21 | N22 | 179.8° | 179.7° |
| O25 | C24 | N26 | HN26 | 0.0° | 179.9° |
| O25 | C24 | N26 | HN2A | 180.0° | 0.0° |
| C24 | N26 | HN26 | HN2A | 180.0° | 179.9° |
