A1D8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.32Å | Aromatic |
| C14 | C12 | sing | 1.47Å | 1.42Å | Aromatic |
| C17 | N16 | sing | 1.46Å | 1.44Å | |
| N16 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.40Å | 1.46Å | |
| S19 | C20 | sing | 1.76Å | 1.71Å | Aromatic |
| S19 | C05 | sing | 1.76Å | 1.68Å | Aromatic |
| N07 | C18 | sing | 1.46Å | 1.44Å | |
| N07 | C06 | sing | 1.39Å | 1.43Å | |
| C20 | C21 | doub | 1.32Å | 1.44Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | N01 | sing | 1.33Å | 1.32Å | Aromatic |
| C21 | C04 | sing | 1.40Å | 1.48Å | Aromatic |
| C04 | N03 | doub | 1.35Å | 1.36Å | Aromatic |
| N01 | C02 | doub | 1.32Å | 1.32Å | Aromatic |
| N03 | C02 | sing | 1.31Å | 1.32Å | Aromatic |
| C02 | C22 | sing | 1.51Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | N16 | 107.8° | 110.0° |
| C15 | C14 | C12 | 107.0° | 107.0° |
| C15 | C14 | H3 | 126.5° | 126.5° |
| C14 | C15 | H4 | 126.1° | 125.0° |
| C15 | N16 | C17 | 124.5° | 125.1° |
| C15 | N16 | C11 | 110.7° | 109.9° |
| N16 | C15 | H4 | 126.1° | 125.1° |
| C14 | C12 | C11 | 105.8° | 106.0° |
| C14 | C12 | C13 | 134.8° | 133.9° |
| C12 | C14 | H3 | 126.5° | 126.4° |
| C17 | N16 | C11 | 124.8° | 125.0° |
| N16 | C17 | H5 | 109.5° | 109.5° |
| N16 | C17 | H6 | 109.4° | 109.5° |
| N16 | C17 | H7 | 109.5° | 109.4° |
| N16 | C11 | C12 | 108.7° | 107.1° |
| N16 | C11 | C10 | 132.2° | 133.4° |
| C11 | C12 | C13 | 119.3° | 120.0° |
| C12 | C11 | C10 | 119.2° | 119.5° |
| C12 | C13 | C08 | 122.1° | 119.6° |
| C12 | C13 | H2 | 119.0° | 120.2° |
| C11 | C10 | C09 | 121.2° | 120.0° |
| C11 | C10 | H1 | 119.4° | 119.9° |
| C13 | C08 | C09 | 117.7° | 120.2° |
| C13 | C08 | N07 | 120.6° | 119.9° |
| C08 | C13 | H2 | 118.9° | 120.2° |
| C10 | C09 | C08 | 120.5° | 120.6° |
| C09 | C10 | H1 | 119.4° | 120.0° |
| C10 | C09 | H16 | 119.7° | 119.7° |
| C09 | C08 | N07 | 121.8° | 119.9° |
| C08 | C09 | H16 | 119.8° | 119.7° |
| C08 | N07 | C18 | 119.0° | 120.0° |
| C08 | N07 | C06 | 121.6° | 119.9° |
| C20 | S19 | C05 | 95.8° | 91.5° |
| S19 | C20 | C21 | 110.4° | 110.8° |
| S19 | C20 | H11 | 124.8° | 124.6° |
| S19 | C05 | C06 | 131.3° | 131.7° |
| S19 | C05 | C04 | 110.4° | 109.5° |
| C18 | N07 | C06 | 115.6° | 120.0° |
| N07 | C18 | H8 | 109.5° | 109.5° |
| N07 | C18 | H9 | 109.5° | 109.4° |
| N07 | C18 | H10 | 109.4° | 109.4° |
| N07 | C06 | C05 | 119.4° | 120.6° |
| N07 | C06 | N01 | 121.8° | 120.5° |
| C20 | C21 | C04 | 108.3° | 115.8° |
| C21 | C20 | H11 | 124.8° | 124.6° |
| C20 | C21 | H12 | 125.9° | 122.1° |
| C06 | C05 | C04 | 118.3° | 118.8° |
| C05 | C06 | N01 | 118.9° | 118.9° |
| C05 | C04 | C21 | 115.1° | 112.5° |
| C05 | C04 | N03 | 120.8° | 117.8° |
| C06 | N01 | C02 | 121.3° | 120.8° |
| C21 | C04 | N03 | 124.1° | 129.7° |
| C04 | C21 | H12 | 125.9° | 122.1° |
| C04 | N03 | C02 | 117.7° | 121.1° |
| N01 | C02 | N03 | 123.0° | 122.6° |
| N01 | C02 | C22 | 115.7° | 118.7° |
| N03 | C02 | C22 | 121.3° | 118.7° |
| C02 | C22 | H13 | 109.5° | 109.5° |
| C02 | C22 | H14 | 109.4° | 109.5° |
| C02 | C22 | H15 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.4° | 109.5° |
| H8 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.4° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H13 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | N16 | H4 | 180.0° | 180.0° |
| C15 | C14 | C12 | H3 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 179.2° | 180.0° |
| C14 | C15 | N16 | C11 | 0.5° | 0.0° |
| C15 | C14 | C12 | C11 | 0.1° | 0.0° |
| C15 | C14 | C12 | C13 | 178.6° | 180.0° |
| N16 | C15 | C14 | C12 | 0.2° | 0.0° |
| C15 | N16 | C17 | C11 | 178.5° | 179.9° |
| C15 | N16 | C11 | C12 | 0.6° | 0.0° |
| C15 | N16 | C11 | C10 | 179.8° | 180.0° |
| N16 | C15 | C14 | H3 | 179.7° | 180.0° |
| C15 | N16 | C17 | H5 | 180.0° | 90.0° |
| C15 | N16 | C17 | H6 | 60.0° | 150.0° |
| C15 | N16 | C17 | H7 | 60.0° | 30.0° |
| C14 | C12 | C11 | N16 | 0.4° | 0.0° |
| C14 | C12 | C11 | C13 | 178.9° | 180.0° |
| C14 | C12 | C11 | C10 | 179.7° | 180.0° |
| C14 | C12 | C13 | C08 | 179.1° | 180.0° |
| C14 | C12 | C13 | H2 | 0.9° | 0.0° |
| C12 | C14 | C15 | H4 | 179.7° | 180.0° |
| C17 | N16 | C11 | C12 | 179.3° | 179.9° |
| C17 | N16 | C11 | C10 | 1.5° | 0.0° |
| C17 | N16 | C15 | H4 | 0.8° | 0.0° |
| N16 | C17 | H5 | H6 | 120.0° | 120.0° |
| N16 | C17 | H5 | H7 | 120.0° | 120.0° |
| N16 | C17 | H6 | H7 | 120.0° | 120.0° |
| N16 | C11 | C12 | C10 | 179.3° | 180.0° |
| N16 | C11 | C12 | C13 | 178.5° | 180.0° |
| N16 | C11 | C10 | C09 | 178.0° | 180.0° |
| N16 | C11 | C10 | H1 | 2.0° | 0.3° |
| C11 | N16 | C15 | H4 | 179.5° | 180.0° |
| C11 | N16 | C17 | H5 | 1.5° | 90.0° |
| C11 | N16 | C17 | H6 | 121.5° | 30.1° |
| C11 | N16 | C17 | H7 | 118.5° | 150.0° |
| C11 | C12 | C13 | C08 | 0.5° | 0.0° |
| C12 | C11 | C10 | C09 | 1.1° | 0.0° |
| C12 | C11 | C10 | H1 | 178.9° | 179.7° |
| C11 | C12 | C13 | H2 | 179.5° | 180.0° |
| C11 | C12 | C14 | H3 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C12 | C13 | C08 | H2 | 180.0° | 180.0° |
| C12 | C13 | C08 | C09 | 0.5° | 0.1° |
| C12 | C13 | C08 | N07 | 179.7° | 180.0° |
| C13 | C12 | C14 | H3 | 1.4° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 1.0° | 0.1° |
| C11 | C10 | C09 | H16 | 179.0° | 179.7° |
| C13 | C08 | C09 | C10 | 0.7° | 0.1° |
| C13 | C08 | C09 | N07 | 179.8° | 179.9° |
| C13 | C08 | N07 | C18 | 69.4° | 4.8° |
| C13 | C08 | N07 | C06 | 133.8° | 175.2° |
| C13 | C08 | C09 | H16 | 179.3° | 179.7° |
| C10 | C09 | C08 | H16 | 180.0° | 179.6° |
| C10 | C09 | C08 | N07 | 179.5° | 180.0° |
| C09 | C08 | N07 | C18 | 110.4° | 175.3° |
| C09 | C08 | N07 | C06 | 46.4° | 4.7° |
| C08 | C09 | C10 | H1 | 178.9° | 179.7° |
| C09 | C08 | C13 | H2 | 179.5° | 179.9° |
| C08 | N07 | C18 | C06 | 158.2° | 180.0° |
| C08 | N07 | C06 | C05 | 37.2° | 85.2° |
| C08 | N07 | C06 | N01 | 142.9° | 94.8° |
| N07 | C08 | C13 | H2 | 0.3° | 0.0° |
| C08 | N07 | C18 | H8 | 180.0° | 84.6° |
| C08 | N07 | C18 | H9 | 60.0° | 155.3° |
| C08 | N07 | C18 | H10 | 60.0° | 35.4° |
| N07 | C08 | C09 | H16 | 0.5° | 0.4° |
| S19 | C20 | C21 | H11 | 180.0° | 179.7° |
| C20 | S19 | C05 | C06 | 180.0° | 180.0° |
| C20 | S19 | C05 | C04 | 0.5° | 0.3° |
| S19 | C20 | C21 | C04 | 0.2° | 0.3° |
| S19 | C20 | C21 | H12 | 179.8° | 179.8° |
| S19 | C05 | C06 | N07 | 0.4° | 0.4° |
| C05 | S19 | C20 | C21 | 0.4° | 0.4° |
| S19 | C05 | C06 | C04 | 179.5° | 179.7° |
| S19 | C05 | C06 | N01 | 179.5° | 179.7° |
| S19 | C05 | C04 | C21 | 0.4° | 0.3° |
| S19 | C05 | C04 | N03 | 179.9° | 179.7° |
| C05 | S19 | C20 | H11 | 179.5° | 179.9° |
| C18 | N07 | C06 | C05 | 165.2° | 94.7° |
| C18 | N07 | C06 | N01 | 14.7° | 85.2° |
| N07 | C18 | H8 | H9 | 120.0° | 120.0° |
| N07 | C18 | H8 | H10 | 120.0° | 120.0° |
| N07 | C18 | H9 | H10 | 120.0° | 119.9° |
| N07 | C06 | C05 | N01 | 179.9° | 180.0° |
| N07 | C06 | C05 | C04 | 179.9° | 180.0° |
| N07 | C06 | N01 | C02 | 179.5° | 180.0° |
| C06 | N07 | C18 | H8 | 21.8° | 95.3° |
| C06 | N07 | C18 | H9 | 141.8° | 24.7° |
| C06 | N07 | C18 | H10 | 98.2° | 144.6° |
| C20 | C21 | C04 | C05 | 0.1° | 0.0° |
| C20 | C21 | C04 | H12 | 180.0° | 179.9° |
| C20 | C21 | C04 | N03 | 179.8° | 180.0° |
| C06 | C05 | C04 | C21 | 179.9° | 180.0° |
| C06 | C05 | C04 | N03 | 0.3° | 0.0° |
| C05 | C06 | N01 | C02 | 0.7° | 0.0° |
| C04 | C05 | C06 | N01 | 0.0° | 0.0° |
| C05 | C04 | C21 | N03 | 179.7° | 180.0° |
| C05 | C04 | N03 | C02 | 0.1° | 0.0° |
| C05 | C04 | C21 | H12 | 179.9° | 179.9° |
| C06 | N01 | C02 | N03 | 1.1° | 0.0° |
| C06 | N01 | C02 | C22 | 180.0° | 180.0° |
| C21 | C04 | N03 | C02 | 179.5° | 180.0° |
| C04 | C21 | C20 | H11 | 179.7° | 180.0° |
| C04 | N03 | C02 | N01 | 0.8° | 0.0° |
| C04 | N03 | C02 | C22 | 179.6° | 180.0° |
| N03 | C04 | C21 | H12 | 0.2° | 0.1° |
| N01 | C02 | N03 | C22 | 178.8° | 180.0° |
| N01 | C02 | C22 | H13 | 0.0° | 90.0° |
| N01 | C02 | C22 | H14 | 120.0° | 150.0° |
| N01 | C02 | C22 | H15 | 120.0° | 30.0° |
| N03 | C02 | C22 | H13 | 178.9° | 90.0° |
| N03 | C02 | C22 | H14 | 61.1° | 30.0° |
| N03 | C02 | C22 | H15 | 58.9° | 150.0° |
| C02 | C22 | H13 | H14 | 120.0° | 120.0° |
| C02 | C22 | H13 | H15 | 120.0° | 120.0° |
| C02 | C22 | H14 | H15 | 120.0° | 120.0° |
| H1 | C10 | C09 | H16 | 1.0° | 0.0° |
| H3 | C14 | C15 | H4 | 0.3° | 0.0° |
| H5 | C17 | H6 | H7 | 120.0° | 120.0° |
| H8 | C18 | H9 | H10 | 120.0° | 120.1° |
| H11 | C20 | C21 | H12 | 0.3° | 0.1° |
| H13 | C22 | H14 | H15 | 120.0° | 120.0° |
