B1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C5 | trip | 1.14Å | 1.55Å | |
| C5 | C6 | sing | 1.43Å | 1.54Å | |
| C8 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| N7 | C3 | sing | 1.38Å | 1.33Å | |
| C11 | C12 | sing | 1.48Å | 1.41Å | |
| N6 | C2 | sing | 1.35Å | 1.33Å | Aromatic |
| N6 | C4 | doub | 1.30Å | 1.30Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.33Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.33Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| O6 | C15 | sing | 1.43Å | 1.45Å | |
| N1 | C18 | sing | 1.32Å | 1.38Å | Aromatic |
| N4 | C12 | sing | 1.35Å | 1.38Å | |
| N4 | S1 | sing | 1.66Å | 1.57Å | |
| C12 | O1 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.55Å | 1.45Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C1 | N5 | sing | 1.37Å | 1.31Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | O4 | sing | 1.43Å | 1.42Å | |
| N5 | C17 | sing | 1.46Å | 1.49Å | |
| O3 | S1 | doub | 1.42Å | 1.51Å | |
| C16 | C17 | sing | 1.55Å | 1.51Å | |
| C16 | O7 | sing | 1.43Å | 1.44Å | |
| C18 | N2 | doub | 1.32Å | 1.39Å | Aromatic |
| C14 | O5 | sing | 1.44Å | 1.42Å | |
| S1 | O4 | sing | 1.52Å | 1.56Å | |
| S1 | O2 | doub | 1.42Å | 1.52Å | |
| C17 | O5 | sing | 1.44Å | 1.40Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| O6 | H16 | sing | 0.97Å | 0.95Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| O7 | H18 | sing | 0.97Å | 0.95Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| N7 | H21 | sing | 0.97Å | 1.00Å | |
| N7 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C5 | C6 | 176.8° | 180.0° |
| C5 | C6 | C8 | 129.3° | 120.1° |
| C5 | C6 | C7 | 111.1° | 120.1° |
| C6 | C8 | C9 | 120.7° | 120.1° |
| C8 | C6 | C7 | 119.6° | 119.8° |
| C6 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | C10 | 118.3° | 120.3° |
| C9 | C8 | H8 | 119.6° | 119.9° |
| C8 | C9 | H9 | 120.8° | 119.8° |
| C6 | C7 | C11 | 121.3° | 119.7° |
| C6 | C7 | H7 | 119.3° | 120.2° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C10 | C9 | H9 | 120.9° | 119.8° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C7 | C11 | C10 | 119.8° | 119.8° |
| C7 | C11 | C12 | 115.4° | 120.1° |
| C11 | C7 | H7 | 119.3° | 120.1° |
| C10 | C11 | C12 | 124.8° | 120.1° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| N7 | C3 | C2 | 116.2° | 120.8° |
| N7 | C3 | N1 | 122.5° | 120.8° |
| C3 | N7 | H21 | 109.5° | 120.0° |
| C3 | N7 | H22 | 109.5° | 120.1° |
| C11 | C12 | N4 | 112.8° | 120.0° |
| C11 | C12 | O1 | 121.3° | 120.0° |
| C2 | N6 | C4 | 107.2° | 109.4° |
| N6 | C2 | C3 | 131.1° | 134.7° |
| N6 | C2 | C1 | 108.6° | 107.2° |
| N6 | C4 | N5 | 109.0° | 110.0° |
| N6 | C4 | H1 | 125.5° | 125.0° |
| C2 | C3 | N1 | 121.4° | 118.4° |
| C3 | C2 | C1 | 120.3° | 118.2° |
| C3 | N1 | C18 | 118.5° | 121.2° |
| C2 | C1 | N5 | 107.8° | 106.0° |
| C2 | C1 | N2 | 122.2° | 119.1° |
| C4 | N5 | C1 | 107.4° | 107.4° |
| C4 | N5 | C17 | 130.2° | 126.3° |
| N5 | C4 | H1 | 125.5° | 125.0° |
| O6 | C15 | C16 | 111.0° | 110.5° |
| O6 | C15 | C14 | 110.5° | 110.5° |
| O6 | C15 | H15 | 112.2° | 110.5° |
| C15 | O6 | H16 | 109.5° | 114.0° |
| N1 | C18 | N2 | 119.6° | 122.5° |
| N1 | C18 | H20 | 120.2° | 118.7° |
| C12 | N4 | S1 | 127.3° | 120.0° |
| N4 | C12 | O1 | 125.9° | 120.0° |
| C12 | N4 | H11 | 116.4° | 120.0° |
| N4 | S1 | O3 | 105.3° | 106.4° |
| N4 | S1 | O4 | 112.9° | 107.2° |
| N4 | S1 | O2 | 107.1° | 106.4° |
| S1 | N4 | H11 | 116.4° | 120.0° |
| C16 | C15 | C14 | 99.2° | 104.2° |
| C15 | C16 | C17 | 103.4° | 102.1° |
| C15 | C16 | O7 | 108.7° | 110.9° |
| C16 | C15 | H15 | 112.1° | 110.5° |
| C15 | C16 | H17 | 111.8° | 110.9° |
| C15 | C14 | C13 | 109.1° | 109.9° |
| C15 | C14 | O5 | 103.3° | 107.3° |
| C15 | C14 | H14 | 112.8° | 110.0° |
| C14 | C15 | H15 | 111.1° | 110.5° |
| N5 | C1 | N2 | 130.0° | 134.9° |
| C1 | N5 | C17 | 122.3° | 126.3° |
| C1 | N2 | C18 | 118.0° | 120.6° |
| C14 | C13 | O4 | 110.1° | 109.5° |
| C13 | C14 | O5 | 103.6° | 109.9° |
| C14 | C13 | H12 | 109.3° | 109.5° |
| C14 | C13 | H13 | 109.3° | 109.5° |
| C13 | C14 | H14 | 112.7° | 109.8° |
| C13 | O4 | S1 | 118.3° | 114.0° |
| O4 | C13 | H12 | 109.3° | 109.4° |
| O4 | C13 | H13 | 109.3° | 109.4° |
| N5 | C17 | C16 | 116.5° | 110.6° |
| N5 | C17 | O5 | 104.7° | 110.6° |
| N5 | C17 | H19 | 109.2° | 110.7° |
| O3 | S1 | O4 | 109.8° | 106.4° |
| O3 | S1 | O2 | 111.6° | 123.1° |
| C17 | C16 | O7 | 109.6° | 110.9° |
| C16 | C17 | O5 | 106.9° | 103.5° |
| C17 | C16 | H17 | 110.9° | 110.9° |
| C16 | C17 | H19 | 109.0° | 110.6° |
| O7 | C16 | H17 | 112.0° | 110.8° |
| C16 | O7 | H18 | 109.5° | 114.0° |
| N2 | C18 | H20 | 120.2° | 118.7° |
| C14 | O5 | C17 | 107.1° | 107.0° |
| O5 | C14 | H14 | 114.5° | 109.9° |
| O4 | S1 | O2 | 110.1° | 106.4° |
| O5 | C17 | H19 | 110.5° | 110.6° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H21 | N7 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C5 | C6 | C8 | 2.3° | 9.7° |
| N3 | C5 | C6 | C7 | 176.0° | 170.1° |
| C5 | C6 | C8 | C7 | 178.2° | 179.7° |
| C5 | C6 | C8 | C9 | 179.9° | 180.0° |
| C5 | C6 | C7 | C11 | 179.6° | 180.0° |
| C5 | C6 | C7 | H7 | 0.4° | 0.0° |
| C5 | C6 | C8 | H8 | 0.1° | 0.0° |
| C6 | C8 | C9 | H8 | 180.0° | 179.9° |
| C6 | C8 | C9 | C10 | 1.0° | 0.1° |
| C8 | C6 | C7 | C11 | 1.1° | 0.2° |
| C8 | C6 | C7 | H7 | 178.9° | 179.7° |
| C6 | C8 | C9 | H9 | 179.0° | 179.9° |
| C9 | C8 | C6 | C7 | 1.7° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.2° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C6 | C7 | C11 | H7 | 180.0° | 179.9° |
| C6 | C7 | C11 | C10 | 0.3° | 0.1° |
| C6 | C7 | C11 | C12 | 177.8° | 180.0° |
| C7 | C6 | C8 | H8 | 178.3° | 179.8° |
| C9 | C10 | C11 | C7 | 1.0° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 178.3° | 179.8° |
| C10 | C9 | C8 | H8 | 179.0° | 180.0° |
| C7 | C11 | C10 | C12 | 177.3° | 179.9° |
| C7 | C11 | C12 | N4 | 12.2° | 180.0° |
| C7 | C11 | C12 | O1 | 164.9° | 0.1° |
| C7 | C11 | C10 | H10 | 179.0° | 180.0° |
| C10 | C11 | C12 | N4 | 170.4° | 0.1° |
| C10 | C11 | C12 | O1 | 12.5° | 180.0° |
| C10 | C11 | C7 | H7 | 179.7° | 180.0° |
| C11 | C10 | C9 | H9 | 179.6° | 179.6° |
| N7 | C3 | C2 | N6 | 1.5° | 0.1° |
| N7 | C3 | C2 | N1 | 179.1° | 180.0° |
| N7 | C3 | C2 | C1 | 179.7° | 180.0° |
| N7 | C3 | N1 | C18 | 179.3° | 180.0° |
| C3 | N7 | H21 | H22 | 120.0° | 180.0° |
| C11 | C12 | N4 | O1 | 177.0° | 179.9° |
| C11 | C12 | N4 | S1 | 173.0° | 180.0° |
| C12 | C11 | C7 | H7 | 2.2° | 0.1° |
| C12 | C11 | C10 | H10 | 1.7° | 0.1° |
| C11 | C12 | N4 | H11 | 7.0° | 0.1° |
| N6 | C2 | C3 | C1 | 178.2° | 179.9° |
| N6 | C2 | C3 | N1 | 177.6° | 180.0° |
| C2 | N6 | C4 | N5 | 1.0° | 0.5° |
| N6 | C2 | C1 | N5 | 1.4° | 0.0° |
| N6 | C2 | C1 | N2 | 178.1° | 179.8° |
| C2 | N6 | C4 | H1 | 179.0° | 180.0° |
| C4 | N6 | C2 | C3 | 178.6° | 179.7° |
| C4 | N6 | C2 | C1 | 0.3° | 0.3° |
| N6 | C4 | N5 | H1 | 180.0° | 179.5° |
| N6 | C4 | N5 | C1 | 1.9° | 0.5° |
| N6 | C4 | N5 | C17 | 178.0° | 179.6° |
| C2 | C3 | N1 | C18 | 0.2° | 0.0° |
| C3 | C2 | C1 | N5 | 180.0° | 180.0° |
| C3 | C2 | C1 | N2 | 0.5° | 0.2° |
| C2 | C3 | N7 | H21 | 179.1° | 0.0° |
| C2 | C3 | N7 | H22 | 59.1° | 180.0° |
| N1 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | N1 | C18 | N2 | 0.1° | 0.3° |
| C3 | N1 | C18 | H20 | 179.9° | 180.0° |
| N1 | C3 | N7 | H21 | 0.0° | 179.9° |
| N1 | C3 | N7 | H22 | 120.0° | 0.0° |
| C2 | C1 | N5 | C4 | 2.0° | 0.3° |
| C2 | C1 | N5 | N2 | 179.4° | 179.7° |
| C2 | C1 | N5 | C17 | 178.5° | 179.8° |
| C2 | C1 | N2 | C18 | 0.2° | 0.4° |
| C4 | N5 | C1 | C17 | 176.5° | 179.9° |
| C4 | N5 | C1 | N2 | 177.4° | 180.0° |
| C4 | N5 | C17 | C16 | 105.8° | 95.1° |
| C4 | N5 | C17 | O5 | 11.9° | 19.0° |
| C4 | N5 | C17 | H19 | 130.2° | 141.9° |
| O6 | C15 | C16 | C14 | 116.2° | 118.7° |
| O6 | C15 | C16 | H15 | 126.5° | 122.7° |
| O6 | C15 | C14 | H15 | 125.2° | 122.6° |
| O6 | C15 | C14 | C13 | 89.3° | 119.8° |
| O6 | C15 | C16 | C17 | 155.0° | 97.8° |
| O6 | C15 | C16 | O7 | 38.5° | 20.4° |
| O6 | C15 | C14 | O5 | 160.9° | 120.7° |
| O6 | C15 | C14 | H14 | 36.8° | 1.2° |
| O6 | C15 | C16 | H17 | 85.6° | 144.0° |
| N1 | C18 | N2 | C1 | 0.1° | 0.5° |
| N1 | C18 | N2 | H20 | 180.0° | 179.7° |
| C12 | N4 | S1 | H11 | 180.0° | 179.9° |
| C12 | N4 | S1 | O3 | 172.0° | 48.5° |
| C12 | N4 | S1 | O4 | 68.2° | 65.0° |
| C12 | N4 | S1 | O2 | 53.1° | 178.6° |
| S1 | N4 | C12 | O1 | 4.0° | 0.1° |
| N4 | S1 | O4 | C13 | 20.1° | 75.0° |
| N4 | S1 | O3 | O4 | 121.9° | 114.1° |
| N4 | S1 | O3 | O2 | 115.8° | 122.9° |
| N4 | S1 | O4 | O2 | 119.6° | 113.6° |
| O1 | C12 | N4 | H11 | 176.0° | 180.0° |
| C16 | C15 | C14 | H15 | 118.1° | 118.6° |
| C16 | C15 | C14 | C13 | 154.0° | 121.4° |
| C15 | C16 | C17 | N5 | 95.2° | 155.6° |
| C15 | C16 | C17 | O7 | 115.8° | 118.2° |
| C15 | C16 | C17 | H17 | 120.0° | 118.2° |
| C15 | C16 | O7 | H17 | 124.0° | 123.7° |
| C16 | C15 | C14 | O5 | 44.3° | 2.0° |
| C15 | C16 | C17 | O5 | 21.4° | 37.1° |
| C16 | C15 | C14 | H14 | 79.9° | 117.5° |
| C16 | C15 | O6 | H16 | 180.0° | 61.4° |
| C15 | C16 | O7 | H18 | 180.0° | 61.5° |
| C15 | C16 | C17 | H19 | 140.8° | 81.4° |
| C15 | C14 | C13 | O5 | 109.6° | 117.9° |
| C15 | C14 | C13 | H14 | 126.1° | 121.2° |
| C15 | C14 | C13 | O4 | 164.2° | 175.7° |
| C14 | C15 | C16 | C17 | 38.8° | 20.9° |
| C14 | C15 | C16 | O7 | 77.7° | 139.1° |
| C15 | C14 | O5 | H14 | 123.0° | 119.6° |
| C15 | C14 | O5 | C17 | 32.1° | 26.5° |
| C15 | C14 | C13 | H12 | 44.2° | 64.3° |
| C15 | C14 | C13 | H13 | 75.6° | 55.7° |
| C14 | C15 | O6 | H16 | 70.9° | 176.2° |
| C14 | C15 | C16 | H17 | 158.1° | 97.3° |
| C1 | N5 | C17 | C16 | 78.5° | 85.0° |
| N5 | C1 | N2 | C18 | 179.5° | 179.9° |
| C1 | N5 | C17 | O5 | 163.7° | 160.9° |
| C1 | N5 | C4 | H1 | 178.2° | 180.0° |
| C1 | N5 | C17 | H19 | 45.4° | 38.0° |
| N2 | C1 | N5 | C17 | 0.9° | 0.1° |
| C1 | N2 | C18 | H20 | 179.9° | 179.8° |
| C14 | C13 | O4 | H12 | 120.1° | 119.9° |
| C14 | C13 | O4 | H13 | 120.1° | 120.0° |
| C13 | C14 | O5 | H14 | 123.2° | 121.0° |
| C14 | C13 | O4 | S1 | 155.0° | 180.0° |
| C13 | C14 | O5 | C17 | 145.9° | 145.9° |
| C14 | C13 | H12 | H13 | 119.7° | 120.1° |
| C13 | C14 | C15 | H15 | 35.9° | 2.8° |
| C13 | O4 | S1 | O3 | 97.1° | 171.4° |
| O4 | C13 | C14 | O5 | 86.2° | 66.4° |
| C13 | O4 | S1 | O2 | 139.7° | 38.5° |
| O4 | C13 | H12 | H13 | 119.7° | 120.0° |
| O4 | C13 | C14 | H14 | 38.1° | 54.6° |
| N5 | C17 | C16 | O5 | 116.6° | 118.5° |
| N5 | C17 | C16 | H19 | 124.0° | 123.0° |
| N5 | C17 | C16 | O7 | 149.0° | 86.3° |
| N5 | C17 | O5 | C14 | 131.5° | 158.6° |
| N5 | C17 | O5 | H19 | 117.4° | 123.0° |
| C17 | N5 | C4 | H1 | 2.0° | 0.1° |
| N5 | C17 | C16 | H17 | 24.8° | 37.3° |
| O3 | S1 | O4 | O2 | 123.2° | 132.9° |
| O3 | S1 | N4 | H11 | 8.0° | 131.4° |
| C17 | C16 | O7 | H17 | 123.6° | 123.6° |
| C16 | C17 | O5 | C14 | 7.4° | 40.1° |
| C16 | C17 | O5 | H19 | 118.4° | 118.5° |
| C17 | C16 | C15 | H15 | 78.5° | 139.5° |
| C17 | C16 | O7 | H18 | 67.6° | 174.2° |
| O7 | C16 | C17 | O5 | 94.4° | 155.2° |
| O7 | C16 | C15 | H15 | 165.0° | 102.3° |
| O7 | C16 | C17 | H19 | 25.0° | 36.8° |
| O5 | C14 | C13 | H12 | 153.7° | 53.5° |
| O5 | C14 | C13 | H13 | 33.9° | 173.6° |
| O5 | C14 | C15 | H15 | 73.8° | 116.6° |
| C14 | O5 | C17 | H19 | 111.0° | 78.4° |
| O4 | S1 | N4 | H11 | 111.8° | 115.0° |
| S1 | O4 | C13 | H12 | 84.9° | 60.0° |
| S1 | O4 | C13 | H13 | 34.9° | 60.0° |
| O2 | S1 | N4 | H11 | 126.9° | 1.5° |
| C17 | O5 | C14 | H14 | 90.9° | 93.1° |
| O5 | C17 | C16 | H17 | 141.4° | 81.2° |
| H8 | C8 | C9 | H9 | 1.0° | 0.1° |
| H9 | C9 | C10 | H10 | 0.3° | 0.1° |
| H12 | C13 | C14 | H14 | 82.0° | 174.5° |
| H13 | C13 | C14 | H14 | 158.2° | 65.4° |
| H14 | C14 | C15 | H15 | 162.0° | 123.9° |
| H15 | C15 | O6 | H16 | 53.6° | 61.2° |
| H15 | C15 | C16 | H17 | 40.8° | 21.3° |
| H17 | C16 | O7 | H18 | 56.0° | 62.2° |
| H17 | C16 | C17 | H19 | 99.2° | 160.4° |
