BX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C12 | N2 | sing | 1.37Å | 1.35Å | |
| N2 | C13 | sing | 1.46Å | 1.44Å | |
| N2 | C11 | sing | 1.35Å | 1.36Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C12 | doub | 1.30Å | 1.29Å | |
| N3 | C10 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | C12 | sing | 1.37Å | 1.35Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C10 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C21 | doub | 1.32Å | 1.35Å | Aromatic |
| N5 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C23 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C14 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.52Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C19 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | C18 | sing | 1.48Å | 1.46Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.9° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| C1 | C2 | H2A | 108.3° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | N1 | C7 | 117.7° | 121.7° |
| N1 | C3 | C2 | 117.9° | 119.6° |
| N1 | C3 | C4 | 122.5° | 120.8° |
| N1 | C7 | C6 | 122.8° | 120.8° |
| N1 | C7 | C8 | 117.1° | 119.6° |
| O1 | C11 | N2 | 126.0° | 127.4° |
| O1 | C11 | C10 | 127.3° | 127.4° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C3 | C2 | H2A | 108.4° | 109.5° |
| C2 | C3 | C4 | 119.6° | 119.6° |
| H2 | C2 | H2A | 110.6° | 109.5° |
| C12 | N2 | C13 | 127.7° | 124.7° |
| C12 | N2 | C11 | 108.8° | 110.7° |
| N2 | C12 | N3 | 116.3° | 112.8° |
| N2 | C12 | N4 | 121.8° | 123.6° |
| C13 | N2 | C11 | 123.5° | 124.7° |
| N2 | C13 | H13 | 109.5° | 109.5° |
| N2 | C13 | H13A | 109.5° | 109.5° |
| N2 | C13 | H13B | 109.5° | 109.5° |
| N2 | C11 | C10 | 106.7° | 105.1° |
| C3 | C4 | C5 | 120.2° | 119.2° |
| C3 | C4 | H4 | 119.9° | 120.4° |
| C12 | N3 | C10 | 106.5° | 107.5° |
| N3 | C12 | N4 | 121.6° | 123.6° |
| N3 | C10 | C5 | 111.1° | 110.5° |
| N3 | C10 | C14 | 110.1° | 110.5° |
| N3 | C10 | C11 | 101.2° | 103.9° |
| C5 | C4 | H4 | 119.9° | 120.4° |
| C4 | C5 | C10 | 120.4° | 120.8° |
| C4 | C5 | C6 | 117.2° | 118.4° |
| C12 | N4 | HN4 | 120.0° | 120.0° |
| C12 | N4 | HN4A | 120.0° | 120.0° |
| HN4 | N4 | HN4A | 120.0° | 120.0° |
| C10 | C5 | C6 | 122.4° | 120.8° |
| C5 | C10 | C14 | 110.8° | 110.5° |
| C5 | C10 | C11 | 113.7° | 110.5° |
| C5 | C6 | C7 | 119.7° | 119.2° |
| C5 | C6 | H6 | 120.2° | 120.4° |
| C21 | N5 | C22 | 115.9° | 120.9° |
| N5 | C21 | C20 | 124.8° | 119.0° |
| N5 | C21 | H21 | 117.6° | 120.5° |
| N5 | C22 | N6 | 125.4° | 122.0° |
| N5 | C22 | H22 | 117.3° | 118.9° |
| C7 | C6 | H6 | 120.1° | 120.4° |
| C6 | C7 | C8 | 120.2° | 119.6° |
| C22 | N6 | C23 | 115.8° | 120.9° |
| N6 | C22 | H22 | 117.3° | 119.0° |
| N6 | C23 | C20 | 124.8° | 119.0° |
| N6 | C23 | H23 | 117.6° | 120.5° |
| C7 | C8 | C9 | 112.0° | 109.4° |
| C7 | C8 | H8 | 108.6° | 109.5° |
| C7 | C8 | H8A | 108.6° | 109.4° |
| C9 | C8 | H8 | 108.6° | 109.5° |
| C9 | C8 | H8A | 108.6° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| H8 | C8 | H8A | 110.3° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| C14 | C10 | C11 | 109.4° | 110.6° |
| C10 | C14 | C19 | 118.2° | 119.9° |
| C10 | C14 | C15 | 124.0° | 119.9° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C19 | C14 | C15 | 117.8° | 120.2° |
| C14 | C19 | C18 | 122.6° | 119.8° |
| C14 | C19 | H19 | 118.7° | 120.1° |
| C14 | C15 | C16 | 120.3° | 120.2° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | C17 | 121.0° | 120.2° |
| C15 | C16 | H16 | 119.5° | 119.9° |
| C17 | C16 | H16 | 119.5° | 119.9° |
| C16 | C17 | C18 | 120.4° | 119.8° |
| C16 | C17 | H17 | 119.8° | 120.1° |
| C18 | C17 | H17 | 119.8° | 120.1° |
| C17 | C18 | C20 | 121.6° | 120.1° |
| C17 | C18 | C19 | 117.9° | 119.8° |
| C20 | C18 | C19 | 120.4° | 120.1° |
| C18 | C20 | C21 | 123.3° | 120.9° |
| C18 | C20 | C23 | 123.4° | 120.9° |
| C18 | C19 | H19 | 118.7° | 120.0° |
| C21 | C20 | C23 | 113.3° | 118.1° |
| C20 | C21 | H21 | 117.6° | 120.5° |
| C20 | C23 | H23 | 117.6° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | N1 | 2.9° | 55.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 118.6° | 120.0° |
| C1 | C2 | C3 | C4 | 177.1° | 125.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 60.0° | 60.0° |
| H1 | C1 | C2 | H2A | 60.0° | 60.0° |
| H1A | C1 | C2 | C3 | 60.0° | 60.0° |
| H1A | C1 | C2 | H2 | 60.0° | 60.0° |
| H1A | C1 | C2 | H2A | 180.0° | 180.0° |
| H1B | C1 | C2 | C3 | 60.0° | 60.0° |
| H1B | C1 | C2 | H2 | 180.0° | 180.0° |
| H1B | C1 | C2 | H2A | 60.0° | 60.0° |
| N1 | C3 | C2 | C4 | 180.0° | 180.0° |
| N1 | C3 | C2 | H2 | 122.9° | 175.0° |
| N1 | C3 | C2 | H2A | 117.1° | 65.0° |
| N1 | C3 | C4 | C5 | 0.0° | 0.0° |
| N1 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | N1 | C7 | C6 | 0.0° | 0.0° |
| C3 | N1 | C7 | C8 | 180.0° | 180.0° |
| C7 | N1 | C3 | C2 | 180.0° | 180.0° |
| C7 | N1 | C3 | C4 | 0.0° | 0.0° |
| N1 | C7 | C6 | C5 | 0.1° | 0.0° |
| N1 | C7 | C6 | C8 | 179.9° | 179.9° |
| N1 | C7 | C6 | H6 | 179.9° | 180.0° |
| N1 | C7 | C8 | C9 | 72.4° | 55.1° |
| N1 | C7 | C8 | H8 | 167.5° | 65.0° |
| N1 | C7 | C8 | H8A | 47.5° | 175.0° |
| O1 | C11 | N2 | C12 | 179.2° | 179.7° |
| O1 | C11 | N2 | C13 | 1.3° | 0.1° |
| O1 | C11 | N2 | C10 | 178.3° | 180.0° |
| O1 | C11 | C10 | N3 | 175.4° | 179.8° |
| O1 | C11 | C10 | C5 | 65.4° | 61.6° |
| O1 | C11 | C10 | C14 | 59.2° | 61.2° |
| C3 | C2 | H2 | H2A | 118.6° | 120.0° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 0.0° | 0.1° |
| H2 | C2 | C3 | C4 | 57.1° | 5.0° |
| H2A | C2 | C3 | C4 | 62.9° | 115.0° |
| C12 | N2 | C13 | C11 | 179.4° | 179.6° |
| N2 | C12 | N3 | N4 | 173.4° | 179.8° |
| N2 | C12 | N3 | C10 | 7.2° | 0.1° |
| N2 | C12 | N4 | HN4 | 173.0° | 179.8° |
| N2 | C12 | N4 | HN4A | 6.9° | 0.2° |
| C12 | N2 | C11 | C10 | 0.9° | 0.2° |
| C12 | N2 | C13 | H13 | 180.0° | 90.3° |
| C12 | N2 | C13 | H13A | 60.0° | 29.6° |
| C12 | N2 | C13 | H13B | 60.0° | 149.7° |
| C13 | N2 | C12 | N3 | 175.1° | 179.9° |
| C13 | N2 | C12 | N4 | 11.5° | 0.2° |
| C13 | N2 | C11 | C10 | 179.6° | 179.9° |
| N2 | C13 | H13 | H13A | 120.0° | 120.0° |
| N2 | C13 | H13 | H13B | 120.0° | 120.0° |
| N2 | C13 | H13A | H13B | 120.0° | 120.1° |
| C11 | N2 | C12 | N3 | 5.4° | 0.3° |
| N2 | C11 | C10 | N3 | 2.9° | 0.1° |
| C11 | N2 | C12 | N4 | 168.0° | 179.9° |
| N2 | C11 | C10 | C5 | 116.4° | 118.5° |
| N2 | C11 | C10 | C14 | 119.1° | 118.8° |
| C11 | N2 | C13 | H13 | 0.6° | 90.0° |
| C11 | N2 | C13 | H13A | 119.4° | 150.0° |
| C11 | N2 | C13 | H13B | 120.6° | 29.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C10 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C12 | N4 | HN4 | 0.0° | 0.0° |
| N3 | C12 | N4 | HN4A | 180.0° | 180.0° |
| C12 | N3 | C10 | C5 | 115.4° | 118.6° |
| C12 | N3 | C10 | C14 | 121.4° | 118.7° |
| C12 | N3 | C10 | C11 | 5.7° | 0.0° |
| N3 | C10 | C5 | C4 | 40.6° | 15.7° |
| C10 | N3 | C12 | N4 | 166.2° | 180.0° |
| N3 | C10 | C5 | C14 | 122.8° | 122.7° |
| N3 | C10 | C5 | C11 | 113.4° | 114.5° |
| N3 | C10 | C5 | C6 | 139.6° | 164.3° |
| N3 | C10 | C14 | C11 | 110.4° | 114.5° |
| N3 | C10 | C14 | C19 | 51.8° | 165.2° |
| N3 | C10 | C14 | C15 | 128.3° | 15.1° |
| C4 | C5 | C10 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C10 | C14 | 82.2° | 107.0° |
| C4 | C5 | C10 | C11 | 154.0° | 130.2° |
| H4 | C4 | C5 | C10 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| C12 | N4 | HN4 | HN4A | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 179.9° | 180.0° |
| C10 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C10 | C14 | C11 | 126.2° | 122.8° |
| C5 | C10 | C14 | C19 | 175.2° | 72.1° |
| C5 | C10 | C14 | C15 | 4.9° | 107.5° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 180.0° | 180.0° |
| C6 | C5 | C10 | C14 | 97.6° | 73.0° |
| C6 | C5 | C10 | C11 | 26.2° | 49.8° |
| C21 | N5 | C22 | N6 | 0.3° | 0.1° |
| N5 | C21 | C20 | C18 | 179.9° | 180.0° |
| N5 | C21 | C20 | H21 | 180.0° | 180.0° |
| N5 | C21 | C20 | C23 | 0.1° | 0.0° |
| C21 | N5 | C22 | H22 | 179.7° | 180.0° |
| N5 | C22 | N6 | H22 | 180.0° | 180.0° |
| N5 | C22 | N6 | C23 | 0.3° | 0.0° |
| C22 | N5 | C21 | C20 | 0.2° | 0.1° |
| C22 | N5 | C21 | H21 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 107.7° | 125.0° |
| C6 | C7 | C8 | H8 | 12.4° | 115.0° |
| C6 | C7 | C8 | H8A | 132.4° | 5.1° |
| H6 | C6 | C7 | C8 | 0.0° | 0.1° |
| C22 | N6 | C23 | C20 | 0.2° | 0.0° |
| C22 | N6 | C23 | H23 | 179.8° | 180.0° |
| N6 | C23 | C20 | C18 | 179.9° | 180.0° |
| N6 | C23 | C20 | C21 | 0.1° | 0.0° |
| N6 | C23 | C20 | H23 | 180.0° | 179.9° |
| C23 | N6 | C22 | H22 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 119.9° |
| C7 | C8 | H8 | H8A | 118.9° | 120.0° |
| C7 | C8 | C9 | H9 | 180.0° | 60.1° |
| C7 | C8 | C9 | H9A | 60.0° | 180.0° |
| C7 | C8 | C9 | H9B | 60.0° | 60.0° |
| C9 | C8 | H8 | H8A | 118.9° | 120.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 59.9° | 60.0° |
| H8 | C8 | C9 | H9A | 180.0° | 60.0° |
| H8 | C8 | C9 | H9B | 60.0° | 180.0° |
| H8A | C8 | C9 | H9 | 60.1° | NaN° |
| H8A | C8 | C9 | H9A | 60.0° | 60.1° |
| H8A | C8 | C9 | H9B | 180.0° | 60.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| C10 | C14 | C19 | C15 | 179.8° | 179.6° |
| C10 | C14 | C15 | C16 | 180.0° | 180.0° |
| C10 | C14 | C15 | H15 | 0.1° | 0.1° |
| C10 | C14 | C19 | C18 | 180.0° | 179.7° |
| C10 | C14 | C19 | H19 | 0.1° | 0.3° |
| C11 | C10 | C14 | C19 | 58.5° | 50.7° |
| C11 | C10 | C14 | C15 | 121.3° | 129.7° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C19 | C14 | C15 | H15 | 179.8° | 179.7° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | C20 | 179.7° | 179.7° |
| C14 | C19 | C18 | H19 | 180.0° | 179.4° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.6° |
| C15 | C14 | C19 | H19 | 179.8° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| H15 | C15 | C16 | C17 | 179.8° | 180.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C20 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| H16 | C16 | C17 | C18 | 179.9° | 179.9° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| C17 | C18 | C20 | C19 | 179.6° | 179.7° |
| C17 | C18 | C19 | H19 | 179.8° | 179.9° |
| C17 | C18 | C20 | C21 | 132.0° | 179.9° |
| C17 | C18 | C20 | C23 | 48.1° | 0.0° |
| H17 | C17 | C18 | C20 | 0.3° | 0.0° |
| H17 | C17 | C18 | C19 | 179.9° | 179.7° |
| C20 | C18 | C19 | H19 | 0.2° | 0.2° |
| C18 | C20 | C21 | C23 | 179.9° | 180.0° |
| C18 | C20 | C21 | H21 | 0.0° | 0.0° |
| C18 | C20 | C23 | H23 | 0.1° | 0.0° |
| C19 | C18 | C20 | C21 | 48.5° | 0.2° |
| C19 | C18 | C20 | C23 | 131.5° | 179.7° |
| C21 | C20 | C23 | H23 | 179.9° | 180.0° |
| C23 | C20 | C21 | H21 | 179.9° | 180.0° |
