A1AD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.31Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.44Å | Aromatic |
| N12 | C11 | doub | 1.34Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.42Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | N10 | sing | 1.34Å | 1.40Å | Aromatic |
| C17 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| N10 | C09 | doub | 1.31Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.44Å | Aromatic |
| C08 | N07 | sing | 1.40Å | 1.39Å | |
| C06 | N07 | sing | 1.37Å | 1.43Å | Aromatic |
| C06 | N05 | doub | 1.30Å | 1.32Å | Aromatic |
| N07 | C18 | sing | 1.37Å | 1.40Å | Aromatic |
| N05 | C04 | sing | 1.36Å | 1.40Å | Aromatic |
| C18 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.38Å | |
| C04 | C02 | sing | 1.46Å | 1.41Å | |
| C02 | N01 | sing | 1.35Å | 1.40Å | |
| C02 | O03 | doub | 1.22Å | 1.24Å | |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 117.9° | 119.8° |
| C14 | C13 | N12 | 124.3° | 121.9° |
| C14 | C13 | H3 | 117.9° | 119.1° |
| C13 | C14 | H4 | 121.0° | 120.1° |
| C14 | C15 | C16 | 119.6° | 118.2° |
| C15 | C14 | H4 | 121.1° | 120.1° |
| C14 | C15 | H5 | 120.2° | 121.0° |
| C13 | N12 | C11 | 117.2° | 121.4° |
| N12 | C13 | H3 | 117.8° | 119.0° |
| C15 | C16 | C11 | 118.7° | 119.2° |
| C15 | C16 | C17 | 123.8° | 121.4° |
| C16 | C15 | H5 | 120.2° | 120.9° |
| N12 | C11 | C16 | 122.2° | 119.6° |
| N12 | C11 | N10 | 115.0° | 120.7° |
| C11 | C16 | C17 | 117.5° | 119.4° |
| C16 | C11 | N10 | 122.8° | 119.7° |
| C16 | C17 | C08 | 120.0° | 117.9° |
| C16 | C17 | H6 | 120.0° | 121.1° |
| C11 | N10 | C09 | 118.6° | 121.7° |
| C17 | C08 | C09 | 118.3° | 119.5° |
| C17 | C08 | N07 | 121.3° | 120.2° |
| C08 | C17 | H6 | 120.0° | 121.0° |
| N10 | C09 | C08 | 122.8° | 121.7° |
| N10 | C09 | H2 | 118.6° | 119.2° |
| C09 | C08 | N07 | 120.3° | 120.3° |
| C08 | C09 | H2 | 118.6° | 119.1° |
| C08 | N07 | C06 | 121.1° | 126.3° |
| C08 | N07 | C18 | 134.1° | 126.2° |
| N07 | C06 | N05 | 111.5° | 109.5° |
| C06 | N07 | C18 | 104.7° | 107.6° |
| N07 | C06 | H1 | 124.3° | 125.2° |
| C06 | N05 | C04 | 107.2° | 109.2° |
| N05 | C06 | H1 | 124.3° | 125.2° |
| N07 | C18 | C04 | 107.7° | 106.3° |
| N07 | C18 | N19 | 122.4° | 126.8° |
| N05 | C04 | C18 | 108.9° | 107.3° |
| N05 | C04 | C02 | 119.2° | 126.3° |
| C04 | C18 | N19 | 130.0° | 126.8° |
| C18 | C04 | C02 | 131.9° | 126.3° |
| C18 | N19 | H9 | 109.5° | 120.0° |
| C18 | N19 | H10 | 109.5° | 120.0° |
| C04 | C02 | N01 | 123.2° | 120.0° |
| C04 | C02 | O03 | 119.8° | 120.0° |
| N01 | C02 | O03 | 116.9° | 120.0° |
| C02 | N01 | H7 | 120.0° | 120.0° |
| C02 | N01 | H8 | 120.0° | 120.1° |
| H7 | N01 | H8 | 120.0° | 119.9° |
| H9 | N19 | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H4 | 180.0° | 179.4° |
| C14 | C13 | N12 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.5° |
| C14 | C13 | N12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | H5 | 179.7° | 180.0° |
| C15 | C14 | C13 | N12 | 0.3° | 0.5° |
| C14 | C15 | C16 | H5 | 180.0° | 179.5° |
| C14 | C15 | C16 | C11 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 179.6° | 179.2° |
| C15 | C14 | C13 | H3 | 179.7° | 179.4° |
| C13 | N12 | C11 | C16 | 0.6° | 0.5° |
| C13 | N12 | C11 | N10 | 179.7° | 180.0° |
| N12 | C13 | C14 | H4 | 179.7° | 179.9° |
| C15 | C16 | C11 | N12 | 0.6° | 0.5° |
| C15 | C16 | C11 | C17 | 179.6° | 179.2° |
| C15 | C16 | C11 | N10 | 179.6° | 180.0° |
| C15 | C16 | C17 | C08 | 179.0° | 179.7° |
| C16 | C15 | C14 | H4 | 179.7° | 179.9° |
| C15 | C16 | C17 | H6 | 1.0° | 0.3° |
| N12 | C11 | C16 | N10 | 179.0° | 179.5° |
| N12 | C11 | C16 | C17 | 179.8° | 179.7° |
| N12 | C11 | N10 | C09 | 179.2° | 180.0° |
| C11 | N12 | C13 | H3 | 179.9° | 180.0° |
| C11 | C16 | C17 | C08 | 1.5° | 0.5° |
| C16 | C11 | N10 | C09 | 0.1° | 0.6° |
| C11 | C16 | C15 | H5 | 179.9° | 179.5° |
| C11 | C16 | C17 | H6 | 178.5° | 179.5° |
| C17 | C16 | C11 | N10 | 0.8° | 0.8° |
| C16 | C17 | C08 | H6 | 180.0° | 180.0° |
| C16 | C17 | C08 | C09 | 1.4° | 0.0° |
| C16 | C17 | C08 | N07 | 177.5° | 179.7° |
| C17 | C16 | C15 | H5 | 0.3° | 0.4° |
| C11 | N10 | C09 | C08 | 0.0° | 0.0° |
| C11 | N10 | C09 | H2 | 180.0° | 180.0° |
| C17 | C08 | C09 | N10 | 0.7° | 0.3° |
| C17 | C08 | C09 | N07 | 176.2° | 179.7° |
| C17 | C08 | N07 | C06 | 39.8° | 50.4° |
| C17 | C08 | N07 | C18 | 144.6° | 129.7° |
| C17 | C08 | C09 | H2 | 179.4° | 179.7° |
| N10 | C09 | C08 | H2 | 180.0° | 180.0° |
| N10 | C09 | C08 | N07 | 176.8° | 180.0° |
| C09 | C08 | N07 | C06 | 136.2° | 129.9° |
| C09 | C08 | N07 | C18 | 39.4° | 50.0° |
| C09 | C08 | C17 | H6 | 178.6° | 180.0° |
| C08 | N07 | C06 | C18 | 176.7° | 179.9° |
| C08 | N07 | C06 | N05 | 178.1° | 180.0° |
| C08 | N07 | C18 | C04 | 177.8° | 179.8° |
| C08 | N07 | C18 | N19 | 3.3° | 0.2° |
| C08 | N07 | C06 | H1 | 1.9° | 0.2° |
| N07 | C08 | C09 | H2 | 3.2° | 0.0° |
| N07 | C08 | C17 | H6 | 2.5° | 0.3° |
| N07 | C06 | N05 | H1 | 180.0° | 179.9° |
| N07 | C06 | N05 | C04 | 0.6° | 0.2° |
| C06 | N07 | C18 | C04 | 1.7° | 0.1° |
| C06 | N07 | C18 | N19 | 179.4° | 179.9° |
| N05 | C06 | N07 | C18 | 1.4° | 0.1° |
| C06 | N05 | C04 | C18 | 0.5° | 0.3° |
| C06 | N05 | C04 | C02 | 179.3° | 180.0° |
| N07 | C18 | C04 | N05 | 1.4° | 0.2° |
| N07 | C18 | C04 | N19 | 178.8° | 180.0° |
| N07 | C18 | C04 | C02 | 179.9° | 179.9° |
| C18 | N07 | C06 | H1 | 178.6° | 179.9° |
| N07 | C18 | N19 | H9 | 180.0° | 179.9° |
| N07 | C18 | N19 | H10 | 60.0° | 0.1° |
| N05 | C04 | C18 | C02 | 178.5° | 179.7° |
| N05 | C04 | C18 | N19 | 179.7° | 179.8° |
| N05 | C04 | C02 | N01 | 9.2° | 0.3° |
| N05 | C04 | C02 | O03 | 172.9° | 179.4° |
| C04 | N05 | C06 | H1 | 179.5° | 179.9° |
| C18 | C04 | C02 | N01 | 169.2° | 180.0° |
| C18 | C04 | C02 | O03 | 8.7° | 0.3° |
| C04 | C18 | N19 | H9 | 1.3° | 0.1° |
| C04 | C18 | N19 | H10 | 121.3° | 179.9° |
| N19 | C18 | C04 | C02 | 1.2° | 0.1° |
| C18 | N19 | H9 | H10 | 120.0° | 180.0° |
| C04 | C02 | N01 | O03 | 177.9° | 179.7° |
| C04 | C02 | N01 | H7 | 178.0° | 179.7° |
| C04 | C02 | N01 | H8 | 2.0° | 0.3° |
| C02 | N01 | H7 | H8 | 180.0° | 180.0° |
| O03 | C02 | N01 | H7 | 0.0° | 0.0° |
| O03 | C02 | N01 | H8 | 180.0° | 180.0° |
| H3 | C13 | C14 | H4 | 0.3° | 0.0° |
| H4 | C14 | C15 | H5 | 0.3° | 0.5° |
