3BJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N11 | sing | 1.47Å | 1.46Å | |
| C10 | C8 | sing | 1.51Å | 1.54Å | |
| N11 | C12 | sing | 1.38Å | 1.33Å | |
| C12 | N13 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N17 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.36Å | Aromatic |
| N13 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| N17 | C16 | doub | 1.33Å | 1.35Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | N18 | sing | 1.47Å | 1.47Å | |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| N7 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C22 | O21 | sing | 1.43Å | 1.42Å | |
| N9 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | N18 | sing | 1.38Å | 1.38Å | |
| C14 | N15 | doub | 1.33Å | 1.33Å | Aromatic |
| O21 | C20 | sing | 1.43Å | 1.42Å | |
| C16 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | N24 | sing | 1.38Å | 1.33Å | |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| N24 | C25 | sing | 1.40Å | 1.35Å | |
| C25 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C28 | CL1 | sing | 1.74Å | 1.79Å | |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | CL2 | sing | 1.74Å | 1.80Å | |
| C3 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | C8 | 101.6° | 109.5° |
| C10 | N11 | C12 | 121.7° | 120.0° |
| N11 | C10 | H8 | 111.4° | 109.4° |
| N11 | C10 | H9 | 111.4° | 109.5° |
| C10 | N11 | H20 | 106.3° | 120.0° |
| C10 | C8 | N7 | 128.7° | 124.9° |
| C10 | C8 | N9 | 126.1° | 125.0° |
| C8 | C10 | H8 | 111.4° | 109.5° |
| C8 | C10 | H9 | 111.4° | 109.5° |
| N11 | C12 | N13 | 117.9° | 120.0° |
| N11 | C12 | N17 | 122.2° | 120.0° |
| C12 | N11 | H20 | 106.3° | 120.0° |
| N13 | C12 | N17 | 119.9° | 120.0° |
| C12 | N13 | C14 | 121.6° | 120.0° |
| C12 | N17 | C16 | 118.0° | 120.0° |
| N7 | C8 | N9 | 105.2° | 110.1° |
| C8 | N7 | C1 | 110.4° | 107.3° |
| C8 | N7 | H5 | 124.8° | 126.3° |
| C8 | N9 | C2 | 111.4° | 109.7° |
| N13 | C14 | N18 | 118.1° | 120.0° |
| N13 | C14 | N15 | 119.4° | 120.0° |
| N17 | C16 | N15 | 122.2° | 120.0° |
| N17 | C16 | N24 | 121.6° | 120.0° |
| C27 | C26 | C25 | 119.2° | 119.9° |
| C26 | C27 | C28 | 119.8° | 120.1° |
| C27 | C26 | H16 | 120.4° | 120.1° |
| C26 | C27 | H17 | 120.1° | 119.9° |
| C26 | C25 | N24 | 121.4° | 120.0° |
| C26 | C25 | C30 | 120.2° | 119.9° |
| C25 | C26 | H16 | 120.4° | 120.0° |
| C22 | C23 | N18 | 113.4° | 109.2° |
| C23 | C22 | O21 | 108.6° | 109.3° |
| C23 | C22 | H12 | 109.7° | 109.5° |
| C23 | C22 | H13 | 109.7° | 109.5° |
| C22 | C23 | H14 | 108.5° | 109.5° |
| C22 | C23 | H15 | 108.5° | 109.5° |
| C23 | N18 | C14 | 114.5° | 111.0° |
| C23 | N18 | C19 | 128.6° | 110.8° |
| N18 | C23 | H14 | 108.5° | 109.5° |
| N18 | C23 | H15 | 108.5° | 109.5° |
| C27 | C28 | CL1 | 121.1° | 119.9° |
| C27 | C28 | C29 | 120.8° | 120.1° |
| C28 | C27 | H17 | 120.1° | 120.0° |
| N7 | C1 | C2 | 107.1° | 106.0° |
| N7 | C1 | C6 | 134.4° | 134.1° |
| C1 | N7 | H5 | 124.8° | 126.4° |
| C22 | O21 | C20 | 114.0° | 113.7° |
| O21 | C22 | H12 | 109.7° | 109.5° |
| O21 | C22 | H13 | 109.7° | 109.5° |
| N9 | C2 | C1 | 105.8° | 106.9° |
| N9 | C2 | C3 | 133.7° | 133.6° |
| N18 | C14 | N15 | 122.5° | 120.0° |
| C14 | N18 | C19 | 116.9° | 111.0° |
| C14 | N15 | C16 | 118.8° | 120.0° |
| O21 | C20 | C19 | 111.8° | 109.3° |
| O21 | C20 | H10 | 108.9° | 109.5° |
| O21 | C20 | H11 | 108.9° | 109.5° |
| N15 | C16 | N24 | 116.2° | 120.0° |
| C16 | N24 | C25 | 125.0° | 120.0° |
| C16 | N24 | H19 | 117.5° | 120.0° |
| N18 | C19 | C20 | 108.2° | 109.2° |
| N18 | C19 | H6 | 109.8° | 109.5° |
| N18 | C19 | H7 | 109.8° | 109.5° |
| N24 | C25 | C30 | 118.4° | 120.1° |
| C25 | N24 | H19 | 117.5° | 119.9° |
| C25 | C30 | C29 | 120.5° | 119.9° |
| C25 | C30 | CL2 | 120.6° | 120.1° |
| C2 | C1 | C6 | 118.4° | 119.9° |
| C1 | C2 | C3 | 120.5° | 119.4° |
| C1 | C6 | C5 | 120.0° | 119.7° |
| C1 | C6 | H4 | 120.0° | 120.2° |
| CL1 | C28 | C29 | 118.1° | 119.9° |
| C28 | C29 | C30 | 119.6° | 120.0° |
| C28 | C29 | H18 | 120.2° | 120.0° |
| C2 | C3 | C4 | 121.7° | 119.9° |
| C2 | C3 | H1 | 119.2° | 120.0° |
| C20 | C19 | H6 | 109.8° | 109.5° |
| C20 | C19 | H7 | 109.8° | 109.5° |
| C19 | C20 | H10 | 108.9° | 109.5° |
| C19 | C20 | H11 | 108.9° | 109.5° |
| C6 | C5 | C4 | 121.7° | 120.4° |
| C6 | C5 | H3 | 119.2° | 119.8° |
| C5 | C6 | H4 | 120.0° | 120.2° |
| C29 | C30 | CL2 | 118.9° | 120.0° |
| C30 | C29 | H18 | 120.2° | 120.0° |
| C3 | C4 | C5 | 117.7° | 120.7° |
| C4 | C3 | H1 | 119.2° | 120.1° |
| C3 | C4 | H2 | 121.2° | 119.6° |
| C5 | C4 | H2 | 121.2° | 119.7° |
| C4 | C5 | H3 | 119.1° | 119.8° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.6° |
| H14 | C23 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | C8 | H8 | 118.7° | 120.0° |
| N11 | C10 | C8 | H9 | 118.7° | 120.1° |
| C10 | N11 | C12 | H20 | 121.7° | 180.0° |
| C10 | N11 | C12 | N13 | 5.4° | 180.0° |
| C10 | N11 | C12 | N17 | 175.6° | 0.3° |
| N11 | C10 | C8 | N7 | 145.6° | 95.0° |
| N11 | C10 | C8 | N9 | 33.1° | 84.9° |
| N11 | C10 | H8 | H9 | 123.7° | 120.0° |
| C8 | C10 | N11 | C12 | 82.7° | 180.0° |
| C10 | C8 | N7 | N9 | 178.9° | 180.0° |
| C10 | C8 | N7 | C1 | 179.6° | 180.0° |
| C10 | C8 | N9 | C2 | 178.9° | 180.0° |
| C10 | C8 | N7 | H5 | 0.4° | 0.1° |
| C8 | C10 | H8 | H9 | 123.7° | 120.0° |
| C8 | C10 | N11 | H20 | 39.0° | 0.0° |
| N11 | C12 | N13 | N17 | 179.1° | 179.7° |
| N11 | C12 | N13 | C14 | 178.1° | 179.7° |
| N11 | C12 | N17 | C16 | 179.3° | 179.7° |
| C12 | N11 | C10 | H8 | 36.0° | 60.0° |
| C12 | N11 | C10 | H9 | 158.6° | 60.0° |
| N13 | C12 | N17 | C16 | 0.2° | 0.0° |
| C12 | N13 | C14 | N18 | 178.3° | 180.0° |
| C12 | N13 | C14 | N15 | 1.1° | 0.0° |
| N13 | C12 | N11 | H20 | 127.1° | 0.1° |
| N17 | C12 | N13 | C14 | 0.9° | 0.0° |
| C12 | N17 | C16 | N15 | 1.2° | 0.0° |
| C12 | N17 | C16 | N24 | 177.8° | 180.0° |
| N17 | C12 | N11 | H20 | 53.9° | 179.7° |
| C8 | N7 | C1 | H5 | 180.0° | 180.0° |
| N7 | C8 | N9 | C2 | 0.1° | 0.0° |
| C8 | N7 | C1 | C2 | 1.1° | 0.0° |
| C8 | N7 | C1 | C6 | 179.8° | 179.7° |
| N7 | C8 | C10 | H8 | 26.9° | 145.0° |
| N7 | C8 | C10 | H9 | 95.7° | 25.0° |
| N9 | C8 | N7 | C1 | 0.7° | 0.0° |
| C8 | N9 | C2 | C1 | 0.8° | 0.0° |
| C8 | N9 | C2 | C3 | 179.8° | 179.7° |
| N9 | C8 | N7 | H5 | 179.3° | 180.0° |
| N9 | C8 | C10 | H8 | 151.8° | 35.0° |
| N9 | C8 | C10 | H9 | 85.6° | 155.0° |
| N13 | C14 | N18 | C23 | 2.3° | 180.0° |
| N13 | C14 | N18 | N15 | 179.4° | 180.0° |
| N13 | C14 | N15 | C16 | 0.1° | 0.0° |
| N13 | C14 | N18 | C19 | 178.5° | 56.4° |
| N17 | C16 | N15 | C14 | 1.1° | 0.0° |
| N17 | C16 | N15 | N24 | 179.1° | 180.0° |
| N17 | C16 | N24 | C25 | 14.8° | 5.9° |
| N17 | C16 | N24 | H19 | 165.2° | 174.1° |
| C27 | C26 | C25 | H16 | 180.0° | 179.9° |
| C26 | C27 | C28 | H17 | 180.0° | 180.0° |
| C27 | C26 | C25 | N24 | 176.5° | 179.7° |
| C27 | C26 | C25 | C30 | 0.3° | 0.0° |
| C26 | C27 | C28 | CL1 | 179.6° | 180.0° |
| C26 | C27 | C28 | C29 | 0.2° | 0.0° |
| C25 | C26 | C27 | C28 | 0.4° | 0.0° |
| C26 | C25 | N24 | C16 | 44.8° | 24.8° |
| C26 | C25 | N24 | C30 | 176.9° | 179.7° |
| C26 | C25 | C30 | C29 | 0.0° | 0.0° |
| C26 | C25 | C30 | CL2 | 179.2° | 180.0° |
| C25 | C26 | C27 | H17 | 179.6° | 180.0° |
| C26 | C25 | N24 | H19 | 135.2° | 155.2° |
| C22 | C23 | N18 | H14 | 120.6° | 119.9° |
| C22 | C23 | N18 | H15 | 120.6° | 119.9° |
| C23 | C22 | O21 | H12 | 119.9° | 119.9° |
| C23 | C22 | O21 | H13 | 119.9° | 120.0° |
| C22 | C23 | N18 | C14 | 175.2° | 177.6° |
| C23 | C22 | O21 | C20 | 62.2° | 58.7° |
| C22 | C23 | N18 | C19 | 3.8° | 58.6° |
| C23 | C22 | H12 | H13 | 120.4° | 120.2° |
| C22 | C23 | H14 | H15 | 118.2° | 120.1° |
| N18 | C23 | C22 | O21 | 24.4° | 56.8° |
| C23 | N18 | C14 | C19 | 179.2° | 123.6° |
| C23 | N18 | C14 | N15 | 177.1° | 0.0° |
| C23 | N18 | C19 | C20 | 0.8° | 58.7° |
| C23 | N18 | C19 | H6 | 120.6° | 61.3° |
| C23 | N18 | C19 | H7 | 119.0° | 178.6° |
| N18 | C23 | C22 | H12 | 144.2° | 176.8° |
| N18 | C23 | C22 | H13 | 95.5° | 63.1° |
| N18 | C23 | H14 | H15 | 118.2° | 120.1° |
| C27 | C28 | CL1 | C29 | 179.4° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C28 | C27 | C26 | H16 | 179.6° | 180.0° |
| C27 | C28 | C29 | H18 | 179.9° | 180.0° |
| N7 | C1 | C2 | N9 | 1.2° | 0.0° |
| N7 | C1 | C2 | C6 | 179.3° | 179.8° |
| N7 | C1 | C2 | C3 | 179.7° | 179.8° |
| N7 | C1 | C6 | C5 | 178.5° | 179.7° |
| N7 | C1 | C6 | H4 | 1.5° | 0.2° |
| C22 | O21 | C20 | C19 | 70.1° | 58.7° |
| C22 | O21 | C20 | H10 | 169.6° | 61.3° |
| C22 | O21 | C20 | H11 | 50.3° | 178.6° |
| O21 | C22 | H12 | H13 | 120.4° | 120.1° |
| O21 | C22 | C23 | H14 | 144.9° | 176.8° |
| O21 | C22 | C23 | H15 | 96.2° | 63.0° |
| N9 | C2 | C1 | C3 | 179.2° | 179.7° |
| N9 | C2 | C1 | C6 | 179.6° | 179.8° |
| N9 | C2 | C3 | C4 | 179.9° | 179.6° |
| N9 | C2 | C3 | H1 | 0.1° | 0.3° |
| N18 | C14 | N15 | C16 | 179.3° | 180.0° |
| C14 | N18 | C19 | C20 | 179.9° | 177.6° |
| C14 | N18 | C19 | H6 | 60.3° | 62.5° |
| C14 | N18 | C19 | H7 | 60.1° | 57.7° |
| C14 | N18 | C23 | H14 | 64.2° | 57.7° |
| C14 | N18 | C23 | H15 | 54.7° | 62.5° |
| C14 | N15 | C16 | N24 | 178.0° | 180.0° |
| N15 | C14 | N18 | C19 | 2.1° | 123.7° |
| O21 | C20 | C19 | N18 | 34.4° | 56.9° |
| O21 | C20 | C19 | H10 | 120.4° | 119.9° |
| O21 | C20 | C19 | H11 | 120.4° | 120.0° |
| O21 | C20 | C19 | H6 | 154.1° | 63.1° |
| O21 | C20 | C19 | H7 | 85.4° | 176.8° |
| O21 | C20 | H10 | H11 | 118.9° | 120.1° |
| C20 | O21 | C22 | H12 | 177.9° | 178.6° |
| C20 | O21 | C22 | H13 | 57.7° | 61.3° |
| N15 | C16 | N24 | C25 | 164.3° | 174.1° |
| N15 | C16 | N24 | H19 | 15.7° | 5.8° |
| C16 | N24 | C25 | H19 | 180.0° | 180.0° |
| C16 | N24 | C25 | C30 | 138.3° | 154.9° |
| N18 | C19 | C20 | H6 | 119.8° | 119.9° |
| N18 | C19 | C20 | H7 | 119.8° | 120.0° |
| N18 | C19 | H6 | H7 | 120.6° | 120.1° |
| N18 | C19 | C20 | H10 | 154.7° | 63.0° |
| N18 | C19 | C20 | H11 | 86.0° | 176.8° |
| C19 | N18 | C23 | H14 | 116.8° | 178.6° |
| C19 | N18 | C23 | H15 | 124.4° | 61.3° |
| N24 | C25 | C30 | C29 | 176.9° | 179.7° |
| N24 | C25 | C30 | CL2 | 3.8° | 0.3° |
| N24 | C25 | C26 | H16 | 3.5° | 0.4° |
| C25 | C30 | C29 | C28 | 0.2° | 0.0° |
| C25 | C30 | C29 | CL2 | 179.3° | 180.0° |
| C30 | C25 | C26 | H16 | 179.7° | 180.0° |
| C25 | C30 | C29 | H18 | 179.8° | 180.0° |
| C30 | C25 | N24 | H19 | 41.7° | 25.2° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C1 | C2 | C3 | H1 | 178.8° | 180.0° |
| C2 | C1 | C6 | H4 | 179.5° | 179.9° |
| C2 | C1 | N7 | H5 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| C6 | C1 | N7 | H5 | 0.2° | 0.3° |
| CL1 | C28 | C29 | C30 | 179.3° | 180.0° |
| CL1 | C28 | C27 | H17 | 0.4° | 0.0° |
| CL1 | C28 | C29 | H18 | 0.7° | 0.0° |
| C28 | C29 | C30 | H18 | 180.0° | 180.0° |
| C28 | C29 | C30 | CL2 | 179.5° | 180.0° |
| C29 | C28 | C27 | H17 | 179.8° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | H2 | 179.0° | 180.0° |
| C20 | C19 | H6 | H7 | 120.6° | 120.1° |
| C19 | C20 | H10 | H11 | 118.9° | 120.1° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| CL2 | C30 | C29 | H18 | 0.6° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H1 | 179.0° | 180.0° |
| C4 | C5 | C6 | H4 | 179.3° | 179.9° |
| H1 | C3 | C4 | H2 | 1.0° | 0.0° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H3 | C5 | C6 | H4 | 0.7° | 0.1° |
| H6 | C19 | C20 | H10 | 85.5° | 177.0° |
| H6 | C19 | C20 | H11 | 33.8° | 56.9° |
| H7 | C19 | C20 | H10 | 34.9° | 56.9° |
| H7 | C19 | C20 | H11 | 154.2° | 63.2° |
| H8 | C10 | N11 | H20 | 157.7° | 120.0° |
| H9 | C10 | N11 | H20 | 79.7° | 120.1° |
| H12 | C22 | C23 | H14 | 95.2° | 63.3° |
| H12 | C22 | C23 | H15 | 23.6° | 56.9° |
| H13 | C22 | C23 | H14 | 25.1° | 56.8° |
| H13 | C22 | C23 | H15 | 143.9° | 177.0° |
| H16 | C26 | C27 | H17 | 0.4° | 0.1° |
