9BI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | doub | 1.21Å | 1.19Å | |
| O09 | N08 | sing | 1.42Å | 1.39Å | |
| C01 | N02 | sing | 1.47Å | 1.46Å | |
| C06 | N08 | sing | 1.35Å | 1.44Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| N02 | C03 | sing | 1.47Å | 1.46Å | |
| N02 | C10 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| N14 | C12 | sing | 1.35Å | 1.46Å | |
| N14 | C15 | sing | 1.40Å | 1.47Å | |
| C12 | O13 | doub | 1.21Å | 1.19Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N08 | H20 | sing | 0.97Å | 1.00Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å | |
| O09 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | N08 | 119.1° | 120.0° |
| O07 | C06 | C05 | 122.5° | 120.0° |
| O09 | N08 | C06 | 123.8° | 120.0° |
| O09 | N08 | H20 | 118.2° | 120.0° |
| N08 | O09 | H22 | 109.5° | 114.0° |
| C01 | N02 | C03 | 110.9° | 111.0° |
| C01 | N02 | C10 | 109.0° | 111.0° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.4° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.4° |
| N08 | C06 | C05 | 118.3° | 120.0° |
| C06 | N08 | H20 | 118.1° | 120.0° |
| C06 | C05 | C04 | 115.5° | 109.4° |
| C06 | C05 | H12 | 108.0° | 109.5° |
| C06 | C05 | H13 | 108.0° | 109.5° |
| C05 | C04 | C03 | 111.7° | 109.4° |
| C05 | C04 | H10 | 108.9° | 109.4° |
| C05 | C04 | H11 | 108.9° | 109.5° |
| C04 | C05 | H12 | 108.0° | 109.4° |
| C04 | C05 | H13 | 107.9° | 109.5° |
| C04 | C03 | N02 | 112.8° | 109.5° |
| C04 | C03 | H8 | 108.6° | 109.5° |
| C04 | C03 | H9 | 108.6° | 109.5° |
| C03 | C04 | H10 | 108.9° | 109.5° |
| C03 | C04 | H11 | 108.9° | 109.5° |
| C03 | N02 | C10 | 109.6° | 111.0° |
| N02 | C03 | H8 | 108.6° | 109.5° |
| N02 | C03 | H9 | 108.6° | 109.4° |
| N02 | C10 | C11 | 111.8° | 109.5° |
| N02 | C10 | H1 | 108.9° | 109.4° |
| N02 | C10 | H2 | 108.9° | 109.4° |
| C10 | C11 | C12 | 112.9° | 109.5° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H14 | 108.6° | 109.5° |
| C10 | C11 | H15 | 108.6° | 109.5° |
| C11 | C12 | N14 | 120.9° | 120.0° |
| C11 | C12 | O13 | 119.8° | 120.0° |
| C12 | C11 | H14 | 108.6° | 109.5° |
| C12 | C11 | H15 | 108.6° | 109.4° |
| C12 | N14 | C15 | 120.2° | 120.0° |
| N14 | C12 | O13 | 119.3° | 120.0° |
| C12 | N14 | H21 | 119.9° | 120.0° |
| N14 | C15 | C16 | 120.4° | 120.0° |
| N14 | C15 | C20 | 120.2° | 120.1° |
| C15 | N14 | H21 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | C20 | 119.4° | 119.9° |
| C15 | C16 | H16 | 119.9° | 120.1° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C16 | C17 | H3 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C15 | C20 | C19 | 120.4° | 119.9° |
| C15 | C20 | H4 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.2° |
| C18 | C17 | H3 | 119.9° | 120.0° |
| C17 | C18 | H17 | 120.1° | 119.9° |
| C20 | C19 | C18 | 120.0° | 120.1° |
| C19 | C20 | H4 | 119.8° | 120.1° |
| C20 | C19 | H18 | 120.0° | 119.9° |
| C19 | C18 | H17 | 120.1° | 119.9° |
| C18 | C19 | H18 | 120.0° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.5° | 109.4° |
| H10 | C04 | H11 | 109.5° | 109.5° |
| H12 | C05 | H13 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | N08 | O09 | 0.9° | 0.0° |
| O07 | C06 | N08 | C05 | 179.8° | 180.0° |
| O07 | C06 | C05 | C04 | 46.5° | 0.0° |
| O07 | C06 | C05 | H12 | 74.4° | 120.0° |
| O07 | C06 | C05 | H13 | 167.4° | 119.9° |
| O07 | C06 | N08 | H20 | 179.1° | 180.0° |
| O09 | N08 | C06 | H20 | 180.0° | 179.9° |
| O09 | N08 | C06 | C05 | 179.3° | 180.0° |
| C01 | N02 | C03 | C04 | 68.2° | 66.1° |
| C01 | N02 | C03 | C10 | 120.4° | 124.0° |
| C01 | N02 | C10 | C11 | 62.7° | 66.0° |
| C01 | N02 | C10 | H1 | 57.6° | 174.0° |
| C01 | N02 | C10 | H2 | 176.9° | 54.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | N02 | C03 | H8 | 52.3° | 54.0° |
| C01 | N02 | C03 | H9 | 171.3° | 173.9° |
| N08 | C06 | C05 | C04 | 133.3° | 180.0° |
| N08 | C06 | C05 | H12 | 105.8° | 60.0° |
| N08 | C06 | C05 | H13 | 12.4° | 60.1° |
| C06 | N08 | O09 | H22 | 0.4° | 180.0° |
| C06 | C05 | C04 | H12 | 120.9° | 120.0° |
| C06 | C05 | C04 | H13 | 120.9° | 120.0° |
| C06 | C05 | C04 | C03 | 177.7° | 180.0° |
| C06 | C05 | C04 | H10 | 61.9° | 60.0° |
| C06 | C05 | C04 | H11 | 57.4° | 60.0° |
| C06 | C05 | H12 | H13 | 117.3° | 120.1° |
| C05 | C06 | N08 | H20 | 0.7° | 0.0° |
| C05 | C04 | C03 | H10 | 120.3° | 119.9° |
| C05 | C04 | C03 | H11 | 120.3° | 120.0° |
| C05 | C04 | C03 | N02 | 174.4° | 180.0° |
| C05 | C04 | C03 | H8 | 65.1° | 59.9° |
| C05 | C04 | C03 | H9 | 53.8° | 60.0° |
| C05 | C04 | H10 | H11 | 119.0° | 120.0° |
| C04 | C05 | H12 | H13 | 117.2° | 120.0° |
| C04 | C03 | N02 | H8 | 120.5° | 120.1° |
| C04 | C03 | N02 | H9 | 120.5° | 120.0° |
| C04 | C03 | N02 | C10 | 171.3° | 169.9° |
| C04 | C03 | H8 | H9 | 118.4° | 120.0° |
| C03 | C04 | H10 | H11 | 119.0° | 120.1° |
| C03 | C04 | C05 | H12 | 56.9° | 60.0° |
| C03 | C04 | C05 | H13 | 61.4° | 60.0° |
| C03 | N02 | C10 | C11 | 175.7° | 170.0° |
| C03 | N02 | C10 | H1 | 63.9° | 50.0° |
| C03 | N02 | C10 | H2 | 55.4° | 70.0° |
| C03 | N02 | C01 | H5 | 180.0° | 60.0° |
| C03 | N02 | C01 | H6 | 60.0° | 180.0° |
| C03 | N02 | C01 | H7 | 60.0° | 60.0° |
| N02 | C03 | H8 | H9 | 118.5° | 119.9° |
| N02 | C03 | C04 | H10 | 54.0° | 60.1° |
| N02 | C03 | C04 | H11 | 65.3° | 60.0° |
| N02 | C10 | C11 | H1 | 120.4° | 120.0° |
| N02 | C10 | C11 | H2 | 120.3° | 120.0° |
| N02 | C10 | C11 | C12 | 174.1° | 180.0° |
| N02 | C10 | H1 | H2 | 118.9° | 119.9° |
| C10 | N02 | C01 | H5 | 59.2° | 64.0° |
| C10 | N02 | C01 | H6 | 179.2° | 56.0° |
| C10 | N02 | C01 | H7 | 60.8° | 176.0° |
| C10 | N02 | C03 | H8 | 68.2° | 70.0° |
| C10 | N02 | C03 | H9 | 50.8° | 50.0° |
| N02 | C10 | C11 | H14 | 53.6° | 60.0° |
| N02 | C10 | C11 | H15 | 65.4° | 60.0° |
| C10 | C11 | C12 | H14 | 120.5° | 120.1° |
| C10 | C11 | C12 | H15 | 120.5° | 120.0° |
| C10 | C11 | C12 | N14 | 147.8° | 180.0° |
| C10 | C11 | C12 | O13 | 32.8° | 0.0° |
| C11 | C10 | H1 | H2 | 119.0° | 120.0° |
| C10 | C11 | H14 | H15 | 118.4° | 120.0° |
| C11 | C12 | N14 | O13 | 179.5° | 180.0° |
| C11 | C12 | N14 | C15 | 179.8° | 174.7° |
| C12 | C11 | C10 | H1 | 65.6° | 60.1° |
| C12 | C11 | C10 | H2 | 53.7° | 60.0° |
| C12 | C11 | H14 | H15 | 118.4° | 119.9° |
| C11 | C12 | N14 | H21 | 0.2° | 5.3° |
| C12 | N14 | C15 | H21 | 180.0° | 179.9° |
| C12 | N14 | C15 | C16 | 123.1° | 146.9° |
| C12 | N14 | C15 | C20 | 56.9° | 33.4° |
| N14 | C12 | C11 | H14 | 27.3° | 59.9° |
| N14 | C12 | C11 | H15 | 91.7° | 60.0° |
| C15 | N14 | C12 | O13 | 0.7° | 5.2° |
| N14 | C15 | C16 | C20 | 180.0° | 179.7° |
| N14 | C15 | C16 | C17 | 179.9° | 179.7° |
| N14 | C15 | C20 | C19 | 180.0° | 179.7° |
| N14 | C15 | C20 | H4 | 0.1° | 0.3° |
| N14 | C15 | C16 | H16 | 0.1° | 0.3° |
| O13 | C12 | C11 | H14 | 153.3° | 120.1° |
| O13 | C12 | C11 | H15 | 87.8° | 120.0° |
| O13 | C12 | N14 | H21 | 179.3° | 174.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.0° | 0.0° |
| C15 | C16 | C17 | H3 | 179.9° | 180.0° |
| C16 | C15 | C20 | H4 | 180.0° | 180.0° |
| C16 | C15 | N14 | H21 | 56.9° | 33.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.0° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C15 | C20 | C19 | H4 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C15 | C16 | H16 | 179.9° | 179.9° |
| C15 | C20 | C19 | H18 | 179.9° | 180.0° |
| C20 | C15 | N14 | H21 | 123.1° | 146.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | H17 | 179.9° | 180.0° |
| C19 | C18 | C17 | H3 | 180.0° | 180.0° |
| C18 | C19 | C20 | H4 | 179.9° | 180.0° |
| H1 | C10 | C11 | H14 | 173.9° | 60.0° |
| H1 | C10 | C11 | H15 | 54.9° | 179.9° |
| H2 | C10 | C11 | H14 | 66.8° | 179.9° |
| H2 | C10 | C11 | H15 | 174.2° | 60.0° |
| H3 | C17 | C16 | H16 | 0.0° | 0.0° |
| H3 | C17 | C18 | H17 | 0.0° | 0.0° |
| H4 | C20 | C19 | H18 | 0.0° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C03 | C04 | H10 | 174.5° | 60.0° |
| H8 | C03 | C04 | H11 | 55.2° | 179.9° |
| H9 | C03 | C04 | H10 | 66.5° | 180.0° |
| H9 | C03 | C04 | H11 | 174.2° | 60.0° |
| H10 | C04 | C05 | H12 | 177.2° | 180.0° |
| H10 | C04 | C05 | H13 | 59.0° | 60.0° |
| H11 | C04 | C05 | H12 | 63.5° | 60.0° |
| H11 | C04 | C05 | H13 | 178.3° | 180.0° |
| H17 | C18 | C19 | H18 | 0.1° | 0.0° |
| H20 | N08 | O09 | H22 | 179.6° | 0.0° |
