BMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| C1 | N9 | sing | 1.35Å | 1.34Å | |
| N2 | C3 | sing | 1.40Å | 1.33Å | |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| C3 | C4 | doub | 1.39Å | 1.35Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | CL6 | sing | 1.74Å | 1.74Å | |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | C10 | sing | 1.40Å | 1.33Å | |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C10 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | N12 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.38Å | |
| N12 | N11 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C18 | C16 | sing | 1.53Å | 1.55Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C19 | C16 | sing | 1.53Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 120.1° | 120.0° |
| O1 | C1 | N9 | 122.0° | 120.0° |
| N2 | C1 | N9 | 117.9° | 119.9° |
| C1 | N2 | C3 | 125.3° | 119.9° |
| C1 | N2 | H2 | 106.6° | 120.0° |
| C1 | N9 | C10 | 125.1° | 120.0° |
| C1 | N9 | H9 | 117.6° | 120.0° |
| C3 | N2 | H2 | 106.7° | 120.0° |
| N2 | C3 | C4 | 117.4° | 120.0° |
| N2 | C3 | C8 | 122.4° | 120.1° |
| C4 | C3 | C8 | 120.1° | 119.9° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C3 | C4 | H4 | 118.8° | 120.0° |
| C3 | C8 | C7 | 119.2° | 120.0° |
| C3 | C8 | H8 | 118.9° | 120.0° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.1° |
| C4 | C5 | H5 | 121.9° | 120.0° |
| C6 | C5 | H5 | 118.3° | 119.9° |
| C5 | C6 | CL6 | 118.5° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.1° |
| CL6 | C6 | C7 | 120.7° | 120.0° |
| C6 | C7 | C8 | 119.6° | 120.1° |
| C6 | C7 | H7 | 118.9° | 120.0° |
| C8 | C7 | H7 | 121.5° | 120.0° |
| C7 | C8 | H8 | 122.0° | 120.0° |
| C10 | N9 | H9 | 117.3° | 120.0° |
| N9 | C10 | C14 | 127.3° | 126.2° |
| N9 | C10 | N11 | 123.8° | 126.2° |
| C14 | C10 | N11 | 108.7° | 107.6° |
| C10 | C14 | C13 | 106.4° | 107.8° |
| C10 | C14 | H14 | 126.2° | 126.1° |
| C10 | N11 | N12 | 109.3° | 107.9° |
| C10 | N11 | C15 | 125.5° | 126.1° |
| C13 | C14 | H14 | 127.3° | 126.1° |
| C14 | C13 | N12 | 109.7° | 108.4° |
| C14 | C13 | C16 | 126.1° | 125.8° |
| N12 | C13 | C16 | 124.2° | 125.8° |
| C13 | N12 | N11 | 105.8° | 108.4° |
| C13 | C16 | C17 | 110.4° | 109.5° |
| C13 | C16 | C18 | 109.6° | 109.5° |
| C13 | C16 | C19 | 110.5° | 109.5° |
| N12 | N11 | C15 | 125.3° | 126.1° |
| N11 | C15 | H151 | 125.5° | 109.4° |
| N11 | C15 | H152 | 106.6° | 109.5° |
| N11 | C15 | H153 | 106.6° | 109.5° |
| H151 | C15 | H152 | 106.5° | 109.4° |
| H151 | C15 | H153 | 106.5° | 109.5° |
| H152 | C15 | H153 | 103.0° | 109.5° |
| C16 | C17 | H171 | 110.4° | 109.5° |
| C16 | C17 | H172 | 111.8° | 109.5° |
| C16 | C17 | H173 | 111.9° | 109.5° |
| C17 | C16 | C18 | 108.6° | 109.5° |
| C17 | C16 | C19 | 109.6° | 109.5° |
| H171 | C17 | H172 | 111.8° | 109.5° |
| H171 | C17 | H173 | 111.9° | 109.5° |
| H172 | C17 | H173 | 98.6° | 109.4° |
| C16 | C18 | H181 | 109.6° | 109.5° |
| C16 | C18 | H182 | 112.2° | 109.4° |
| C16 | C18 | H183 | 112.2° | 109.5° |
| C18 | C16 | C19 | 108.1° | 109.5° |
| H181 | C18 | H182 | 112.1° | 109.5° |
| H181 | C18 | H183 | 112.1° | 109.5° |
| H182 | C18 | H183 | 98.2° | 109.4° |
| C16 | C19 | H191 | 110.5° | 109.5° |
| C16 | C19 | H192 | 111.8° | 109.4° |
| C16 | C19 | H193 | 111.8° | 109.5° |
| H191 | C19 | H192 | 111.9° | 109.5° |
| H191 | C19 | H193 | 111.8° | 109.5° |
| H192 | C19 | H193 | 98.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | N9 | 178.6° | 180.0° |
| O1 | C1 | N2 | C3 | 2.8° | 5.7° |
| O1 | C1 | N2 | H2 | 128.0° | 174.4° |
| O1 | C1 | N9 | C10 | 2.5° | 0.0° |
| O1 | C1 | N9 | H9 | 177.5° | 180.0° |
| C1 | N2 | C3 | H2 | 125.2° | 179.9° |
| C1 | N2 | C3 | C4 | 139.3° | 146.8° |
| C1 | N2 | C3 | C8 | 41.9° | 33.5° |
| N2 | C1 | N9 | C10 | 179.0° | 180.0° |
| N2 | C1 | N9 | H9 | 1.1° | 0.0° |
| N9 | C1 | N2 | C3 | 178.6° | 174.3° |
| N9 | C1 | N2 | H2 | 53.4° | 5.6° |
| C1 | N9 | C10 | H9 | 180.0° | 180.0° |
| C1 | N9 | C10 | C14 | 42.0° | 0.1° |
| C1 | N9 | C10 | N11 | 141.4° | 179.5° |
| N2 | C3 | C4 | C8 | 178.9° | 179.7° |
| N2 | C3 | C4 | C5 | 178.8° | 180.0° |
| N2 | C3 | C4 | H4 | 1.2° | 0.1° |
| N2 | C3 | C8 | C7 | 178.6° | 179.8° |
| N2 | C3 | C8 | H8 | 1.4° | 0.3° |
| H2 | N2 | C3 | C4 | 14.1° | 33.2° |
| H2 | N2 | C3 | C8 | 167.1° | 146.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C3 | C8 | C7 | 0.2° | 0.6° |
| C4 | C3 | C8 | H8 | 179.8° | 179.9° |
| C8 | C3 | C4 | C5 | 0.1° | 0.3° |
| C8 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | C8 | C7 | C6 | 0.1° | 0.5° |
| C3 | C8 | C7 | H8 | 180.0° | 179.5° |
| C3 | C8 | C7 | H7 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL6 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | CL6 | C7 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| H5 | C5 | C6 | CL6 | 0.8° | 0.0° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| CL6 | C6 | C7 | C8 | 179.2° | 179.8° |
| CL6 | C6 | C7 | H7 | 0.8° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.2° |
| N9 | C10 | C14 | N11 | 177.0° | 179.5° |
| N9 | C10 | C14 | C13 | 176.9° | 180.0° |
| N9 | C10 | C14 | H14 | 3.1° | 0.4° |
| N9 | C10 | N11 | N12 | 176.8° | 180.0° |
| N9 | C10 | N11 | C15 | 3.7° | 0.3° |
| H9 | N9 | C10 | C14 | 138.1° | 180.0° |
| H9 | N9 | C10 | N11 | 38.5° | 0.5° |
| C10 | C14 | C13 | H14 | 180.0° | 179.6° |
| C10 | C14 | C13 | N12 | 0.2° | 0.3° |
| C10 | C14 | C13 | C16 | 178.5° | 179.7° |
| C14 | C10 | N11 | N12 | 0.4° | 0.5° |
| C14 | C10 | N11 | C15 | 179.1° | 179.9° |
| N11 | C10 | C14 | C13 | 0.1° | 0.5° |
| N11 | C10 | C14 | H14 | 179.9° | 179.9° |
| C10 | N11 | N12 | C13 | 0.5° | 0.3° |
| C10 | N11 | N12 | C15 | 179.5° | 179.7° |
| C10 | N11 | C15 | H151 | 180.0° | 90.3° |
| C10 | N11 | C15 | H152 | 54.8° | 29.6° |
| C10 | N11 | C15 | H153 | 54.7° | 149.7° |
| C14 | C13 | N12 | C16 | 178.7° | 179.9° |
| C14 | C13 | N12 | N11 | 0.4° | 0.0° |
| C14 | C13 | C16 | C17 | 56.2° | 179.9° |
| C14 | C13 | C16 | C18 | 175.8° | 60.1° |
| C14 | C13 | C16 | C19 | 65.2° | 59.9° |
| H14 | C14 | C13 | N12 | 179.8° | 179.9° |
| H14 | C14 | C13 | C16 | 1.6° | 0.2° |
| C13 | N12 | N11 | C15 | 179.0° | 180.0° |
| N12 | C13 | C16 | C17 | 122.2° | 0.0° |
| N12 | C13 | C16 | C18 | 2.7° | 120.0° |
| N12 | C13 | C16 | C19 | 116.3° | 120.0° |
| C16 | C13 | N12 | N11 | 178.3° | 180.0° |
| C13 | C16 | C17 | C18 | 120.2° | 120.0° |
| C13 | C16 | C17 | C19 | 122.0° | 120.0° |
| C13 | C16 | C17 | H171 | 180.0° | 180.0° |
| C13 | C16 | C17 | H172 | 54.8° | 60.0° |
| C13 | C16 | C17 | H173 | 54.8° | 60.0° |
| C13 | C16 | C18 | C19 | 120.5° | 120.0° |
| C13 | C16 | C18 | H181 | 180.0° | 60.0° |
| C13 | C16 | C18 | H182 | 54.7° | 60.0° |
| C13 | C16 | C18 | H183 | 54.7° | 179.9° |
| C13 | C16 | C19 | H191 | 180.0° | 60.0° |
| C13 | C16 | C19 | H192 | 54.7° | 180.0° |
| C13 | C16 | C19 | H193 | 54.8° | 60.0° |
| N12 | N11 | C15 | H151 | 0.6° | 90.1° |
| N12 | N11 | C15 | H152 | 125.8° | 150.0° |
| N12 | N11 | C15 | H153 | 124.7° | 29.9° |
| N11 | C15 | H151 | H152 | 125.2° | 120.0° |
| N11 | C15 | H151 | H153 | 125.3° | 120.0° |
| N11 | C15 | H152 | H153 | 112.0° | 120.1° |
| H151 | C15 | H152 | H153 | 111.9° | 120.0° |
| C16 | C17 | H171 | H172 | 125.2° | 120.0° |
| C16 | C17 | H171 | H173 | 125.3° | 120.0° |
| C16 | C17 | H172 | H173 | 117.8° | 120.0° |
| C17 | C16 | C18 | C19 | 118.8° | 120.0° |
| C17 | C16 | C18 | H181 | 59.3° | 60.0° |
| C17 | C16 | C18 | H182 | 175.5° | 180.0° |
| C17 | C16 | C18 | H183 | 66.0° | 60.1° |
| C17 | C16 | C19 | H191 | 58.1° | 60.0° |
| C17 | C16 | C19 | H192 | 67.2° | 60.0° |
| C17 | C16 | C19 | H193 | 176.7° | 180.0° |
| H171 | C17 | H172 | H173 | 117.8° | 120.0° |
| H171 | C17 | C16 | C18 | 59.8° | 60.0° |
| H171 | C17 | C16 | C19 | 58.1° | 60.0° |
| H172 | C17 | C16 | C18 | 65.4° | 180.0° |
| H172 | C17 | C16 | C19 | 176.7° | 60.0° |
| H173 | C17 | C16 | C18 | 174.9° | 60.0° |
| H173 | C17 | C16 | C19 | 67.2° | 180.0° |
| C16 | C18 | H181 | H182 | 125.3° | 120.0° |
| C16 | C18 | H181 | H183 | 125.3° | 120.1° |
| C16 | C18 | H182 | H183 | 118.1° | 120.0° |
| C18 | C16 | C19 | H191 | 60.0° | 180.0° |
| C18 | C16 | C19 | H192 | 174.6° | 60.0° |
| C18 | C16 | C19 | H193 | 65.2° | 60.0° |
| H181 | C18 | H182 | H183 | 118.0° | 120.0° |
| H181 | C18 | C16 | C19 | 59.5° | 180.0° |
| H182 | C18 | C16 | C19 | 65.8° | 60.0° |
| H183 | C18 | C16 | C19 | 175.2° | 60.0° |
| C16 | C19 | H191 | H192 | 125.3° | 120.0° |
| C16 | C19 | H191 | H193 | 125.2° | 120.0° |
| C16 | C19 | H192 | H193 | 117.7° | 120.0° |
| H191 | C19 | H192 | H193 | 117.7° | 120.0° |
