A1A0E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | N01 | doub | 1.33Å | 1.34Å | Aromatic |
| C06 | C13 | sing | 1.48Å | 1.49Å | |
| C02 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N11 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C19 | sing | 1.47Å | 1.47Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| N02 | H14 | sing | 0.97Å | 1.00Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C05 | 119.4° | 120.7° |
| C07 | C04 | C03 | 121.1° | 120.7° |
| C04 | C07 | H3 | 109.5° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| C05 | C04 | C03 | 119.6° | 118.6° |
| C04 | C05 | C06 | 119.9° | 119.2° |
| C04 | C05 | H2 | 120.1° | 120.4° |
| C04 | C03 | C02 | 118.7° | 119.3° |
| C04 | C03 | H1 | 120.6° | 120.4° |
| C05 | C06 | N01 | 119.2° | 120.7° |
| C05 | C06 | C13 | 119.7° | 119.6° |
| C06 | C05 | H2 | 120.1° | 120.4° |
| C03 | C02 | N01 | 120.4° | 120.7° |
| C03 | C02 | N02 | 120.7° | 119.6° |
| C02 | C03 | H1 | 120.6° | 120.3° |
| N01 | C06 | C13 | 120.7° | 119.7° |
| C06 | N01 | C02 | 122.0° | 121.5° |
| C06 | C13 | C12 | 117.5° | 120.6° |
| C06 | C13 | C14 | 123.8° | 120.5° |
| N01 | C02 | N02 | 118.8° | 119.7° |
| C02 | N02 | H14 | 109.5° | 120.0° |
| C02 | N02 | H15 | 109.4° | 120.1° |
| C12 | C13 | C14 | 118.5° | 118.9° |
| C13 | C12 | N11 | 121.6° | 120.6° |
| C13 | C12 | H6 | 119.2° | 119.7° |
| C13 | C14 | C16 | 118.9° | 118.3° |
| C13 | C14 | H7 | 120.6° | 120.8° |
| C12 | N11 | C15 | 120.8° | 121.9° |
| N11 | C12 | H6 | 119.2° | 119.7° |
| C14 | C16 | C15 | 120.0° | 119.3° |
| C14 | C16 | C17 | 120.9° | 120.4° |
| C16 | C14 | H7 | 120.5° | 120.9° |
| N11 | C15 | C16 | 120.2° | 121.0° |
| N11 | C15 | H8 | 119.9° | 119.5° |
| C15 | C16 | C17 | 119.1° | 120.4° |
| C16 | C15 | H8 | 119.9° | 119.5° |
| C16 | C17 | N18 | 113.4° | 109.5° |
| C16 | C17 | H9 | 108.5° | 109.5° |
| C16 | C17 | H10 | 108.5° | 109.5° |
| C17 | N18 | C19 | 106.0° | 111.0° |
| N18 | C17 | H9 | 108.5° | 109.5° |
| N18 | C17 | H10 | 108.5° | 109.5° |
| C17 | N18 | H16 | 110.3° | 111.0° |
| N18 | C19 | H11 | 109.5° | 109.4° |
| N18 | C19 | H12 | 109.5° | 109.5° |
| N18 | C19 | H13 | 109.5° | 109.5° |
| C19 | N18 | H16 | 110.3° | 111.0° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.4° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H14 | N02 | H15 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C05 | C03 | 179.7° | 180.0° |
| C07 | C04 | C05 | C06 | 178.5° | 180.0° |
| C07 | C04 | C03 | C02 | 179.4° | 180.0° |
| C07 | C04 | C03 | H1 | 0.6° | 0.0° |
| C07 | C04 | C05 | H2 | 1.5° | 0.1° |
| C04 | C07 | H3 | H4 | 120.0° | 120.0° |
| C04 | C07 | H3 | H5 | 120.0° | 120.0° |
| C04 | C07 | H4 | H5 | 120.0° | 120.0° |
| C04 | C05 | C06 | H2 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.9° | 0.0° |
| C04 | C05 | C06 | N01 | 3.6° | 0.0° |
| C04 | C05 | C06 | C13 | 176.8° | 180.0° |
| C05 | C04 | C03 | H1 | 179.0° | 180.0° |
| C05 | C04 | C07 | H3 | 90.2° | 90.1° |
| C05 | C04 | C07 | H4 | 149.8° | 150.0° |
| C05 | C04 | C07 | H5 | 29.8° | 29.9° |
| C03 | C04 | C05 | C06 | 1.8° | 0.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | N01 | 1.8° | 0.0° |
| C04 | C03 | C02 | N02 | 179.4° | 179.7° |
| C03 | C04 | C05 | H2 | 178.2° | 180.0° |
| C03 | C04 | C07 | H3 | 90.2° | 90.0° |
| C03 | C04 | C07 | H4 | 29.8° | 30.0° |
| C03 | C04 | C07 | H5 | 149.8° | 150.0° |
| C05 | C06 | N01 | C13 | 173.2° | 180.0° |
| C05 | C06 | N01 | C02 | 4.6° | 0.0° |
| C05 | C06 | C13 | C12 | 130.7° | 5.0° |
| C05 | C06 | C13 | C14 | 44.7° | 175.0° |
| C03 | C02 | N01 | C06 | 3.7° | 0.0° |
| C03 | C02 | N01 | N02 | 177.6° | 179.7° |
| C03 | C02 | N02 | H14 | 177.6° | 179.7° |
| C03 | C02 | N02 | H15 | 57.6° | 0.3° |
| C06 | N01 | C02 | N02 | 178.7° | 179.7° |
| N01 | C06 | C13 | C12 | 42.4° | 175.0° |
| N01 | C06 | C13 | C14 | 142.2° | 4.9° |
| N01 | C06 | C05 | H2 | 176.4° | 179.9° |
| C13 | C06 | N01 | C02 | 177.7° | 180.0° |
| C06 | C13 | C12 | C14 | 175.7° | 179.9° |
| C06 | C13 | C12 | N11 | 177.6° | 179.9° |
| C06 | C13 | C14 | C16 | 177.3° | 180.0° |
| C13 | C06 | C05 | H2 | 3.2° | 0.0° |
| C06 | C13 | C12 | H6 | 2.4° | 0.3° |
| C06 | C13 | C14 | H7 | 2.7° | 0.1° |
| N01 | C02 | C03 | H1 | 178.1° | 180.0° |
| N01 | C02 | N02 | H14 | 0.0° | 0.0° |
| N01 | C02 | N02 | H15 | 120.0° | 180.0° |
| N02 | C02 | C03 | H1 | 0.6° | 0.3° |
| C02 | N02 | H14 | H15 | 120.0° | 180.0° |
| C13 | C12 | N11 | H6 | 180.0° | 179.7° |
| C12 | C13 | C14 | C16 | 2.0° | 0.0° |
| C13 | C12 | N11 | C15 | 1.1° | 0.0° |
| C12 | C13 | C14 | H7 | 178.0° | 180.0° |
| C14 | C13 | C12 | N11 | 1.9° | 0.0° |
| C13 | C14 | C16 | H7 | 180.0° | 180.0° |
| C13 | C14 | C16 | C15 | 1.3° | 0.0° |
| C13 | C14 | C16 | C17 | 179.8° | 180.0° |
| C14 | C13 | C12 | H6 | 178.1° | 179.7° |
| C12 | N11 | C15 | C16 | 0.3° | 0.0° |
| C12 | N11 | C15 | H8 | 179.6° | 180.0° |
| C14 | C16 | C15 | N11 | 0.4° | 0.0° |
| C14 | C16 | C15 | C17 | 178.6° | 180.0° |
| C14 | C16 | C17 | N18 | 93.5° | 90.0° |
| C14 | C16 | C15 | H8 | 179.5° | 180.0° |
| C14 | C16 | C17 | H9 | 27.1° | 150.0° |
| C14 | C16 | C17 | H10 | 146.0° | 30.1° |
| N11 | C15 | C16 | H8 | 180.0° | 180.0° |
| N11 | C15 | C16 | C17 | 179.0° | 180.0° |
| C15 | N11 | C12 | H6 | 178.9° | 179.7° |
| C15 | C16 | C17 | N18 | 88.0° | 90.0° |
| C15 | C16 | C14 | H7 | 178.7° | 180.0° |
| C15 | C16 | C17 | H9 | 151.5° | 30.0° |
| C15 | C16 | C17 | H10 | 32.6° | 149.9° |
| C16 | C17 | N18 | H9 | 120.6° | 120.0° |
| C16 | C17 | N18 | H10 | 120.6° | 120.0° |
| C16 | C17 | N18 | C19 | 166.3° | 180.0° |
| C17 | C16 | C14 | H7 | 0.2° | 0.0° |
| C17 | C16 | C15 | H8 | 0.9° | 0.0° |
| C16 | C17 | H9 | H10 | 118.2° | 119.9° |
| C16 | C17 | N18 | H16 | 46.9° | 56.1° |
| C17 | N18 | C19 | H16 | 119.4° | 124.0° |
| N18 | C17 | H9 | H10 | 118.2° | 120.0° |
| C17 | N18 | C19 | H11 | 180.0° | 60.0° |
| C17 | N18 | C19 | H12 | 60.0° | 60.0° |
| C17 | N18 | C19 | H13 | 60.0° | 180.0° |
| C19 | N18 | C17 | H9 | 73.1° | 60.0° |
| C19 | N18 | C17 | H10 | 45.8° | 60.0° |
| N18 | C19 | H11 | H12 | 120.0° | 120.0° |
| N18 | C19 | H11 | H13 | 120.0° | 120.0° |
| N18 | C19 | H12 | H13 | 120.0° | 120.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H9 | C17 | N18 | H16 | 167.5° | 176.1° |
| H10 | C17 | N18 | H16 | 73.7° | 64.0° |
| H11 | C19 | H12 | H13 | 120.0° | 120.0° |
| H11 | C19 | N18 | H16 | 60.6° | 176.0° |
| H12 | C19 | N18 | H16 | 179.4° | 64.0° |
| H13 | C19 | N18 | H16 | 59.4° | 56.0° |
