3BA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.36Å | Aromatic |
| N2 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | C11 | sing | 1.53Å | 1.54Å | |
| C7 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.43Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.41Å | |
| C12 | C2 | sing | 1.47Å | 1.50Å | |
| C12 | O1 | doub | 1.22Å | 1.23Å | |
| C12 | N5 | sing | 1.35Å | 1.37Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | N6 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C15 | N7 | sing | 1.34Å | 1.39Å | Aromatic |
| C16 | N7 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | N8 | sing | 1.35Å | 1.37Å | Aromatic |
| C17 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.40Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C1 | 121.9° | 121.6° |
| N1 | C4 | C5 | 121.3° | 120.3° |
| N1 | C4 | N3 | 117.3° | 121.4° |
| N1 | C1 | C2 | 120.3° | 121.3° |
| N1 | C1 | N4 | 117.6° | 119.4° |
| C5 | C3 | C2 | 121.6° | 118.0° |
| C3 | C5 | C4 | 117.1° | 119.6° |
| C3 | C5 | C6 | 126.4° | 122.0° |
| C5 | C3 | H3 | 119.2° | 121.0° |
| C3 | C2 | C12 | 119.3° | 120.4° |
| C3 | C2 | C1 | 117.8° | 119.3° |
| C2 | C3 | H3 | 119.2° | 121.0° |
| C7 | N2 | C6 | 119.7° | 121.4° |
| N2 | C7 | C8 | 119.4° | 118.5° |
| N2 | C7 | N3 | 122.5° | 123.1° |
| N2 | C6 | C5 | 120.3° | 118.1° |
| N2 | C6 | N6 | 119.4° | 121.0° |
| C5 | C4 | N3 | 121.5° | 118.3° |
| C4 | C5 | C6 | 116.6° | 118.5° |
| C4 | N3 | C7 | 119.5° | 120.6° |
| C9 | C8 | C7 | 108.2° | 109.5° |
| C9 | C8 | C10 | 109.2° | 109.5° |
| C9 | C8 | C11 | 108.6° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.4° | 109.5° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| C7 | C8 | C10 | 110.5° | 109.5° |
| C7 | C8 | C11 | 112.5° | 109.5° |
| C8 | C7 | N3 | 118.1° | 118.4° |
| C10 | C8 | C11 | 107.8° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.4° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.4° | 109.5° |
| C8 | C11 | H11 | 109.5° | 109.5° |
| C8 | C11 | H11A | 109.4° | 109.5° |
| C8 | C11 | H11B | 109.5° | 109.5° |
| C5 | C6 | N6 | 120.3° | 120.9° |
| C6 | N6 | C13 | 125.9° | 120.0° |
| C6 | N6 | HN6 | 104.3° | 120.1° |
| C2 | C12 | O1 | 119.7° | 120.0° |
| C2 | C12 | N5 | 115.8° | 120.0° |
| C12 | C2 | C1 | 122.9° | 120.3° |
| O1 | C12 | N5 | 124.4° | 120.0° |
| C12 | N5 | HN5 | 109.8° | 120.0° |
| C12 | N5 | HN5A | 125.1° | 120.0° |
| C14 | C13 | N6 | 111.0° | 109.5° |
| C13 | C14 | C15 | 134.7° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.5° |
| C14 | C13 | H13A | 108.6° | 109.5° |
| C13 | C14 | H14 | 101.8° | 109.5° |
| C13 | C14 | H14A | 96.0° | 109.5° |
| N6 | C13 | H13 | 109.0° | 109.5° |
| N6 | C13 | H13A | 108.6° | 109.5° |
| C13 | N6 | HN6 | 104.3° | 120.0° |
| C14 | C15 | C17 | 128.2° | 126.0° |
| C14 | C15 | N7 | 121.5° | 126.0° |
| C15 | C14 | H14 | 101.8° | 109.4° |
| C15 | C14 | H14A | 96.0° | 109.5° |
| C17 | C15 | N7 | 110.3° | 108.0° |
| C15 | C17 | N8 | 105.5° | 106.8° |
| C15 | C17 | H17 | 127.2° | 126.6° |
| C15 | N7 | C16 | 104.9° | 109.3° |
| N7 | C16 | N8 | 111.8° | 108.7° |
| N7 | C16 | H16 | 124.1° | 125.6° |
| C16 | N8 | C17 | 107.4° | 107.2° |
| N8 | C16 | H16 | 124.1° | 125.7° |
| C16 | N8 | HN8 | 126.3° | 126.4° |
| N8 | C17 | H17 | 127.2° | 126.6° |
| C17 | N8 | HN8 | 126.3° | 126.4° |
| C2 | C1 | N4 | 122.1° | 119.3° |
| C1 | N4 | HN4 | 109.5° | 120.0° |
| C1 | N4 | HN4A | 109.5° | 120.0° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H13 | C13 | H13A | 110.7° | 109.4° |
| H14 | C14 | H14A | 132.2° | 109.5° |
| HN4 | N4 | HN4A | 109.5° | 120.0° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.4° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| HN5 | N5 | HN5A | 125.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C4 | C5 | C3 | 0.2° | 0.1° |
| N1 | C4 | C5 | N3 | 179.6° | 179.9° |
| N1 | C4 | N3 | C7 | 179.7° | 180.0° |
| N1 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | N1 | C1 | C2 | 0.1° | 0.0° |
| C4 | N1 | C1 | N4 | 179.6° | 180.0° |
| N1 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | N1 | C4 | C5 | 0.2° | 0.0° |
| C1 | N1 | C4 | N3 | 179.4° | 179.9° |
| N1 | C1 | C2 | C12 | 178.8° | 179.9° |
| N1 | C1 | C2 | N4 | 179.5° | 180.0° |
| N1 | C1 | N4 | HN4 | 51.1° | 5.5° |
| N1 | C1 | N4 | HN4A | 68.9° | 174.4° |
| C5 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C5 | C6 | N2 | 179.4° | 180.0° |
| C3 | C5 | C4 | C6 | 179.7° | 179.9° |
| C3 | C5 | C4 | N3 | 179.4° | 180.0° |
| C3 | C5 | C6 | N6 | 0.3° | 0.1° |
| C5 | C3 | C2 | C12 | 178.8° | 180.0° |
| C5 | C3 | C2 | C1 | 0.5° | 0.1° |
| C2 | C3 | C5 | C4 | 0.1° | 0.1° |
| C2 | C3 | C5 | C6 | 179.5° | 180.0° |
| C3 | C2 | C12 | C1 | 179.2° | 179.9° |
| C3 | C2 | C12 | O1 | 161.0° | 174.0° |
| C3 | C2 | C12 | N5 | 16.7° | 6.0° |
| C3 | C2 | C1 | N4 | 179.9° | 180.0° |
| N2 | C7 | N3 | C4 | 0.2° | 0.0° |
| N2 | C7 | C8 | C9 | 102.6° | 60.0° |
| N2 | C7 | C8 | N3 | 179.6° | 180.0° |
| N2 | C7 | C8 | C10 | 137.9° | 60.0° |
| N2 | C7 | C8 | C11 | 17.4° | 180.0° |
| C7 | N2 | C6 | C5 | 0.1° | 0.0° |
| C7 | N2 | C6 | N6 | 179.7° | 180.0° |
| N2 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | N2 | C7 | C8 | 179.3° | 180.0° |
| C6 | N2 | C7 | N3 | 0.2° | 0.0° |
| N2 | C6 | C5 | N6 | 179.7° | 180.0° |
| N2 | C6 | N6 | C13 | 2.3° | 0.0° |
| N2 | C6 | N6 | HN6 | 117.7° | 180.0° |
| C5 | C4 | N3 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | N6 | 180.0° | 180.0° |
| C4 | C5 | C3 | H3 | 179.9° | 180.0° |
| C4 | N3 | C7 | C8 | 179.3° | 179.9° |
| N3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C9 | C8 | C7 | C10 | 119.5° | 120.0° |
| C9 | C8 | C7 | C11 | 119.9° | 120.0° |
| C9 | C8 | C10 | C11 | 117.8° | 120.0° |
| C9 | C8 | C7 | N3 | 77.0° | 120.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 119.9° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 119.0° | 60.0° |
| C9 | C8 | C10 | H10A | 1.1° | 179.9° |
| C9 | C8 | C10 | H10B | 121.1° | 60.0° |
| C9 | C8 | C11 | H11 | 62.6° | 60.0° |
| C9 | C8 | C11 | H11A | 57.4° | 180.0° |
| C9 | C8 | C11 | H11B | 177.5° | 60.0° |
| C7 | C8 | C10 | C11 | 123.3° | 120.0° |
| C7 | C8 | C9 | H9 | 163.1° | 60.0° |
| C7 | C8 | C9 | H9A | 76.9° | 180.0° |
| C7 | C8 | C9 | H9B | 43.1° | 59.9° |
| C7 | C8 | C10 | H10 | 122.2° | 180.0° |
| C7 | C8 | C10 | H10A | 117.8° | 60.0° |
| C7 | C8 | C10 | H10B | 2.2° | 60.0° |
| C7 | C8 | C11 | H11 | 57.1° | 60.0° |
| C7 | C8 | C11 | H11A | 177.2° | 60.0° |
| C7 | C8 | C11 | H11B | 62.8° | 180.0° |
| C10 | C8 | C7 | N3 | 42.5° | 120.0° |
| C10 | C8 | C9 | H9 | 42.8° | 180.0° |
| C10 | C8 | C9 | H9A | 162.8° | 60.0° |
| C10 | C8 | C9 | H9B | 77.2° | 60.1° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 119.9° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C8 | C11 | H11 | 179.2° | 180.0° |
| C10 | C8 | C11 | H11A | 60.8° | 60.0° |
| C10 | C8 | C11 | H11B | 59.2° | 60.0° |
| C11 | C8 | C7 | N3 | 163.1° | 0.0° |
| C11 | C8 | C9 | H9 | 74.5° | 60.1° |
| C11 | C8 | C9 | H9A | 45.5° | 60.0° |
| C11 | C8 | C9 | H9B | 165.5° | 180.0° |
| C11 | C8 | C10 | H10 | 1.2° | 60.0° |
| C11 | C8 | C10 | H10A | 118.9° | 59.9° |
| C11 | C8 | C10 | H10B | 121.1° | 180.0° |
| C8 | C11 | H11 | H11A | 120.0° | 120.0° |
| C8 | C11 | H11 | H11B | 120.0° | 120.0° |
| C8 | C11 | H11A | H11B | 120.0° | 120.0° |
| C5 | C6 | N6 | C13 | 177.4° | 180.0° |
| C6 | C5 | C3 | H3 | 0.5° | 0.1° |
| C5 | C6 | N6 | HN6 | 62.6° | 0.0° |
| C6 | N6 | C13 | C14 | 79.4° | 180.0° |
| C6 | N6 | C13 | HN6 | 120.0° | 180.0° |
| C6 | N6 | C13 | H13 | 160.6° | 60.0° |
| C6 | N6 | C13 | H13A | 39.9° | 60.0° |
| C2 | C12 | O1 | N5 | 177.6° | 180.0° |
| C12 | C2 | C1 | N4 | 0.7° | 0.1° |
| C12 | C2 | C3 | H3 | 1.2° | 0.1° |
| C2 | C12 | N5 | HN5 | 1.0° | 0.0° |
| C2 | C12 | N5 | HN5A | 179.1° | 180.0° |
| O1 | C12 | C2 | C1 | 18.2° | 5.9° |
| O1 | C12 | N5 | HN5 | 178.6° | 180.0° |
| O1 | C12 | N5 | HN5A | 1.4° | 0.0° |
| N5 | C12 | C2 | C1 | 164.0° | 174.1° |
| C12 | N5 | HN5 | HN5A | 180.0° | 180.0° |
| C14 | C13 | N6 | H13 | 120.0° | 120.0° |
| C14 | C13 | N6 | H13A | 119.4° | 120.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 104.6° | 120.0° |
| C13 | C14 | C15 | C17 | 103.8° | 125.0° |
| C13 | C14 | C15 | N7 | 76.0° | 55.3° |
| C14 | C13 | H13 | H13A | 119.4° | 119.9° |
| C13 | C14 | H14 | H14A | 109.5° | 120.0° |
| C14 | C13 | N6 | HN6 | 160.5° | 0.0° |
| N6 | C13 | C14 | C15 | 48.7° | 180.0° |
| N6 | C13 | H13 | H13A | 119.4° | 120.1° |
| N6 | C13 | C14 | H14 | 168.6° | 60.0° |
| N6 | C13 | C14 | H14A | 56.0° | 60.0° |
| C14 | C15 | C17 | N7 | 179.8° | 179.7° |
| C14 | C15 | N7 | C16 | 179.9° | 179.9° |
| C14 | C15 | C17 | N8 | 179.9° | 179.9° |
| C15 | C14 | C13 | H13 | 168.7° | 59.9° |
| C15 | C14 | C13 | H13A | 70.7° | 60.0° |
| C15 | C14 | H14 | H14A | 109.4° | 120.0° |
| C14 | C15 | C17 | H17 | 0.1° | 0.0° |
| C17 | C15 | N7 | C16 | 0.1° | 0.2° |
| C15 | C17 | N8 | C16 | 0.1° | 0.1° |
| C15 | C17 | N8 | H17 | 180.0° | 180.0° |
| C17 | C15 | C14 | H14 | 16.2° | 5.0° |
| C17 | C15 | C14 | H14A | 151.6° | 115.0° |
| C15 | C17 | N8 | HN8 | 179.9° | 179.8° |
| C15 | N7 | C16 | N8 | 0.1° | 0.2° |
| N7 | C15 | C17 | N8 | 0.1° | 0.2° |
| N7 | C15 | C14 | H14 | 164.0° | 175.3° |
| N7 | C15 | C14 | H14A | 28.7° | 64.7° |
| C15 | N7 | C16 | H16 | 180.0° | 180.0° |
| N7 | C15 | C17 | H17 | 179.9° | 179.7° |
| N7 | C16 | N8 | H16 | 180.0° | 179.8° |
| N7 | C16 | N8 | C17 | 0.0° | 0.0° |
| N7 | C16 | N8 | HN8 | 180.0° | 179.9° |
| C16 | N8 | C17 | HN8 | 180.0° | 179.9° |
| C16 | N8 | C17 | H17 | 179.9° | 179.8° |
| C17 | N8 | C16 | H16 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | N4 | HN4 | 129.5° | 174.5° |
| C2 | C1 | N4 | HN4A | 110.6° | 5.6° |
| C1 | N4 | HN4 | HN4A | 120.0° | 179.9° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 71.4° | 60.0° |
| H13 | C13 | C14 | H14A | 64.0° | 180.0° |
| H13 | C13 | N6 | HN6 | 40.6° | 120.0° |
| H13A | C13 | C14 | H14 | 49.3° | 179.9° |
| H13A | C13 | C14 | H14A | 175.3° | 60.0° |
| H13A | C13 | N6 | HN6 | 80.1° | 120.0° |
| H16 | C16 | N8 | HN8 | 0.0° | 0.2° |
| H17 | C17 | N8 | HN8 | 0.1° | 0.2° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
