7BH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| N22 | C21 | doub | 1.30Å | 1.35Å | Aromatic |
| N22 | C18 | sing | 1.35Å | 1.37Å | Aromatic |
| C21 | N20 | sing | 1.35Å | 1.32Å | Aromatic |
| N20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.38Å | Aromatic |
| C18 | N15 | sing | 1.34Å | 1.35Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | N5 | sing | 1.39Å | 1.39Å | |
| C14 | N17 | doub | 1.33Å | 1.36Å | Aromatic |
| N15 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | N5 | sing | 1.48Å | 1.47Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| N5 | C4 | sing | 1.47Å | 1.47Å | |
| N17 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.54Å | 1.51Å | |
| O7 | C6 | sing | 1.43Å | 1.44Å | |
| O7 | C8 | sing | 1.36Å | 1.37Å | |
| C13 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| N20 | H16 | sing | 0.97Å | 1.00Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 104.1° | 101.6° |
| C2 | C1 | N5 | 103.1° | 104.8° |
| C2 | C1 | C6 | 114.4° | 110.4° |
| C2 | C1 | H1 | 108.4° | 110.5° |
| C1 | C2 | H2 | 110.8° | 111.0° |
| C1 | C2 | H3 | 110.8° | 111.0° |
| C2 | C3 | C4 | 104.4° | 103.0° |
| C3 | C2 | H2 | 110.8° | 111.0° |
| C3 | C2 | H3 | 110.8° | 111.0° |
| C2 | C3 | H4 | 110.7° | 110.7° |
| C2 | C3 | H5 | 110.7° | 110.7° |
| C21 | N22 | C18 | 106.4° | 109.8° |
| N22 | C21 | N20 | 114.0° | 110.1° |
| N22 | C21 | H11 | 123.0° | 125.0° |
| N22 | C18 | C19 | 105.9° | 106.8° |
| N22 | C18 | N15 | 128.2° | 134.6° |
| C21 | N20 | C19 | 103.6° | 107.2° |
| N20 | C21 | H11 | 123.0° | 125.0° |
| C21 | N20 | H16 | 128.2° | 126.4° |
| N20 | C19 | C18 | 110.1° | 106.1° |
| N20 | C19 | C14 | 133.5° | 135.3° |
| C19 | N20 | H16 | 128.2° | 126.4° |
| C19 | C18 | N15 | 125.9° | 118.6° |
| C18 | C19 | C14 | 116.4° | 118.6° |
| C18 | N15 | C16 | 112.1° | 120.6° |
| C19 | C14 | N5 | 124.3° | 120.7° |
| C19 | C14 | N17 | 119.4° | 118.5° |
| C23 | C13 | C8 | 121.1° | 120.0° |
| C23 | C13 | C12 | 121.0° | 120.0° |
| C13 | C23 | H18 | 109.5° | 109.4° |
| C13 | C23 | H19 | 109.5° | 109.5° |
| C13 | C23 | H20 | 109.5° | 109.5° |
| N5 | C14 | N17 | 116.2° | 120.7° |
| C14 | N5 | C1 | 124.7° | 111.0° |
| C14 | N5 | C4 | 123.5° | 111.0° |
| C14 | N17 | C16 | 117.4° | 121.1° |
| N15 | C16 | N17 | 128.8° | 122.5° |
| N15 | C16 | H10 | 115.6° | 118.8° |
| N5 | C1 | C6 | 112.9° | 110.4° |
| C1 | N5 | C4 | 111.8° | 108.6° |
| N5 | C1 | H1 | 109.2° | 110.3° |
| C1 | C6 | O7 | 106.0° | 109.5° |
| C6 | C1 | H1 | 108.6° | 110.4° |
| C1 | C6 | H14 | 110.3° | 109.4° |
| C1 | C6 | H15 | 110.3° | 109.5° |
| N5 | C4 | C3 | 104.5° | 107.2° |
| N5 | C4 | H12 | 110.7° | 109.9° |
| N5 | C4 | H13 | 110.7° | 110.1° |
| N17 | C16 | H10 | 115.6° | 118.7° |
| C4 | C3 | H4 | 110.7° | 110.8° |
| C4 | C3 | H5 | 110.7° | 110.9° |
| C3 | C4 | H12 | 110.7° | 109.9° |
| C3 | C4 | H13 | 110.7° | 109.9° |
| C6 | O7 | C8 | 120.3° | 117.0° |
| O7 | C6 | H14 | 110.3° | 109.5° |
| O7 | C6 | H15 | 110.3° | 109.4° |
| O7 | C8 | C13 | 113.8° | 120.1° |
| O7 | C8 | C9 | 124.8° | 120.1° |
| C8 | C13 | C12 | 117.8° | 119.9° |
| C13 | C8 | C9 | 121.3° | 119.9° |
| C13 | C12 | C11 | 121.2° | 120.1° |
| C13 | C12 | H9 | 119.4° | 120.0° |
| C8 | C9 | C10 | 119.3° | 119.9° |
| C8 | C9 | H6 | 120.3° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.1° |
| C12 | C11 | H8 | 119.9° | 119.9° |
| C11 | C12 | H9 | 119.4° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C10 | C9 | H6 | 120.4° | 120.1° |
| C9 | C10 | H7 | 119.9° | 119.9° |
| C11 | C10 | H7 | 119.9° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| H2 | C2 | H3 | 109.4° | 110.9° |
| H4 | C3 | H5 | 109.5° | 110.6° |
| H12 | C4 | H13 | 109.4° | 109.9° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.4° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 119.2° | 118.0° |
| C1 | C2 | C3 | H3 | 119.1° | 118.1° |
| C2 | C1 | N5 | C14 | 164.6° | 146.3° |
| C2 | C1 | N5 | C6 | 124.0° | 118.8° |
| C2 | C1 | N5 | H1 | 115.2° | 119.0° |
| C2 | C1 | C6 | H1 | 121.3° | 122.4° |
| C2 | C1 | N5 | C4 | 14.3° | 24.1° |
| C1 | C2 | C3 | C4 | 35.1° | 35.7° |
| C2 | C1 | C6 | O7 | 83.8° | 50.3° |
| C1 | C2 | H2 | H3 | 122.5° | 123.9° |
| C1 | C2 | C3 | H4 | 154.3° | 82.8° |
| C1 | C2 | C3 | H5 | 84.0° | 154.3° |
| C2 | C1 | C6 | H14 | 156.8° | 69.7° |
| C2 | C1 | C6 | H15 | 35.7° | 170.3° |
| C3 | C2 | C1 | N5 | 30.0° | 37.1° |
| C3 | C2 | C1 | C6 | 92.9° | 155.9° |
| C2 | C3 | C4 | N5 | 26.1° | 22.3° |
| C2 | C3 | C4 | H4 | 119.2° | 118.4° |
| C2 | C3 | C4 | H5 | 119.2° | 118.4° |
| C3 | C2 | C1 | H1 | 145.7° | 81.8° |
| C3 | C2 | H2 | H3 | 122.5° | 123.9° |
| C2 | C3 | H4 | H5 | 122.3° | 123.0° |
| C2 | C3 | C4 | H12 | 145.4° | 141.7° |
| C2 | C3 | C4 | H13 | 93.1° | 97.3° |
| N22 | C21 | N20 | H11 | 180.0° | 180.0° |
| N22 | C21 | N20 | C19 | 0.8° | 0.1° |
| C21 | N22 | C18 | C19 | 1.3° | 0.0° |
| C21 | N22 | C18 | N15 | 176.6° | 180.0° |
| N22 | C21 | N20 | H16 | 179.2° | 179.9° |
| C18 | N22 | C21 | N20 | 1.4° | 0.1° |
| N22 | C18 | C19 | N20 | 0.8° | 0.0° |
| N22 | C18 | C19 | N15 | 178.0° | 180.0° |
| N22 | C18 | C19 | C14 | 179.6° | 179.9° |
| N22 | C18 | N15 | C16 | 179.3° | 179.8° |
| C18 | N22 | C21 | H11 | 178.6° | 180.0° |
| C21 | N20 | C19 | H16 | 180.0° | 180.0° |
| C21 | N20 | C19 | C18 | 0.0° | 0.1° |
| C21 | N20 | C19 | C14 | 179.6° | 180.0° |
| N20 | C19 | C18 | C14 | 179.6° | 179.9° |
| N20 | C19 | C18 | N15 | 177.1° | 180.0° |
| N20 | C19 | C14 | N5 | 1.3° | 0.1° |
| N20 | C19 | C14 | N17 | 178.6° | 179.7° |
| C19 | N20 | C21 | H11 | 179.2° | 180.0° |
| C18 | C19 | C14 | N5 | 178.2° | 180.0° |
| C18 | C19 | C14 | N17 | 0.9° | 0.2° |
| C19 | C18 | N15 | C16 | 1.8° | 0.3° |
| C18 | C19 | N20 | H16 | 180.0° | 180.0° |
| N15 | C18 | C19 | C14 | 2.5° | 0.1° |
| C18 | N15 | C16 | N17 | 0.5° | 0.2° |
| C18 | N15 | C16 | H10 | 179.5° | 180.0° |
| C19 | C14 | N5 | N17 | 177.4° | 179.8° |
| C19 | C14 | N5 | C1 | 176.4° | 179.8° |
| C19 | C14 | N5 | C4 | 2.4° | 58.9° |
| C19 | C14 | N17 | C16 | 1.0° | 0.2° |
| C14 | C19 | N20 | H16 | 0.5° | 0.1° |
| C23 | C13 | C8 | O7 | 3.9° | 0.2° |
| C23 | C13 | C8 | C12 | 179.5° | 180.0° |
| C23 | C13 | C8 | C9 | 178.5° | 180.0° |
| C23 | C13 | C12 | C11 | 179.4° | 180.0° |
| C23 | C13 | C12 | H9 | 0.6° | 0.0° |
| C13 | C23 | H18 | H19 | 120.0° | 120.0° |
| C13 | C23 | H18 | H20 | 120.0° | 120.0° |
| C13 | C23 | H19 | H20 | 120.0° | 120.0° |
| C14 | N5 | C1 | C4 | 178.9° | 122.3° |
| C14 | N5 | C1 | C6 | 71.4° | 94.8° |
| N5 | C14 | N17 | C16 | 176.6° | 180.0° |
| C14 | N5 | C4 | C3 | 173.8° | 123.2° |
| C14 | N5 | C1 | H1 | 49.4° | 27.4° |
| C14 | N5 | C4 | H12 | 54.6° | 3.9° |
| C14 | N5 | C4 | H13 | 67.0° | 117.3° |
| C14 | N17 | C16 | N15 | 1.8° | 0.0° |
| N17 | C14 | N5 | C1 | 6.2° | 0.0° |
| N17 | C14 | N5 | C4 | 175.0° | 120.9° |
| C14 | N17 | C16 | H10 | 178.2° | 179.8° |
| N15 | C16 | N17 | H10 | 180.0° | 179.8° |
| N5 | C1 | C6 | H1 | 121.2° | 122.2° |
| C1 | N5 | C4 | C3 | 7.3° | 0.9° |
| N5 | C1 | C6 | O7 | 158.7° | 65.0° |
| N5 | C1 | C2 | H2 | 89.1° | 155.1° |
| N5 | C1 | C2 | H3 | 149.2° | 81.0° |
| C1 | N5 | C4 | H12 | 126.6° | 118.4° |
| C1 | N5 | C4 | H13 | 111.9° | 120.4° |
| N5 | C1 | C6 | H14 | 39.2° | 175.0° |
| N5 | C1 | C6 | H15 | 81.9° | 55.0° |
| C6 | C1 | N5 | C4 | 109.7° | 142.9° |
| C1 | C6 | O7 | H14 | 119.4° | 120.0° |
| C1 | C6 | O7 | H15 | 119.4° | 120.0° |
| C1 | C6 | O7 | C8 | 171.5° | 180.0° |
| C6 | C1 | C2 | H2 | 147.9° | 86.1° |
| C6 | C1 | C2 | H3 | 26.2° | 37.8° |
| C1 | C6 | H14 | H15 | 121.6° | 120.0° |
| N5 | C4 | C3 | H12 | 119.2° | 119.3° |
| N5 | C4 | C3 | H13 | 119.2° | 119.6° |
| C4 | N5 | C1 | H1 | 129.5° | 94.9° |
| N5 | C4 | C3 | H4 | 145.3° | 96.1° |
| N5 | C4 | C3 | H5 | 93.0° | 140.8° |
| N5 | C4 | H12 | H13 | 122.3° | 121.3° |
| C4 | C3 | C2 | H2 | 84.0° | 153.7° |
| C4 | C3 | C2 | H3 | 154.3° | 82.4° |
| C4 | C3 | H4 | H5 | 122.4° | 123.3° |
| C3 | C4 | H12 | H13 | 122.3° | 121.0° |
| C6 | O7 | C8 | C13 | 177.3° | 179.8° |
| C6 | O7 | C8 | C9 | 5.2° | 0.0° |
| O7 | C6 | C1 | H1 | 37.5° | 172.8° |
| O7 | C6 | H14 | H15 | 121.6° | 120.0° |
| O7 | C8 | C13 | C9 | 177.6° | 179.8° |
| O7 | C8 | C13 | C12 | 176.6° | 179.7° |
| O7 | C8 | C9 | C10 | 176.3° | 179.7° |
| O7 | C8 | C9 | H6 | 3.7° | 0.3° |
| C8 | O7 | C6 | H14 | 52.1° | 60.0° |
| C8 | O7 | C6 | H15 | 69.0° | 60.0° |
| C8 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C8 | C9 | C10 | 1.0° | 0.0° |
| C13 | C8 | C9 | H6 | 179.0° | 179.9° |
| C8 | C13 | C12 | H9 | 179.9° | 179.9° |
| C8 | C13 | C23 | H18 | 89.7° | 90.1° |
| C8 | C13 | C23 | H19 | 150.2° | 150.0° |
| C8 | C13 | C23 | H20 | 30.2° | 29.9° |
| C12 | C13 | C8 | C9 | 1.0° | 0.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C13 | C12 | C11 | H8 | 179.2° | 179.9° |
| C12 | C13 | C23 | H18 | 89.8° | 89.9° |
| C12 | C13 | C23 | H19 | 30.3° | 30.0° |
| C12 | C13 | C23 | H20 | 150.2° | 150.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H7 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | H7 | 179.2° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 179.2° | 179.9° |
| C11 | C10 | C9 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H9 | 179.2° | 180.0° |
| H1 | C1 | C2 | H2 | 26.5° | 36.3° |
| H1 | C1 | C2 | H3 | 95.1° | 160.1° |
| H1 | C1 | C6 | H14 | 81.9° | 52.8° |
| H1 | C1 | C6 | H15 | 157.0° | 67.2° |
| H2 | C2 | C3 | H4 | 35.2° | 35.3° |
| H2 | C2 | C3 | H5 | 156.8° | 87.7° |
| H3 | C2 | C3 | H4 | 86.5° | 159.1° |
| H3 | C2 | C3 | H5 | 35.1° | 36.1° |
| H4 | C3 | C4 | H12 | 95.5° | 23.3° |
| H4 | C3 | C4 | H13 | 26.1° | 144.3° |
| H5 | C3 | C4 | H12 | 26.2° | 99.9° |
| H5 | C3 | C4 | H13 | 147.8° | 21.1° |
| H6 | C9 | C10 | H7 | 0.1° | 0.0° |
| H7 | C10 | C11 | H8 | 0.8° | 0.1° |
| H8 | C11 | C12 | H9 | 0.8° | 0.1° |
| H11 | C21 | N20 | H16 | 0.8° | 0.0° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
