1BA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C8 | sing | 1.47Å | 1.30Å | |
| N1 | N2 | sing | 1.37Å | 1.37Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C7 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C10 | C15 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.46Å | |
| C10 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.35Å | 1.38Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | N2 | 114.6° | 106.6° |
| C8 | N1 | HN1 | 107.8° | 106.7° |
| N1 | C8 | C7 | 125.4° | 109.4° |
| N1 | C8 | H81 | 100.7° | 109.5° |
| N1 | C8 | H82 | 104.5° | 109.4° |
| N2 | N1 | HN1 | 107.8° | 106.7° |
| N1 | N2 | C9 | 117.5° | 120.0° |
| N1 | N2 | HN2 | 121.2° | 120.0° |
| C5 | C4 | C17 | 119.3° | 120.0° |
| C5 | C4 | C2 | 123.7° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C17 | C4 | C2 | 116.9° | 120.0° |
| C4 | C17 | C16 | 121.7° | 120.0° |
| C4 | C17 | H17 | 119.1° | 120.0° |
| C4 | C2 | C1 | 112.6° | 109.5° |
| C4 | C2 | C3 | 112.3° | 109.5° |
| C4 | C2 | H2 | 105.3° | 109.5° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 118.7° | 120.0° |
| C6 | C7 | C16 | 120.0° | 120.0° |
| C8 | C7 | C16 | 121.3° | 120.0° |
| C7 | C8 | H81 | 100.8° | 109.5° |
| C7 | C8 | H82 | 104.5° | 109.5° |
| C7 | C16 | C17 | 118.9° | 119.9° |
| C7 | C16 | H16 | 120.6° | 120.0° |
| H81 | C8 | H82 | 123.0° | 109.5° |
| C15 | C10 | C9 | 117.4° | 120.1° |
| C15 | C10 | C11 | 121.8° | 119.8° |
| C10 | C15 | C14 | 119.5° | 119.9° |
| C10 | C15 | H15 | 120.3° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.1° |
| C10 | C9 | N2 | 118.3° | 120.0° |
| C10 | C9 | O1 | 115.9° | 120.0° |
| C10 | C11 | C12 | 119.1° | 119.9° |
| C10 | C11 | H11 | 120.4° | 120.1° |
| C12 | C13 | O2 | 119.6° | 119.9° |
| C12 | C13 | C14 | 122.2° | 120.2° |
| C13 | C12 | C11 | 118.7° | 120.0° |
| C13 | C12 | H12 | 120.7° | 120.0° |
| O2 | C13 | C14 | 118.2° | 119.9° |
| C13 | O2 | HO2 | 109.5° | 106.8° |
| C13 | C14 | C15 | 118.7° | 120.0° |
| C13 | C14 | H14 | 120.7° | 120.0° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C15 | C14 | H14 | 120.6° | 120.0° |
| C16 | C17 | H17 | 119.2° | 120.0° |
| C17 | C16 | H16 | 120.5° | 120.0° |
| C2 | C1 | H11A | 109.4° | 109.5° |
| C2 | C1 | H12A | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| H11A | C1 | H12A | 109.5° | 109.5° |
| H11A | C1 | H13 | 109.5° | 109.5° |
| H12A | C1 | H13 | 109.4° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | H31 | 109.4° | 109.5° |
| C2 | C3 | H32 | 109.5° | 109.4° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.4° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| C9 | N2 | HN2 | 121.3° | 120.0° |
| N2 | C9 | O1 | 125.8° | 120.0° |
| C12 | C11 | H11 | 120.5° | 120.0° |
| C11 | C12 | H12 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N1 | N2 | HN1 | 120.0° | 113.8° |
| N1 | C8 | C7 | C6 | 180.0° | 90.0° |
| N1 | C8 | C7 | H81 | 111.6° | 120.0° |
| N1 | C8 | C7 | H82 | 120.0° | 119.9° |
| N1 | C8 | C7 | C16 | 0.8° | 90.0° |
| N1 | C8 | H81 | H82 | 115.2° | 120.0° |
| C8 | N1 | N2 | C9 | 178.8° | 180.0° |
| C8 | N1 | N2 | HN2 | 1.2° | 0.0° |
| N2 | N1 | C8 | C7 | 179.5° | 180.0° |
| N2 | N1 | C8 | H81 | 69.0° | 60.0° |
| N2 | N1 | C8 | H82 | 59.5° | 60.1° |
| N1 | N2 | C9 | C10 | 160.6° | 180.0° |
| N1 | N2 | C9 | HN2 | 180.0° | 180.0° |
| N1 | N2 | C9 | O1 | 19.3° | 0.0° |
| HN1 | N1 | C8 | C7 | 60.5° | 66.2° |
| HN1 | N1 | C8 | H81 | 51.1° | 173.8° |
| HN1 | N1 | C8 | H82 | 179.5° | 53.7° |
| HN1 | N1 | N2 | C9 | 61.1° | 66.3° |
| HN1 | N1 | N2 | HN2 | 118.8° | 113.8° |
| C5 | C4 | C17 | C2 | 179.3° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C4 | C5 | C6 | H6 | 179.7° | 179.8° |
| C5 | C4 | C17 | C16 | 0.0° | 0.2° |
| C5 | C4 | C17 | H17 | 179.9° | 179.8° |
| C5 | C4 | C2 | C1 | 101.7° | 60.3° |
| C5 | C4 | C2 | C3 | 22.5° | 59.7° |
| C5 | C4 | C2 | H2 | 140.4° | 179.8° |
| C17 | C4 | C5 | C6 | 0.3° | 0.4° |
| C17 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C17 | C16 | C7 | 0.5° | 0.1° |
| C4 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C4 | C2 | C1 | 79.0° | 119.9° |
| C17 | C4 | C2 | C3 | 156.8° | 120.1° |
| C17 | C4 | C2 | H2 | 38.8° | 0.0° |
| C4 | C17 | C16 | H16 | 179.5° | 180.0° |
| C2 | C4 | C5 | C6 | 178.9° | 179.8° |
| C2 | C4 | C5 | H5 | 1.1° | 0.2° |
| C2 | C4 | C17 | C16 | 179.4° | 180.0° |
| C2 | C4 | C17 | H17 | 0.6° | 0.0° |
| C4 | C2 | C1 | C3 | 125.7° | 120.0° |
| C4 | C2 | C1 | H2 | 116.0° | 120.0° |
| C4 | C2 | C1 | H11A | 30.8° | 180.0° |
| C4 | C2 | C1 | H12A | 89.3° | 60.0° |
| C4 | C2 | C1 | H13 | 150.8° | 60.0° |
| C4 | C2 | C3 | H2 | 116.0° | 120.0° |
| C4 | C2 | C3 | H31 | 48.8° | 60.0° |
| C4 | C2 | C3 | H32 | 168.8° | 60.0° |
| C4 | C2 | C3 | H33 | 71.2° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.4° | 179.9° |
| C5 | C6 | C7 | C16 | 0.1° | 0.1° |
| H5 | C5 | C6 | C7 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| C6 | C7 | C8 | C16 | 179.2° | 180.0° |
| C6 | C7 | C8 | H81 | 68.4° | 30.0° |
| C6 | C7 | C8 | H82 | 60.0° | 150.1° |
| C6 | C7 | C16 | C17 | 0.5° | 0.1° |
| C6 | C7 | C16 | H16 | 179.5° | 180.0° |
| H6 | C6 | C7 | C8 | 0.7° | 0.0° |
| H6 | C6 | C7 | C16 | 179.9° | 180.0° |
| C7 | C8 | H81 | H82 | 115.3° | 120.0° |
| C8 | C7 | C16 | C17 | 179.7° | 179.9° |
| C8 | C7 | C16 | H16 | 0.3° | 0.0° |
| C16 | C7 | C8 | H81 | 112.4° | 150.0° |
| C16 | C7 | C8 | H82 | 119.2° | 30.0° |
| C7 | C16 | C17 | H16 | 180.0° | 179.9° |
| C7 | C16 | C17 | H17 | 179.5° | 180.0° |
| C15 | C10 | C9 | C11 | 179.1° | 179.7° |
| C10 | C15 | C14 | C13 | 0.2° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.5° |
| C15 | C10 | C9 | N2 | 123.2° | 0.3° |
| C15 | C10 | C9 | O1 | 56.9° | 179.7° |
| C15 | C10 | C11 | C12 | 0.2° | 0.3° |
| C15 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C15 | C14 | H14 | 179.8° | 179.8° |
| C9 | C10 | C15 | C14 | 179.4° | 179.7° |
| C9 | C10 | C15 | H15 | 0.6° | 0.3° |
| C10 | C9 | N2 | O1 | 179.9° | 180.0° |
| C10 | C9 | N2 | HN2 | 19.4° | 0.1° |
| C9 | C10 | C11 | C12 | 179.3° | 180.0° |
| C9 | C10 | C11 | H11 | 0.7° | 0.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.6° |
| C11 | C10 | C15 | H15 | 179.7° | 180.0° |
| C11 | C10 | C9 | N2 | 57.6° | 180.0° |
| C11 | C10 | C9 | O1 | 122.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C12 | C13 | O2 | C14 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | O2 | HO2 | 8.5° | 90.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| O2 | C13 | C14 | C15 | 179.9° | 179.7° |
| O2 | C13 | C12 | C11 | 180.0° | 180.0° |
| O2 | C13 | C12 | H12 | 0.0° | 0.1° |
| O2 | C13 | C14 | H14 | 0.1° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.6° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C14 | C13 | O2 | HO2 | 171.4° | 90.0° |
| H15 | C15 | C14 | H14 | 0.1° | 0.3° |
| H17 | C17 | C16 | H16 | 0.5° | 0.1° |
| C2 | C1 | H11A | H12A | 120.0° | 120.0° |
| C2 | C1 | H11A | H13 | 120.0° | 120.0° |
| C2 | C1 | H12A | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 118.1° | 120.0° |
| C1 | C2 | C3 | H31 | 77.1° | 60.0° |
| C1 | C2 | C3 | H32 | 42.9° | 180.0° |
| C1 | C2 | C3 | H33 | 162.9° | 60.0° |
| H11A | C1 | H12A | H13 | 120.0° | 120.0° |
| H11A | C1 | C2 | C3 | 95.0° | 60.0° |
| H11A | C1 | C2 | H2 | 146.8° | 60.0° |
| H12A | C1 | C2 | C3 | 145.0° | 180.0° |
| H12A | C1 | C2 | H2 | 26.7° | 60.0° |
| H13 | C1 | C2 | C3 | 25.0° | 60.0° |
| H13 | C1 | C2 | H2 | 93.2° | 180.0° |
| C2 | C3 | H31 | H32 | 120.0° | 119.9° |
| C2 | C3 | H31 | H33 | 120.0° | 120.1° |
| C2 | C3 | H32 | H33 | 120.0° | 120.0° |
| H2 | C2 | C3 | H31 | 164.7° | 180.0° |
| H2 | C2 | C3 | H32 | 75.3° | 60.0° |
| H2 | C2 | C3 | H33 | 44.8° | 60.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| HN2 | N2 | C9 | O1 | 160.7° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
