D1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N7 | sing | 1.22Å | 1.23Å | |
| N7 | O2 | doub | 1.22Å | 1.23Å | |
| N7 | C3 | sing | 1.48Å | 1.40Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.37Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C7 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.36Å | 1.40Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C10 | sing | 1.40Å | 1.40Å | |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | N3 | doub | 1.30Å | 1.27Å | |
| N3 | N4 | sing | 1.40Å | 1.27Å | |
| N4 | C18 | sing | 1.38Å | 1.33Å | |
| C18 | N6 | sing | 1.38Å | 1.31Å | |
| C18 | N5 | doub | 1.30Å | 1.26Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | HA | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | HB | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| N6 | H61N | sing | 0.97Å | 1.00Å | |
| N6 | H62N | sing | 0.97Å | 1.00Å | |
| N5 | H5N | sing | 0.97Å | 1.00Å | |
| N4 | H4N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N7 | O2 | 118.7° | 120.0° |
| O3 | N7 | C3 | 121.0° | 120.0° |
| O2 | N7 | C3 | 120.3° | 120.0° |
| N7 | C3 | C2 | 122.6° | 120.1° |
| N7 | C3 | C4 | 118.6° | 120.1° |
| C2 | C3 | C4 | 118.9° | 119.8° |
| C3 | C2 | C1 | 120.3° | 120.6° |
| C3 | C2 | H2 | 119.8° | 119.7° |
| C3 | C4 | N1 | 132.4° | 133.2° |
| C3 | C4 | C5 | 121.0° | 119.4° |
| C2 | C1 | C6 | 120.1° | 120.6° |
| C1 | C2 | H2 | 119.8° | 119.7° |
| C2 | C1 | H1 | 119.9° | 119.7° |
| N1 | C4 | C5 | 106.6° | 107.4° |
| C4 | N1 | C8 | 110.9° | 108.8° |
| C4 | N1 | HA | 124.6° | 125.6° |
| C4 | C5 | C7 | 109.4° | 107.0° |
| C4 | C5 | C6 | 121.1° | 119.7° |
| N1 | C8 | C7 | 108.1° | 109.2° |
| N1 | C8 | C9 | 124.8° | 125.4° |
| C8 | N1 | HA | 124.6° | 125.6° |
| C7 | C8 | C9 | 127.0° | 125.4° |
| C8 | C7 | C5 | 105.1° | 107.7° |
| C8 | C7 | H7 | 127.5° | 126.2° |
| C8 | C9 | O1 | 118.1° | 120.0° |
| C8 | C9 | N2 | 117.4° | 120.0° |
| C7 | C5 | C6 | 129.5° | 133.4° |
| C5 | C7 | H7 | 127.5° | 126.1° |
| C5 | C6 | C1 | 118.5° | 119.8° |
| C5 | C6 | H6 | 120.8° | 120.1° |
| C6 | C1 | H1 | 119.9° | 119.7° |
| C1 | C6 | H6 | 120.7° | 120.1° |
| O1 | C9 | N2 | 124.5° | 120.0° |
| C9 | N2 | C10 | 126.0° | 120.0° |
| C9 | N2 | HB | 117.0° | 120.0° |
| N2 | C10 | C15 | 117.0° | 120.0° |
| N2 | C10 | C11 | 123.9° | 119.8° |
| C10 | N2 | HB | 117.0° | 120.0° |
| C15 | C10 | C11 | 119.0° | 120.2° |
| C10 | C15 | C14 | 121.8° | 120.1° |
| C10 | C15 | H15 | 119.1° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.1° | 119.9° |
| C15 | C14 | H14 | 120.0° | 120.1° |
| C14 | C13 | C12 | 118.8° | 119.8° |
| C14 | C13 | C16 | 119.4° | 120.1° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C12 | C13 | C16 | 121.8° | 120.1° |
| C13 | C12 | C11 | 121.2° | 119.9° |
| C13 | C12 | H12 | 119.4° | 120.1° |
| C13 | C16 | C17 | 121.3° | 120.0° |
| C13 | C16 | N3 | 118.9° | 120.0° |
| C12 | C11 | H11 | 120.4° | 119.9° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C17 | C16 | N3 | 119.8° | 120.0° |
| C16 | C17 | H171 | 109.5° | 109.4° |
| C16 | C17 | H172 | 109.5° | 109.5° |
| C16 | C17 | H173 | 109.4° | 109.5° |
| C16 | N3 | N4 | 122.2° | 120.0° |
| N3 | N4 | C18 | 115.6° | 120.0° |
| N3 | N4 | H4N | 122.2° | 120.0° |
| N4 | C18 | N6 | 122.5° | 120.0° |
| N4 | C18 | N5 | 119.1° | 120.0° |
| C18 | N4 | H4N | 122.2° | 120.0° |
| N6 | C18 | N5 | 118.3° | 120.0° |
| C18 | N6 | H61N | 120.0° | 120.0° |
| C18 | N6 | H62N | 120.0° | 119.9° |
| C18 | N5 | H5N | 112.0° | 120.0° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.6° |
| H61N | N6 | H62N | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N7 | O2 | C3 | 178.2° | 179.8° |
| O3 | N7 | C3 | C2 | 174.8° | 0.1° |
| O3 | N7 | C3 | C4 | 4.1° | 179.7° |
| O2 | N7 | C3 | C2 | 3.3° | 179.7° |
| O2 | N7 | C3 | C4 | 177.8° | 0.5° |
| N7 | C3 | C2 | C4 | 178.9° | 179.8° |
| N7 | C3 | C2 | C1 | 178.8° | 180.0° |
| N7 | C3 | C4 | N1 | 1.6° | 0.0° |
| N7 | C3 | C4 | C5 | 179.0° | 180.0° |
| N7 | C3 | C2 | H2 | 1.1° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 179.4° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C3 | C4 | N1 | C5 | 179.5° | 180.0° |
| C3 | C4 | N1 | C8 | 178.4° | 180.0° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.7° |
| C3 | C4 | N1 | HA | 1.6° | 0.1° |
| C2 | C1 | C6 | C5 | 0.8° | 0.4° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C4 | N1 | C8 | HA | 180.0° | 179.9° |
| C4 | N1 | C8 | C7 | 1.8° | 0.1° |
| C4 | N1 | C8 | C9 | 177.5° | 180.0° |
| N1 | C4 | C5 | C7 | 0.0° | 0.0° |
| N1 | C4 | C5 | C6 | 180.0° | 180.0° |
| C5 | C4 | N1 | C8 | 1.1° | 0.0° |
| C4 | C5 | C7 | C8 | 1.0° | 0.0° |
| C4 | C5 | C7 | C6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.9° | 0.4° |
| C5 | C4 | N1 | HA | 178.9° | 179.9° |
| C4 | C5 | C7 | H7 | 179.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| N1 | C8 | C7 | C9 | 175.6° | 180.0° |
| N1 | C8 | C7 | C5 | 1.6° | 0.1° |
| N1 | C8 | C9 | O1 | 2.6° | 179.9° |
| N1 | C8 | C9 | N2 | 178.5° | 0.0° |
| N1 | C8 | C7 | H7 | 178.4° | 180.0° |
| C8 | C7 | C5 | H7 | 180.0° | 179.9° |
| C8 | C7 | C5 | C6 | 179.0° | 180.0° |
| C7 | C8 | C9 | O1 | 172.4° | 0.0° |
| C7 | C8 | C9 | N2 | 6.6° | 180.0° |
| C7 | C8 | N1 | HA | 178.2° | 180.0° |
| C9 | C8 | C7 | C5 | 177.3° | 180.0° |
| C8 | C9 | O1 | N2 | 178.9° | 179.9° |
| C8 | C9 | N2 | C10 | 175.8° | 174.8° |
| C9 | C8 | N1 | HA | 2.5° | 0.1° |
| C9 | C8 | C7 | H7 | 2.8° | 0.0° |
| C8 | C9 | N2 | HB | 4.2° | 5.3° |
| C7 | C5 | C6 | C1 | 179.2° | 179.7° |
| C7 | C5 | C6 | H6 | 0.8° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.6° |
| C5 | C6 | C1 | H1 | 179.2° | 179.7° |
| C6 | C5 | C7 | H7 | 1.0° | 0.1° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| O1 | C9 | N2 | C10 | 3.1° | 5.2° |
| O1 | C9 | N2 | HB | 176.9° | 174.7° |
| C9 | N2 | C10 | HB | 180.0° | 179.9° |
| C9 | N2 | C10 | C15 | 176.4° | 146.6° |
| C9 | N2 | C10 | C11 | 0.5° | 33.7° |
| N2 | C10 | C15 | C11 | 177.1° | 179.7° |
| N2 | C10 | C15 | C14 | 178.3° | 180.0° |
| N2 | C10 | C11 | C12 | 177.8° | 179.7° |
| N2 | C10 | C15 | H15 | 1.7° | 0.0° |
| N2 | C10 | C11 | H11 | 2.2° | 0.1° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C10 | C11 | C12 | 1.0° | 0.6° |
| C15 | C10 | N2 | HB | 3.5° | 33.4° |
| C15 | C10 | C11 | H11 | 179.0° | 179.8° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 1.2° | 0.3° |
| C10 | C11 | C12 | C13 | 0.4° | 0.6° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | N2 | HB | 179.5° | 146.3° |
| C11 | C10 | C15 | H15 | 178.8° | 179.7° |
| C10 | C11 | C12 | H12 | 179.6° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.4° | 0.0° |
| C15 | C14 | C13 | C16 | 179.4° | 180.0° |
| C14 | C13 | C12 | C16 | 178.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.6° | 0.3° |
| C14 | C13 | C16 | C17 | 158.2° | 180.0° |
| C14 | C13 | C16 | N3 | 24.7° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 178.4° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C13 | C16 | C17 | 23.8° | 0.0° |
| C12 | C13 | C16 | N3 | 153.3° | 180.0° |
| C13 | C12 | C11 | H11 | 179.6° | 179.8° |
| C12 | C13 | C14 | H14 | 178.6° | 180.0° |
| C16 | C13 | C12 | C11 | 179.6° | 179.7° |
| C13 | C16 | C17 | N3 | 177.1° | 180.0° |
| C13 | C16 | N3 | N4 | 179.5° | 180.0° |
| C16 | C13 | C14 | H14 | 0.6° | 0.0° |
| C16 | C13 | C12 | H12 | 0.4° | 0.0° |
| C13 | C16 | C17 | H171 | 180.0° | 90.0° |
| C13 | C16 | C17 | H172 | 60.0° | 150.0° |
| C13 | C16 | C17 | H173 | 60.0° | 29.9° |
| C17 | C16 | N3 | N4 | 3.3° | 0.0° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C16 | N3 | N4 | C18 | 178.5° | 180.0° |
| N3 | C16 | C17 | H171 | 2.9° | 90.0° |
| N3 | C16 | C17 | H172 | 122.9° | 30.0° |
| N3 | C16 | C17 | H173 | 117.1° | 150.1° |
| C16 | N3 | N4 | H4N | 1.5° | 0.1° |
| N3 | N4 | C18 | H4N | 180.0° | 179.9° |
| N3 | N4 | C18 | N6 | 179.7° | 180.0° |
| N3 | N4 | C18 | N5 | 4.1° | 0.1° |
| N4 | C18 | N6 | N5 | 175.6° | 180.0° |
| N4 | C18 | N6 | H61N | 175.6° | 0.0° |
| N4 | C18 | N6 | H62N | 4.4° | 179.9° |
| N4 | C18 | N5 | H5N | 175.8° | 180.0° |
| C18 | N6 | H61N | H62N | 180.0° | 179.9° |
| N6 | C18 | N5 | H5N | 0.0° | 0.1° |
| N6 | C18 | N4 | H4N | 0.3° | 0.1° |
| N5 | C18 | N6 | H61N | 0.0° | 179.9° |
| N5 | C18 | N6 | H62N | 180.0° | 0.0° |
| N5 | C18 | N4 | H4N | 175.9° | 180.0° |
| H2 | C2 | C1 | H1 | 0.4° | 0.1° |
| H1 | C1 | C6 | H6 | 0.8° | 0.1° |
| H15 | C15 | C14 | H14 | 0.0° | 0.1° |
| H11 | C11 | C12 | H12 | 0.4° | 0.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
