B1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | N4 | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C | C4 | sing | 1.53Å | 1.51Å | |
| C17 | O | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C13 | N4 | sing | 1.39Å | 1.39Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| N4 | C15 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.39Å | 1.37Å | |
| C4 | N | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O | C16 | sing | 1.43Å | 1.42Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.40Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | F | sing | 1.35Å | 1.36Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C14 | N3 | 128.7° | 121.9° |
| C14 | N2 | C13 | 115.1° | 120.9° |
| N2 | C14 | H15 | 115.6° | 119.1° |
| C14 | N3 | C11 | 115.1° | 120.9° |
| N3 | C14 | H15 | 115.7° | 119.0° |
| N2 | C13 | N4 | 116.2° | 120.6° |
| N2 | C13 | C12 | 121.9° | 119.0° |
| N3 | C11 | C12 | 122.6° | 119.1° |
| N3 | C11 | N1 | 117.3° | 120.5° |
| C17 | C18 | N4 | 110.2° | 109.2° |
| C18 | C17 | O | 111.7° | 109.3° |
| C17 | C18 | H17 | 109.3° | 109.5° |
| C17 | C18 | H18 | 109.3° | 109.5° |
| C18 | C17 | H19 | 108.9° | 109.5° |
| C18 | C17 | H20 | 108.9° | 109.5° |
| C18 | N4 | C13 | 119.4° | 111.0° |
| C18 | N4 | C15 | 110.8° | 110.8° |
| N4 | C18 | H17 | 109.3° | 109.5° |
| N4 | C18 | H18 | 109.3° | 109.5° |
| C1 | C | C4 | 110.4° | 109.3° |
| C | C1 | C2 | 110.8° | 109.1° |
| C1 | C | H7 | 109.2° | 109.5° |
| C1 | C | H8 | 109.2° | 109.5° |
| C | C1 | H12 | 109.1° | 109.5° |
| C | C1 | H13 | 109.1° | 109.5° |
| C | C4 | N | 111.8° | 109.5° |
| C | C4 | H5 | 108.9° | 109.4° |
| C | C4 | H6 | 108.9° | 109.5° |
| C4 | C | H7 | 109.2° | 109.5° |
| C4 | C | H8 | 109.2° | 109.5° |
| C17 | O | C16 | 109.9° | 113.7° |
| O | C17 | H19 | 108.9° | 109.5° |
| O | C17 | H20 | 108.9° | 109.5° |
| C1 | C2 | N1 | 110.2° | 109.5° |
| C1 | C2 | C3 | 110.2° | 109.3° |
| C1 | C2 | H11 | 108.7° | 109.6° |
| C2 | C1 | H12 | 109.1° | 109.5° |
| C2 | C1 | H13 | 109.1° | 109.5° |
| N4 | C13 | C12 | 121.9° | 120.4° |
| C13 | N4 | C15 | 119.7° | 111.0° |
| C13 | C12 | C11 | 116.5° | 118.2° |
| C13 | C12 | H16 | 121.7° | 120.8° |
| N4 | C15 | C16 | 110.8° | 109.3° |
| N4 | C15 | H23 | 109.1° | 109.5° |
| N4 | C15 | H24 | 109.2° | 109.5° |
| C12 | C11 | N1 | 120.0° | 120.5° |
| C11 | C12 | H16 | 121.8° | 120.9° |
| C11 | N1 | C2 | 124.5° | 120.0° |
| C11 | N1 | H14 | 105.6° | 120.0° |
| C4 | N | C3 | 112.4° | 111.2° |
| C4 | N | C5 | 117.4° | 111.0° |
| N | C4 | H5 | 108.9° | 109.4° |
| N | C4 | H6 | 108.9° | 109.5° |
| N1 | C2 | C3 | 109.7° | 109.5° |
| N1 | C2 | H11 | 109.5° | 109.5° |
| C2 | N1 | H14 | 105.6° | 120.1° |
| C2 | C3 | N | 110.1° | 109.5° |
| C2 | C3 | H9 | 109.3° | 109.5° |
| C2 | C3 | H10 | 109.3° | 109.4° |
| C3 | C2 | H11 | 108.6° | 109.5° |
| O | C16 | C15 | 111.8° | 109.2° |
| O | C16 | H21 | 108.9° | 109.5° |
| O | C16 | H22 | 108.9° | 109.5° |
| C3 | N | C5 | 117.5° | 111.0° |
| N | C3 | H9 | 109.3° | 109.5° |
| N | C3 | H10 | 109.3° | 109.4° |
| N | C5 | C6 | 120.4° | 120.1° |
| N | C5 | C10 | 120.8° | 120.0° |
| C15 | C16 | H21 | 108.9° | 109.5° |
| C15 | C16 | H22 | 108.9° | 109.6° |
| C16 | C15 | H23 | 109.2° | 109.5° |
| C16 | C15 | H24 | 109.2° | 109.5° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | C10 | 118.8° | 119.9° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.9° | 120.1° |
| C6 | C7 | H2 | 119.6° | 120.0° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C5 | C10 | C9 | 118.6° | 119.8° |
| C5 | C10 | H4 | 120.7° | 120.1° |
| C7 | C8 | C9 | 117.8° | 120.1° |
| C7 | C8 | H1 | 121.1° | 119.9° |
| C8 | C7 | H2 | 119.5° | 120.0° |
| C10 | C9 | C8 | 123.6° | 120.0° |
| C10 | C9 | F | 118.1° | 120.0° |
| C9 | C10 | H4 | 120.7° | 120.0° |
| C8 | C9 | F | 118.4° | 120.0° |
| C9 | C8 | H1 | 121.1° | 119.9° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.6° |
| H17 | C18 | H18 | 109.5° | 109.6° |
| H19 | C17 | H20 | 109.4° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C14 | N3 | H15 | 180.0° | 179.9° |
| N2 | C14 | N3 | C11 | 1.0° | 0.1° |
| C14 | N2 | C13 | N4 | 176.9° | 180.0° |
| C14 | N2 | C13 | C12 | 1.5° | 0.0° |
| N3 | C14 | N2 | C13 | 0.5° | 0.0° |
| C14 | N3 | C11 | C12 | 1.6° | 0.1° |
| C14 | N3 | C11 | N1 | 176.6° | 179.7° |
| N2 | C13 | N4 | C18 | 33.5° | 123.7° |
| N2 | C13 | N4 | C12 | 178.3° | 180.0° |
| N2 | C13 | N4 | C15 | 175.9° | 0.0° |
| N2 | C13 | C12 | C11 | 0.9° | 0.0° |
| C13 | N2 | C14 | H15 | 179.5° | 179.9° |
| N2 | C13 | C12 | H16 | 179.1° | 179.7° |
| N3 | C11 | C12 | C13 | 0.8° | 0.0° |
| N3 | C11 | C12 | N1 | 178.2° | 179.8° |
| N3 | C11 | N1 | C2 | 10.6° | 179.8° |
| N3 | C11 | N1 | H14 | 111.5° | 0.3° |
| C11 | N3 | C14 | H15 | 179.0° | 180.0° |
| N3 | C11 | C12 | H16 | 179.3° | 179.7° |
| C17 | C18 | N4 | H17 | 120.1° | 119.9° |
| C17 | C18 | N4 | H18 | 120.1° | 119.9° |
| C18 | C17 | O | H19 | 120.3° | 120.0° |
| C18 | C17 | O | H20 | 120.4° | 119.9° |
| C17 | C18 | N4 | C13 | 161.0° | 177.6° |
| C17 | C18 | N4 | C15 | 53.5° | 58.6° |
| C18 | C17 | O | C16 | 59.5° | 58.7° |
| C17 | C18 | H17 | H18 | 119.7° | 120.1° |
| C18 | C17 | H19 | H20 | 119.0° | 120.1° |
| N4 | C18 | C17 | O | 57.2° | 56.9° |
| C18 | N4 | C13 | C15 | 142.4° | 123.6° |
| C18 | N4 | C13 | C12 | 144.8° | 56.4° |
| C18 | N4 | C15 | C16 | 53.1° | 58.6° |
| N4 | C18 | H17 | H18 | 119.7° | 120.1° |
| N4 | C18 | C17 | H19 | 63.2° | 63.1° |
| N4 | C18 | C17 | H20 | 177.5° | 176.8° |
| C18 | N4 | C15 | H23 | 67.1° | 61.3° |
| C18 | N4 | C15 | H24 | 173.3° | 178.6° |
| C1 | C | C4 | H7 | 120.1° | 120.0° |
| C1 | C | C4 | H8 | 120.1° | 119.9° |
| C | C1 | C2 | H12 | 120.2° | 119.9° |
| C | C1 | C2 | H13 | 120.2° | 119.9° |
| C1 | C | C4 | N | 54.2° | 59.2° |
| C | C1 | C2 | N1 | 177.1° | 177.6° |
| C | C1 | C2 | C3 | 56.0° | 57.7° |
| C1 | C | C4 | H5 | 66.2° | 179.2° |
| C1 | C | C4 | H6 | 174.5° | 60.8° |
| C1 | C | H7 | H8 | 119.6° | 120.0° |
| C | C1 | C2 | H11 | 62.9° | 62.3° |
| C | C1 | H12 | H13 | 119.4° | 120.2° |
| C4 | C | C1 | C2 | 54.1° | 57.7° |
| C | C4 | N | H5 | 120.3° | 120.0° |
| C | C4 | N | H6 | 120.3° | 120.1° |
| C | C4 | N | C3 | 57.1° | 61.8° |
| C | C4 | N | C5 | 162.1° | 174.1° |
| C | C4 | H5 | H6 | 118.9° | 120.0° |
| C4 | C | H7 | H8 | 119.5° | 120.1° |
| C4 | C | C1 | H12 | 174.3° | 177.6° |
| C4 | C | C1 | H13 | 66.1° | 62.2° |
| C17 | O | C16 | C15 | 58.8° | 58.7° |
| O | C17 | C18 | H17 | 62.9° | 176.8° |
| O | C17 | C18 | H18 | 177.3° | 63.0° |
| O | C17 | H19 | H20 | 119.0° | 120.1° |
| C17 | O | C16 | H21 | 61.6° | 61.2° |
| C17 | O | C16 | H22 | 179.1° | 178.7° |
| C1 | C2 | N1 | C11 | 76.7° | 85.2° |
| C1 | C2 | N1 | C3 | 121.4° | 119.8° |
| C1 | C2 | N1 | H11 | 119.5° | 120.2° |
| C1 | C2 | C3 | H11 | 119.0° | 120.0° |
| C1 | C2 | C3 | N | 57.4° | 59.2° |
| C2 | C1 | C | H7 | 174.3° | 62.3° |
| C2 | C1 | C | H8 | 66.0° | 177.6° |
| C1 | C2 | C3 | H9 | 177.5° | 60.8° |
| C1 | C2 | C3 | H10 | 62.7° | 179.1° |
| C2 | C1 | H12 | H13 | 119.4° | 120.1° |
| C1 | C2 | N1 | H14 | 161.2° | 94.7° |
| N4 | C13 | C12 | C11 | 177.4° | 180.0° |
| C13 | N4 | C15 | C16 | 161.6° | 177.6° |
| N4 | C13 | C12 | H16 | 2.7° | 0.3° |
| C13 | N4 | C18 | H17 | 78.9° | 57.7° |
| C13 | N4 | C18 | H18 | 40.9° | 62.5° |
| C13 | N4 | C15 | H23 | 78.2° | 62.5° |
| C13 | N4 | C15 | H24 | 41.4° | 57.7° |
| C12 | C13 | N4 | C15 | 2.4° | 180.0° |
| C13 | C12 | C11 | H16 | 180.0° | 179.7° |
| C13 | C12 | C11 | N1 | 177.4° | 179.7° |
| N4 | C15 | C16 | O | 56.1° | 56.8° |
| N4 | C15 | C16 | H23 | 120.2° | 119.9° |
| N4 | C15 | C16 | H24 | 120.2° | 119.9° |
| C15 | N4 | C18 | H17 | 66.6° | 178.6° |
| C15 | N4 | C18 | H18 | 173.6° | 61.3° |
| N4 | C15 | C16 | H21 | 64.3° | 63.1° |
| N4 | C15 | C16 | H22 | 176.5° | 176.8° |
| N4 | C15 | H23 | H24 | 119.4° | 120.2° |
| C12 | C11 | N1 | C2 | 171.2° | 0.0° |
| C12 | C11 | N1 | H14 | 66.8° | 179.9° |
| C11 | N1 | C2 | H14 | 122.0° | 179.9° |
| C11 | N1 | C2 | C3 | 161.8° | 155.0° |
| C11 | N1 | C2 | H11 | 42.7° | 35.0° |
| N1 | C11 | C12 | H16 | 2.6° | 0.0° |
| C4 | N | C3 | C2 | 58.2° | 61.8° |
| C4 | N | C3 | C5 | 140.7° | 124.1° |
| C4 | N | C5 | C6 | 9.9° | 55.8° |
| C4 | N | C5 | C10 | 170.8° | 124.0° |
| N | C4 | H5 | H6 | 119.0° | 119.9° |
| N | C4 | C | H7 | 174.3° | 60.8° |
| N | C4 | C | H8 | 66.0° | 179.1° |
| C4 | N | C3 | H9 | 178.3° | 58.3° |
| C4 | N | C3 | H10 | 61.9° | 178.3° |
| N1 | C2 | C3 | H11 | 119.6° | 120.0° |
| N1 | C2 | C3 | N | 178.8° | 179.2° |
| N1 | C2 | C3 | H9 | 61.0° | 59.1° |
| N1 | C2 | C3 | H10 | 58.8° | 60.9° |
| N1 | C2 | C1 | H12 | 62.7° | 62.5° |
| N1 | C2 | C1 | H13 | 56.9° | 57.7° |
| C2 | C3 | N | H9 | 120.1° | 120.0° |
| C2 | C3 | N | H10 | 120.1° | 119.9° |
| C2 | C3 | N | C5 | 161.0° | 174.2° |
| C2 | C3 | H9 | H10 | 119.7° | 120.0° |
| C3 | C2 | C1 | H12 | 176.2° | 177.6° |
| C3 | C2 | C1 | H13 | 64.2° | 62.3° |
| C3 | C2 | N1 | H14 | 39.8° | 25.0° |
| O | C16 | C15 | H21 | 120.4° | 119.9° |
| O | C16 | C15 | H22 | 120.4° | 119.9° |
| C16 | O | C17 | H19 | 60.9° | 61.3° |
| C16 | O | C17 | H20 | 179.8° | 178.6° |
| O | C16 | H21 | H22 | 118.9° | 120.1° |
| O | C16 | C15 | H23 | 64.1° | 63.1° |
| O | C16 | C15 | H24 | 176.3° | 176.8° |
| C3 | N | C5 | C6 | 148.7° | 179.9° |
| C3 | N | C5 | C10 | 32.0° | 0.2° |
| C3 | N | C4 | H5 | 63.3° | 178.2° |
| C3 | N | C4 | H6 | 177.4° | 58.3° |
| N | C3 | H9 | H10 | 119.7° | 120.0° |
| N | C3 | C2 | H11 | 61.6° | 60.8° |
| N | C5 | C6 | C10 | 179.3° | 179.7° |
| N | C5 | C6 | C7 | 179.3° | 180.0° |
| N | C5 | C10 | C9 | 179.2° | 179.7° |
| N | C5 | C6 | H3 | 0.8° | 0.3° |
| N | C5 | C10 | H4 | 0.8° | 0.2° |
| C5 | N | C4 | H5 | 77.5° | 54.1° |
| C5 | N | C4 | H6 | 41.8° | 65.8° |
| C5 | N | C3 | H9 | 40.9° | 65.8° |
| C5 | N | C3 | H10 | 78.9° | 54.2° |
| C15 | C16 | H21 | H22 | 118.9° | 120.2° |
| C16 | C15 | H23 | H24 | 119.4° | 120.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.5° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | C10 | H4 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.0° | 0.3° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C5 | C10 | C9 | H4 | 180.0° | 179.5° |
| C5 | C10 | C9 | C8 | 0.2° | 0.5° |
| C5 | C10 | C9 | F | 178.9° | 179.8° |
| C10 | C5 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C7 | C8 | C9 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | F | 179.0° | 179.9° |
| C8 | C7 | C6 | H3 | 180.0° | 179.7° |
| C10 | C9 | C8 | F | 179.1° | 179.7° |
| C10 | C9 | C8 | H1 | 179.9° | 179.7° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 179.8° | 180.0° |
| F | C9 | C8 | H1 | 1.0° | 0.0° |
| F | C9 | C10 | H4 | 1.0° | 0.3° |
| H1 | C8 | C7 | H2 | 0.0° | 0.1° |
| H2 | C7 | C6 | H3 | 0.0° | 0.2° |
| H5 | C4 | C | H7 | 53.9° | 59.2° |
| H5 | C4 | C | H8 | 173.7° | 60.9° |
| H6 | C4 | C | H7 | 65.4° | 179.2° |
| H6 | C4 | C | H8 | 54.4° | 59.1° |
| H7 | C | C1 | H12 | 65.6° | 57.6° |
| H7 | C | C1 | H13 | 54.1° | 177.8° |
| H8 | C | C1 | H12 | 54.2° | 62.5° |
| H8 | C | C1 | H13 | 173.8° | 57.7° |
| H9 | C3 | C2 | H11 | 58.5° | 179.2° |
| H10 | C3 | C2 | H11 | 178.4° | 59.1° |
| H11 | C2 | C1 | H12 | 57.2° | 57.6° |
| H11 | C2 | C1 | H13 | 176.9° | 177.8° |
| H11 | C2 | N1 | H14 | 79.3° | 145.1° |
| H17 | C18 | C17 | H19 | 176.7° | 56.8° |
| H17 | C18 | C17 | H20 | 57.4° | 63.3° |
| H18 | C18 | C17 | H19 | 56.9° | 177.0° |
| H18 | C18 | C17 | H20 | 62.4° | 56.8° |
| H21 | C16 | C15 | H23 | 175.5° | 177.0° |
| H21 | C16 | C15 | H24 | 56.0° | 56.9° |
| H22 | C16 | C15 | H23 | 56.3° | 56.9° |
| H22 | C16 | C15 | H24 | 63.3° | 63.3° |
