B1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | N7 | doub | 1.22Å | 1.29Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C13 | sing | 1.48Å | 1.29Å | |
| N7 | O8 | sing | 1.22Å | 1.24Å | |
| C13 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.38Å | 1.36Å | |
| C17 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.42Å | |
| N4 | C3 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.33Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C11 | N6 | sing | 1.35Å | 1.35Å | |
| C11 | O7 | doub | 1.22Å | 1.23Å | |
| N6 | SAT | sing | 1.66Å | 1.67Å | |
| C5 | N5 | sing | 1.36Å | 1.32Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.55Å | 1.48Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | O4 | sing | 1.43Å | 1.42Å | |
| C2 | N5 | sing | 1.37Å | 1.32Å | Aromatic |
| C2 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C6 | sing | 1.46Å | 1.49Å | |
| O6 | SAT | doub | 1.42Å | 1.51Å | |
| C7 | C6 | sing | 1.55Å | 1.51Å | |
| C7 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | N2 | sing | 1.32Å | 1.41Å | Aromatic |
| C9 | O1 | sing | 1.44Å | 1.45Å | |
| SAT | O4 | sing | 1.52Å | 1.55Å | |
| SAT | O5 | doub | 1.42Å | 1.54Å | |
| C6 | O1 | sing | 1.44Å | 1.42Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | N7 | C13 | 119.8° | 120.1° |
| O9 | N7 | O8 | 122.9° | 119.9° |
| C15 | C14 | C13 | 117.6° | 120.2° |
| C14 | C15 | C16 | 120.6° | 120.3° |
| C15 | C14 | H1 | 121.2° | 119.9° |
| C14 | C15 | H2 | 119.7° | 119.9° |
| C14 | C13 | N7 | 113.8° | 120.0° |
| C14 | C13 | C12 | 124.7° | 119.8° |
| C13 | C14 | H1 | 121.2° | 120.0° |
| C15 | C16 | C17 | 120.9° | 120.1° |
| C16 | C15 | H2 | 119.7° | 119.8° |
| C15 | C16 | H3 | 119.5° | 119.9° |
| C13 | N7 | O8 | 116.9° | 120.0° |
| N7 | C13 | C12 | 121.4° | 120.1° |
| C13 | C12 | C17 | 114.4° | 119.7° |
| C13 | C12 | C11 | 129.5° | 120.1° |
| C16 | C17 | C12 | 121.8° | 119.9° |
| C17 | C16 | H3 | 119.6° | 120.0° |
| C16 | C17 | H4 | 119.1° | 120.1° |
| N3 | C4 | C3 | 117.5° | 120.7° |
| N3 | C4 | N1 | 121.0° | 120.8° |
| C4 | N3 | H16 | 109.5° | 120.0° |
| C4 | N3 | H17 | 109.4° | 120.0° |
| C17 | C12 | C11 | 116.1° | 120.2° |
| C12 | C17 | H4 | 119.1° | 120.0° |
| C12 | C11 | N6 | 117.3° | 120.0° |
| C12 | C11 | O7 | 119.2° | 120.1° |
| C3 | N4 | C5 | 108.4° | 109.4° |
| N4 | C3 | C4 | 132.6° | 134.7° |
| N4 | C3 | C2 | 106.8° | 107.1° |
| N4 | C5 | N5 | 108.4° | 110.0° |
| N4 | C5 | H14 | 125.8° | 125.0° |
| C3 | C4 | N1 | 121.5° | 118.5° |
| C4 | C3 | C2 | 120.5° | 118.2° |
| C4 | N1 | C1 | 118.8° | 121.2° |
| C3 | C2 | N5 | 108.1° | 106.0° |
| C3 | C2 | N2 | 120.9° | 119.1° |
| O2 | C8 | C7 | 110.0° | 110.5° |
| O2 | C8 | C9 | 111.5° | 110.5° |
| O2 | C8 | H9 | 112.6° | 110.5° |
| C8 | O2 | H10 | 109.5° | 114.0° |
| N6 | C11 | O7 | 123.4° | 120.0° |
| C11 | N6 | SAT | 124.6° | 120.0° |
| C11 | N6 | H5 | 117.7° | 120.0° |
| N6 | SAT | O6 | 106.8° | 106.4° |
| N6 | SAT | O4 | 112.5° | 107.3° |
| N6 | SAT | O5 | 110.0° | 106.4° |
| SAT | N6 | H5 | 117.7° | 120.0° |
| C5 | N5 | C2 | 108.3° | 107.4° |
| C5 | N5 | C6 | 128.0° | 126.3° |
| N5 | C5 | H14 | 125.8° | 125.0° |
| N1 | C1 | N2 | 118.3° | 122.5° |
| N1 | C1 | H15 | 120.8° | 118.8° |
| C7 | C8 | C9 | 99.8° | 104.2° |
| C8 | C7 | C6 | 103.9° | 102.1° |
| C8 | C7 | O3 | 109.2° | 110.9° |
| C7 | C8 | H9 | 111.5° | 110.5° |
| C8 | C7 | H11 | 110.8° | 110.9° |
| C8 | C9 | C10 | 110.9° | 109.9° |
| C8 | C9 | O1 | 103.1° | 107.3° |
| C8 | C9 | H8 | 111.7° | 110.0° |
| C9 | C8 | H9 | 110.8° | 110.5° |
| C9 | C10 | O4 | 108.8° | 109.5° |
| C10 | C9 | O1 | 106.1° | 109.9° |
| C9 | C10 | H6 | 109.6° | 109.4° |
| C9 | C10 | H7 | 109.7° | 109.5° |
| C10 | C9 | H8 | 111.7° | 109.8° |
| C10 | O4 | SAT | 121.8° | 114.0° |
| O4 | C10 | H6 | 109.7° | 109.5° |
| O4 | C10 | H7 | 109.6° | 109.5° |
| N5 | C2 | N2 | 131.0° | 134.9° |
| C2 | N5 | C6 | 123.7° | 126.3° |
| C2 | N2 | C1 | 119.9° | 120.6° |
| N5 | C6 | C7 | 113.6° | 110.6° |
| N5 | C6 | O1 | 106.2° | 110.6° |
| N5 | C6 | H13 | 110.0° | 110.7° |
| O6 | SAT | O4 | 110.5° | 106.4° |
| O6 | SAT | O5 | 109.1° | 123.1° |
| C6 | C7 | O3 | 110.8° | 110.9° |
| C7 | C6 | O1 | 106.3° | 103.5° |
| C6 | C7 | H11 | 110.3° | 110.9° |
| C7 | C6 | H13 | 109.6° | 110.6° |
| O3 | C7 | H11 | 111.6° | 110.9° |
| C7 | O3 | H12 | 109.5° | 114.0° |
| N2 | C1 | H15 | 120.9° | 118.7° |
| C9 | O1 | C6 | 108.4° | 107.0° |
| O1 | C9 | H8 | 113.0° | 109.9° |
| O4 | SAT | O5 | 107.9° | 106.4° |
| O1 | C6 | H13 | 111.0° | 110.6° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H16 | N3 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | N7 | C13 | C14 | 69.0° | 51.2° |
| O9 | N7 | C13 | O8 | 172.7° | 179.7° |
| O9 | N7 | C13 | C12 | 115.3° | 128.5° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | N7 | 177.4° | 180.0° |
| C15 | C14 | C13 | C12 | 1.8° | 0.3° |
| C14 | C15 | C16 | C17 | 1.2° | 0.0° |
| C14 | C15 | C16 | H3 | 178.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C14 | C13 | N7 | C12 | 175.8° | 179.7° |
| C14 | C13 | N7 | O8 | 103.7° | 129.2° |
| C14 | C13 | C12 | C17 | 1.5° | 0.6° |
| C14 | C13 | C12 | C11 | 177.8° | 179.7° |
| C13 | C14 | C15 | H2 | 179.6° | 180.0° |
| C15 | C16 | C17 | H3 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 1.4° | 0.3° |
| C16 | C15 | C14 | H1 | 179.6° | 179.9° |
| C15 | C16 | C17 | H4 | 178.6° | 180.0° |
| N7 | C13 | C12 | C17 | 176.8° | 179.8° |
| N7 | C13 | C12 | C11 | 2.5° | 0.1° |
| N7 | C13 | C14 | H1 | 2.6° | 0.0° |
| O8 | N7 | C13 | C12 | 72.0° | 51.2° |
| C13 | C12 | C17 | C16 | 0.1° | 0.5° |
| C13 | C12 | C17 | C11 | 179.4° | 179.7° |
| C13 | C12 | C11 | N6 | 6.0° | 173.1° |
| C13 | C12 | C11 | O7 | 177.9° | 7.0° |
| C12 | C13 | C14 | H1 | 178.2° | 179.7° |
| C13 | C12 | C17 | H4 | 179.9° | 179.7° |
| C16 | C17 | C12 | H4 | 180.0° | 179.7° |
| C16 | C17 | C12 | C11 | 179.5° | 179.8° |
| C17 | C16 | C15 | H2 | 178.9° | 180.0° |
| N3 | C4 | C3 | N4 | 1.8° | 0.0° |
| N3 | C4 | C3 | N1 | 178.2° | 179.9° |
| N3 | C4 | C3 | C2 | 178.9° | 179.7° |
| N3 | C4 | N1 | C1 | 178.9° | 179.7° |
| C4 | N3 | H16 | H17 | 120.0° | 180.0° |
| C17 | C12 | C11 | N6 | 174.7° | 6.6° |
| C17 | C12 | C11 | O7 | 1.4° | 173.3° |
| C12 | C17 | C16 | H3 | 178.6° | 179.8° |
| C12 | C11 | N6 | O7 | 176.0° | 180.0° |
| C12 | C11 | N6 | SAT | 178.1° | 180.0° |
| C11 | C12 | C17 | H4 | 0.5° | 0.0° |
| C12 | C11 | N6 | H5 | 1.9° | 0.1° |
| N4 | C3 | C4 | C2 | 177.1° | 179.8° |
| N4 | C3 | C4 | N1 | 176.4° | 179.9° |
| C3 | N4 | C5 | N5 | 0.6° | 0.0° |
| N4 | C3 | C2 | N5 | 1.6° | 0.4° |
| N4 | C3 | C2 | N2 | 177.3° | 180.0° |
| C3 | N4 | C5 | H14 | 179.3° | 180.0° |
| C5 | N4 | C3 | C4 | 178.8° | 180.0° |
| C5 | N4 | C3 | C2 | 1.4° | 0.2° |
| N4 | C5 | N5 | H14 | 180.0° | 180.0° |
| N4 | C5 | N5 | C2 | 0.4° | 0.3° |
| N4 | C5 | N5 | C6 | 178.5° | 180.0° |
| C3 | C4 | N1 | C1 | 0.8° | 0.3° |
| C4 | C3 | C2 | N5 | 179.4° | 179.8° |
| C4 | C3 | C2 | N2 | 0.4° | 0.2° |
| C3 | C4 | N3 | H16 | 178.2° | 0.0° |
| C3 | C4 | N3 | H17 | 58.2° | 180.0° |
| N1 | C4 | C3 | C2 | 0.7° | 0.4° |
| C4 | N1 | C1 | N2 | 0.6° | 0.1° |
| C4 | N1 | C1 | H15 | 179.4° | 179.8° |
| N1 | C4 | N3 | H16 | 0.0° | 179.9° |
| N1 | C4 | N3 | H17 | 120.0° | 0.1° |
| C3 | C2 | N5 | C5 | 1.3° | 0.4° |
| C3 | C2 | N5 | N2 | 178.8° | 179.5° |
| C3 | C2 | N5 | C6 | 179.5° | 179.9° |
| C3 | C2 | N2 | C1 | 0.3° | 0.1° |
| O2 | C8 | C7 | C9 | 117.3° | 118.7° |
| O2 | C8 | C7 | H9 | 125.6° | 122.7° |
| O2 | C8 | C9 | H9 | 126.2° | 122.6° |
| O2 | C8 | C9 | C10 | 88.8° | 119.8° |
| O2 | C8 | C7 | C6 | 155.8° | 97.8° |
| O2 | C8 | C7 | O3 | 37.5° | 20.4° |
| O2 | C8 | C9 | O1 | 158.0° | 120.7° |
| O2 | C8 | C9 | H8 | 36.4° | 1.2° |
| O2 | C8 | C7 | H11 | 85.8° | 144.0° |
| C11 | N6 | SAT | H5 | 180.0° | 179.9° |
| C11 | N6 | SAT | O6 | 176.4° | 48.6° |
| C11 | N6 | SAT | O4 | 55.0° | 64.9° |
| C11 | N6 | SAT | O5 | 65.3° | 178.5° |
| O7 | C11 | N6 | SAT | 5.9° | 0.1° |
| O7 | C11 | N6 | H5 | 174.0° | 180.0° |
| N6 | SAT | O4 | C10 | 35.4° | 75.0° |
| N6 | SAT | O6 | O4 | 122.6° | 114.1° |
| N6 | SAT | O6 | O5 | 118.9° | 122.9° |
| N6 | SAT | O4 | O5 | 121.5° | 113.6° |
| C5 | N5 | C2 | C6 | 178.2° | 179.7° |
| C5 | N5 | C2 | N2 | 177.5° | 179.9° |
| C5 | N5 | C6 | C7 | 104.5° | 94.9° |
| C5 | N5 | C6 | O1 | 12.0° | 19.1° |
| C5 | N5 | C6 | H13 | 132.2° | 142.1° |
| N1 | C1 | N2 | C2 | 0.4° | 0.1° |
| N1 | C1 | N2 | H15 | 180.0° | 179.9° |
| C7 | C8 | C9 | H9 | 117.6° | 118.6° |
| C7 | C8 | C9 | C10 | 155.0° | 121.5° |
| C8 | C7 | C6 | N5 | 94.3° | 155.5° |
| C8 | C7 | C6 | O3 | 117.2° | 118.1° |
| C8 | C7 | C6 | H11 | 118.8° | 118.2° |
| C8 | C7 | O3 | H11 | 122.8° | 123.7° |
| C7 | C8 | C9 | O1 | 41.8° | 2.0° |
| C8 | C7 | C6 | O1 | 22.1° | 37.1° |
| C7 | C8 | C9 | H8 | 79.7° | 117.5° |
| C7 | C8 | O2 | H10 | 180.0° | 61.5° |
| C8 | C7 | O3 | H12 | 180.0° | 61.5° |
| C8 | C7 | C6 | H13 | 142.2° | 81.4° |
| C8 | C9 | C10 | O1 | 111.3° | 117.9° |
| C8 | C9 | C10 | H8 | 125.3° | 121.1° |
| C8 | C9 | C10 | O4 | 178.0° | 175.7° |
| C9 | C8 | C7 | C6 | 38.4° | 20.9° |
| C9 | C8 | C7 | O3 | 79.8° | 139.1° |
| C8 | C9 | O1 | H8 | 120.7° | 119.5° |
| C8 | C9 | O1 | C6 | 29.6° | 26.5° |
| C8 | C9 | C10 | H6 | 58.1° | 64.3° |
| C8 | C9 | C10 | H7 | 62.2° | 55.6° |
| C9 | C8 | O2 | H10 | 70.2° | 176.2° |
| C9 | C8 | C7 | H11 | 156.9° | 97.3° |
| C9 | C10 | O4 | H6 | 119.9° | 119.9° |
| C9 | C10 | O4 | H7 | 119.9° | 120.1° |
| C10 | C9 | O1 | H8 | 122.7° | 121.0° |
| C9 | C10 | O4 | SAT | 161.8° | 180.0° |
| C10 | C9 | O1 | C6 | 146.2° | 146.0° |
| C9 | C10 | H6 | H7 | 120.3° | 120.0° |
| C10 | C9 | C8 | H9 | 37.4° | 2.8° |
| C10 | O4 | SAT | O6 | 83.9° | 171.5° |
| O4 | C10 | C9 | O1 | 70.8° | 66.4° |
| C10 | O4 | SAT | O5 | 156.9° | 38.6° |
| O4 | C10 | H6 | H7 | 120.3° | 120.1° |
| O4 | C10 | C9 | H8 | 52.7° | 54.6° |
| C2 | N5 | C6 | C7 | 77.6° | 84.7° |
| N5 | C2 | N2 | C1 | 179.0° | 179.4° |
| C2 | N5 | C6 | O1 | 165.9° | 161.3° |
| C2 | N5 | C6 | H13 | 45.7° | 38.3° |
| C2 | N5 | C5 | H14 | 179.6° | 179.7° |
| N2 | C2 | N5 | C6 | 0.7° | 0.4° |
| C2 | N2 | C1 | H15 | 179.6° | 180.0° |
| N5 | C6 | C7 | O1 | 116.4° | 118.5° |
| N5 | C6 | C7 | H13 | 123.5° | 123.0° |
| N5 | C6 | C7 | O3 | 148.6° | 86.3° |
| N5 | C6 | O1 | C9 | 126.5° | 158.6° |
| N5 | C6 | O1 | H13 | 119.6° | 123.0° |
| N5 | C6 | C7 | H11 | 24.5° | 37.3° |
| C6 | N5 | C5 | H14 | 1.5° | 0.1° |
| O6 | SAT | O4 | O5 | 119.2° | 132.9° |
| O6 | SAT | N6 | H5 | 3.6° | 131.5° |
| C6 | C7 | O3 | H11 | 123.3° | 123.7° |
| C7 | C6 | O1 | C9 | 5.2° | 40.1° |
| C7 | C6 | O1 | H13 | 119.1° | 118.5° |
| C6 | C7 | C8 | H9 | 78.6° | 139.6° |
| C6 | C7 | O3 | H12 | 66.1° | 174.2° |
| O3 | C7 | C6 | O1 | 95.0° | 155.2° |
| O3 | C7 | C8 | H9 | 163.1° | 102.3° |
| O3 | C7 | C6 | H13 | 25.0° | 36.7° |
| O1 | C9 | C10 | H6 | 169.3° | 53.5° |
| O1 | C9 | C10 | H7 | 49.1° | 173.5° |
| O1 | C9 | C8 | H9 | 75.8° | 116.7° |
| C9 | O1 | C6 | H13 | 114.0° | 78.4° |
| O4 | SAT | N6 | H5 | 125.0° | 115.0° |
| SAT | O4 | C10 | H6 | 78.3° | 60.0° |
| SAT | O4 | C10 | H7 | 41.9° | 60.0° |
| O5 | SAT | N6 | H5 | 114.8° | 1.4° |
| C6 | O1 | C9 | H8 | 91.1° | 93.0° |
| O1 | C6 | C7 | H11 | 140.9° | 81.2° |
| H1 | C14 | C15 | H2 | 0.4° | 0.0° |
| H2 | C15 | C16 | H3 | 1.1° | 0.1° |
| H3 | C16 | C17 | H4 | 1.4° | 0.1° |
| H6 | C10 | C9 | H8 | 67.2° | 174.6° |
| H7 | C10 | C9 | H8 | 172.6° | 65.5° |
| H8 | C9 | C8 | H9 | 162.7° | 123.9° |
| H9 | C8 | O2 | H10 | 55.0° | 61.2° |
| H9 | C8 | C7 | H11 | 39.9° | 21.3° |
| H11 | C7 | O3 | H12 | 57.2° | 62.2° |
| H11 | C7 | C6 | H13 | 99.0° | 160.3° |
