I2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N24 | C23 | doub | 1.32Å | 1.32Å | Aromatic |
| N24 | C25 | sing | 1.32Å | 1.32Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| CL01 | C02 | sing | 1.74Å | 1.79Å | |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| O26 | C18 | doub | 1.21Å | 1.18Å | |
| C18 | N06 | sing | 1.35Å | 1.46Å | |
| C02 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| N06 | C05 | sing | 1.46Å | 1.45Å | |
| N06 | C07 | sing | 1.40Å | 1.45Å | |
| C04 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C17 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.53Å | |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.35Å | 1.31Å | Aromatic |
| C15 | N14 | doub | 1.31Å | 1.34Å | Aromatic |
| N13 | N14 | sing | 1.40Å | 1.37Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| N13 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | N24 | C25 | 121.5° | 121.7° |
| N24 | C23 | C22 | 121.2° | 120.8° |
| N24 | C23 | H14 | 119.4° | 119.6° |
| N24 | C25 | C20 | 120.5° | 120.8° |
| N24 | C25 | H15 | 119.8° | 119.6° |
| C23 | C22 | C21 | 118.7° | 119.2° |
| C23 | C22 | H13 | 120.7° | 120.4° |
| C22 | C23 | H14 | 119.4° | 119.6° |
| C25 | C20 | C21 | 119.6° | 119.2° |
| C25 | C20 | C19 | 120.1° | 120.4° |
| C20 | C25 | H15 | 119.8° | 119.6° |
| C22 | C21 | C20 | 118.4° | 118.4° |
| C22 | C21 | H12 | 120.8° | 120.8° |
| C21 | C22 | H13 | 120.6° | 120.4° |
| C21 | C20 | C19 | 120.2° | 120.4° |
| C20 | C21 | H12 | 120.8° | 120.8° |
| C20 | C19 | C18 | 110.4° | 109.5° |
| C20 | C19 | H10 | 109.2° | 109.4° |
| C20 | C19 | H11 | 109.2° | 109.4° |
| CL01 | C02 | C29 | 118.2° | 120.0° |
| CL01 | C02 | C03 | 121.6° | 119.9° |
| C19 | C18 | O26 | 118.8° | 120.0° |
| C19 | C18 | N06 | 121.9° | 120.0° |
| C18 | C19 | H10 | 109.2° | 109.5° |
| C18 | C19 | H11 | 109.2° | 109.5° |
| O26 | C18 | N06 | 119.3° | 120.0° |
| C18 | N06 | C05 | 119.2° | 120.0° |
| C18 | N06 | C07 | 124.7° | 120.0° |
| C29 | C02 | C03 | 120.2° | 120.0° |
| C02 | C29 | C28 | 120.2° | 120.0° |
| C02 | C29 | H18 | 119.9° | 120.0° |
| C02 | C03 | C04 | 118.9° | 120.0° |
| C02 | C03 | H1 | 120.5° | 120.1° |
| C29 | C28 | C27 | 119.7° | 120.0° |
| C29 | C28 | H17 | 120.2° | 120.0° |
| C28 | C29 | H18 | 119.9° | 120.0° |
| C03 | C04 | C27 | 120.4° | 120.0° |
| C03 | C04 | C05 | 121.5° | 120.0° |
| C04 | C03 | H1 | 120.5° | 120.0° |
| C28 | C27 | C04 | 120.5° | 120.0° |
| C28 | C27 | H16 | 119.7° | 119.9° |
| C27 | C28 | H17 | 120.1° | 120.0° |
| C05 | N06 | C07 | 116.1° | 120.0° |
| N06 | C05 | C04 | 109.7° | 109.5° |
| N06 | C05 | H2 | 109.4° | 109.5° |
| N06 | C05 | H3 | 109.4° | 109.5° |
| N06 | C07 | C17 | 120.6° | 119.9° |
| N06 | C07 | C08 | 119.4° | 120.0° |
| C27 | C04 | C05 | 118.1° | 120.0° |
| C04 | C27 | H16 | 119.7° | 120.0° |
| C04 | C05 | H2 | 109.4° | 109.5° |
| C04 | C05 | H3 | 109.4° | 109.5° |
| C07 | C17 | C16 | 119.5° | 120.1° |
| C17 | C07 | C08 | 120.0° | 120.0° |
| C07 | C17 | H9 | 120.2° | 120.0° |
| C17 | C16 | C10 | 120.5° | 119.9° |
| C17 | C16 | H8 | 119.7° | 120.1° |
| C16 | C17 | H9 | 120.2° | 119.9° |
| C07 | C08 | C09 | 120.7° | 120.1° |
| C07 | C08 | H4 | 119.6° | 119.9° |
| C16 | C10 | C09 | 120.1° | 119.9° |
| C16 | C10 | C11 | 119.4° | 120.0° |
| C10 | C16 | H8 | 119.7° | 120.0° |
| C08 | C09 | C10 | 119.1° | 119.9° |
| C09 | C08 | H4 | 119.7° | 120.0° |
| C08 | C09 | H5 | 120.5° | 120.1° |
| C09 | C10 | C11 | 120.5° | 120.0° |
| C10 | C09 | H5 | 120.4° | 120.0° |
| C10 | C11 | C12 | 126.4° | 126.2° |
| C10 | C11 | C15 | 125.8° | 126.2° |
| C12 | C11 | C15 | 107.8° | 107.5° |
| C11 | C12 | N13 | 107.4° | 107.6° |
| C11 | C12 | H6 | 126.3° | 126.2° |
| C11 | C15 | N14 | 107.0° | 108.1° |
| C11 | C15 | H7 | 126.5° | 125.9° |
| C12 | N13 | N14 | 110.2° | 108.2° |
| N13 | C12 | H6 | 126.3° | 126.2° |
| C12 | N13 | H19 | 124.9° | 125.9° |
| C15 | N14 | N13 | 107.6° | 108.5° |
| N14 | C15 | H7 | 126.5° | 126.0° |
| N14 | N13 | H19 | 124.9° | 125.9° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | C23 | C22 | H14 | 180.0° | 180.0° |
| C23 | N24 | C25 | C20 | 0.2° | 0.6° |
| N24 | C23 | C22 | C21 | 0.1° | 0.0° |
| N24 | C23 | C22 | H13 | 179.8° | 180.0° |
| C23 | N24 | C25 | H15 | 179.8° | 180.0° |
| C25 | N24 | C23 | C22 | 0.1° | 0.3° |
| N24 | C25 | C20 | H15 | 180.0° | 179.4° |
| N24 | C25 | C20 | C21 | 0.0° | 0.5° |
| N24 | C25 | C20 | C19 | 179.4° | 179.7° |
| C25 | N24 | C23 | H14 | 179.8° | 179.7° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H12 | 179.7° | 180.0° |
| C25 | C20 | C21 | C22 | 0.2° | 0.2° |
| C25 | C20 | C21 | C19 | 179.4° | 179.8° |
| C25 | C20 | C19 | C18 | 99.3° | 90.2° |
| C25 | C20 | C19 | H10 | 140.6° | 149.7° |
| C25 | C20 | C19 | H11 | 20.9° | 29.8° |
| C25 | C20 | C21 | H12 | 179.8° | 179.7° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 179.6° | 180.0° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 80.1° | 90.0° |
| C21 | C20 | C19 | H10 | 40.0° | 30.0° |
| C21 | C20 | C19 | H11 | 159.7° | 150.0° |
| C20 | C21 | C22 | H13 | 179.7° | 180.0° |
| C21 | C20 | C25 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | H10 | 120.1° | 120.0° |
| C20 | C19 | C18 | H11 | 120.1° | 120.0° |
| C20 | C19 | C18 | O26 | 30.0° | 0.2° |
| C20 | C19 | C18 | N06 | 149.9° | 179.8° |
| C20 | C19 | H10 | H11 | 119.6° | 119.9° |
| C19 | C20 | C21 | H12 | 0.4° | 0.0° |
| C19 | C20 | C25 | H15 | 0.6° | 0.2° |
| CL01 | C02 | C29 | C03 | 179.1° | 179.7° |
| CL01 | C02 | C29 | C28 | 178.3° | 179.7° |
| CL01 | C02 | C03 | C04 | 178.7° | 179.7° |
| CL01 | C02 | C03 | H1 | 1.3° | 0.3° |
| CL01 | C02 | C29 | H18 | 1.7° | 0.3° |
| C19 | C18 | O26 | N06 | 179.9° | 180.0° |
| C19 | C18 | N06 | C05 | 179.7° | 6.9° |
| C19 | C18 | N06 | C07 | 0.4° | 173.1° |
| C18 | C19 | H10 | H11 | 119.6° | 120.1° |
| O26 | C18 | N06 | C05 | 0.2° | 173.1° |
| O26 | C18 | N06 | C07 | 179.7° | 6.9° |
| O26 | C18 | C19 | H10 | 150.1° | 120.2° |
| O26 | C18 | C19 | H11 | 90.1° | 119.8° |
| C18 | N06 | C05 | C07 | 179.9° | 180.0° |
| C18 | N06 | C05 | C04 | 79.6° | 92.1° |
| C18 | N06 | C07 | C17 | 66.5° | 172.1° |
| C18 | N06 | C07 | C08 | 116.1° | 7.6° |
| C18 | N06 | C05 | H2 | 40.4° | 27.9° |
| C18 | N06 | C05 | H3 | 160.3° | 147.9° |
| N06 | C18 | C19 | H10 | 29.8° | 59.8° |
| N06 | C18 | C19 | H11 | 90.0° | 60.2° |
| C02 | C29 | C28 | H18 | 180.0° | 180.0° |
| C29 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C29 | C28 | C27 | 0.9° | 0.1° |
| C29 | C02 | C03 | H1 | 179.6° | 180.0° |
| C02 | C29 | C28 | H17 | 179.1° | 180.0° |
| C03 | C02 | C29 | C28 | 0.9° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C27 | 0.0° | 0.0° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C03 | C02 | C29 | H18 | 179.1° | 180.0° |
| C29 | C28 | C27 | H17 | 180.0° | 180.0° |
| C29 | C28 | C27 | C04 | 0.5° | 0.1° |
| C29 | C28 | C27 | H16 | 179.5° | 180.0° |
| C03 | C04 | C27 | C28 | 0.1° | 0.0° |
| C03 | C04 | C05 | N06 | 11.8° | 78.3° |
| C03 | C04 | C27 | C05 | 180.0° | 180.0° |
| C03 | C04 | C05 | H2 | 131.8° | 161.7° |
| C03 | C04 | C05 | H3 | 108.2° | 41.7° |
| C03 | C04 | C27 | H16 | 179.9° | 180.0° |
| C28 | C27 | C04 | H16 | 180.0° | 180.0° |
| C28 | C27 | C04 | C05 | 179.9° | 180.0° |
| C27 | C28 | C29 | H18 | 179.1° | 180.0° |
| N06 | C05 | C04 | C27 | 168.3° | 101.7° |
| N06 | C05 | C04 | H2 | 120.0° | 120.0° |
| N06 | C05 | C04 | H3 | 120.0° | 120.0° |
| C05 | N06 | C07 | C17 | 113.4° | 7.9° |
| C05 | N06 | C07 | C08 | 64.0° | 172.4° |
| N06 | C05 | H2 | H3 | 119.9° | 120.0° |
| C07 | N06 | C05 | C04 | 100.3° | 87.9° |
| N06 | C07 | C17 | C08 | 177.4° | 179.7° |
| N06 | C07 | C17 | C16 | 178.9° | 179.8° |
| N06 | C07 | C08 | C09 | 178.7° | 179.7° |
| C07 | N06 | C05 | H2 | 139.7° | 152.1° |
| C07 | N06 | C05 | H3 | 19.7° | 32.1° |
| N06 | C07 | C08 | H4 | 1.3° | 0.3° |
| N06 | C07 | C17 | H9 | 1.1° | 0.2° |
| C27 | C04 | C03 | H1 | 180.0° | 180.0° |
| C27 | C04 | C05 | H2 | 48.2° | 18.3° |
| C27 | C04 | C05 | H3 | 71.7° | 138.3° |
| C04 | C27 | C28 | H17 | 179.5° | 180.0° |
| C05 | C04 | C03 | H1 | 0.0° | 0.0° |
| C04 | C05 | H2 | H3 | 119.9° | 120.0° |
| C05 | C04 | C27 | H16 | 0.1° | 0.0° |
| C07 | C17 | C16 | H9 | 180.0° | 180.0° |
| C07 | C17 | C16 | C10 | 1.2° | 0.0° |
| C17 | C07 | C08 | C09 | 1.3° | 0.0° |
| C17 | C07 | C08 | H4 | 178.7° | 180.0° |
| C07 | C17 | C16 | H8 | 178.7° | 180.0° |
| C16 | C17 | C07 | C08 | 1.5° | 0.0° |
| C17 | C16 | C10 | H8 | 180.0° | 179.9° |
| C17 | C16 | C10 | C09 | 0.7° | 0.0° |
| C17 | C16 | C10 | C11 | 179.2° | 180.0° |
| C07 | C08 | C09 | H4 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.8° | 0.0° |
| C07 | C08 | C09 | H5 | 179.2° | 179.9° |
| C08 | C07 | C17 | H9 | 178.5° | 179.9° |
| C16 | C10 | C09 | C08 | 0.5° | 0.0° |
| C16 | C10 | C09 | C11 | 178.5° | 180.0° |
| C16 | C10 | C11 | C12 | 35.4° | 0.0° |
| C16 | C10 | C11 | C15 | 142.6° | 179.7° |
| C16 | C10 | C09 | H5 | 179.5° | 179.9° |
| C10 | C16 | C17 | H9 | 178.8° | 179.9° |
| C08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 179.0° | 180.0° |
| C09 | C10 | C11 | C12 | 146.1° | 180.0° |
| C09 | C10 | C11 | C15 | 35.9° | 0.3° |
| C10 | C09 | C08 | H4 | 179.3° | 180.0° |
| C09 | C10 | C16 | H8 | 179.3° | 180.0° |
| C10 | C11 | C12 | C15 | 178.3° | 179.8° |
| C10 | C11 | C12 | N13 | 178.8° | 180.0° |
| C10 | C11 | C15 | N14 | 178.8° | 180.0° |
| C11 | C10 | C09 | H5 | 1.0° | 0.1° |
| C10 | C11 | C12 | H6 | 1.2° | 0.1° |
| C10 | C11 | C15 | H7 | 1.2° | 0.0° |
| C11 | C10 | C16 | H8 | 0.7° | 0.0° |
| C11 | C12 | N13 | H6 | 180.0° | 179.9° |
| C12 | C11 | C15 | N14 | 0.5° | 0.2° |
| C11 | C12 | N13 | N14 | 0.4° | 0.2° |
| C12 | C11 | C15 | H7 | 179.5° | 179.7° |
| C11 | C12 | N13 | H19 | 179.6° | 179.9° |
| C15 | C11 | C12 | N13 | 0.6° | 0.2° |
| C11 | C15 | N14 | H7 | 180.0° | 179.9° |
| C11 | C15 | N14 | N13 | 0.3° | 0.1° |
| C15 | C11 | C12 | H6 | 179.4° | 179.8° |
| C12 | N13 | N14 | C15 | 0.1° | 0.1° |
| C12 | N13 | N14 | H19 | 180.0° | 179.9° |
| C15 | N14 | N13 | H19 | 179.9° | 179.9° |
| N14 | N13 | C12 | H6 | 179.6° | 179.9° |
| N13 | N14 | C15 | H7 | 179.7° | 179.8° |
| H4 | C08 | C09 | H5 | 0.8° | 0.0° |
| H6 | C12 | N13 | H19 | 0.4° | 0.0° |
| H8 | C16 | C17 | H9 | 1.3° | 0.0° |
| H12 | C21 | C22 | H13 | 0.3° | 0.0° |
| H13 | C22 | C23 | H14 | 0.1° | 0.0° |
| H16 | C27 | C28 | H17 | 0.5° | 0.0° |
| H17 | C28 | C29 | H18 | 0.9° | 0.0° |
