X4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C11 | sing | 1.35Å | 1.37Å | |
| N01 | H101 | sing | 0.97Å | 1.00Å | |
| N01 | H201 | sing | 0.97Å | 1.00Å | |
| N02 | C07 | sing | 1.39Å | 1.31Å | |
| N02 | C12 | sing | 1.46Å | 1.49Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N04 | O20 | doub | 1.22Å | 1.31Å | |
| C05 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | doub | 1.40Å | 1.43Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | CL21 | sing | 1.74Å | 1.72Å | |
| C10 | N04 | sing | 1.48Å | 1.30Å | |
| C10 | C09 | doub | 1.39Å | 1.45Å | Aromatic |
| C11 | C06 | sing | 1.47Å | 1.37Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H212 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | N03 | doub | 1.32Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | N03 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O18 | C11 | doub | 1.22Å | 1.22Å | |
| O19 | N04 | sing | 1.22Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N01 | H101 | 120.0° | 120.0° |
| C11 | N01 | H201 | 120.0° | 119.9° |
| N01 | C11 | C06 | 119.5° | 120.0° |
| N01 | C11 | O18 | 119.5° | 120.0° |
| H101 | N01 | H201 | 120.0° | 120.0° |
| C07 | N02 | C12 | 123.6° | 120.0° |
| C07 | N02 | HN02 | 105.0° | 120.0° |
| N02 | C07 | C06 | 120.2° | 120.1° |
| N02 | C07 | C08 | 121.1° | 120.2° |
| C12 | N02 | HN02 | 105.0° | 120.0° |
| N02 | C12 | C13 | 110.3° | 109.4° |
| N02 | C12 | H112 | 109.2° | 109.5° |
| N02 | C12 | H212 | 109.2° | 109.5° |
| O20 | N04 | C10 | 122.0° | 120.0° |
| O20 | N04 | O19 | 117.7° | 120.0° |
| C10 | C05 | H05 | 119.1° | 120.0° |
| C10 | C05 | C06 | 121.9° | 120.0° |
| C05 | C10 | N04 | 118.9° | 119.8° |
| C05 | C10 | C09 | 118.3° | 120.3° |
| H05 | C05 | C06 | 119.0° | 120.0° |
| C05 | C06 | C07 | 119.7° | 119.6° |
| C05 | C06 | C11 | 118.6° | 120.2° |
| C06 | C07 | C08 | 118.7° | 119.7° |
| C07 | C06 | C11 | 121.7° | 120.2° |
| C07 | C08 | C09 | 121.5° | 120.1° |
| C07 | C08 | H08 | 119.3° | 120.0° |
| C09 | C08 | H08 | 119.2° | 120.0° |
| C08 | C09 | CL21 | 117.8° | 119.8° |
| C08 | C09 | C10 | 120.0° | 120.4° |
| CL21 | C09 | C10 | 122.2° | 119.8° |
| N04 | C10 | C09 | 122.8° | 119.9° |
| C10 | N04 | O19 | 120.3° | 120.0° |
| C06 | C11 | O18 | 121.0° | 120.0° |
| C13 | C12 | H112 | 109.2° | 109.5° |
| C13 | C12 | H212 | 109.2° | 109.4° |
| C12 | C13 | C14 | 120.8° | 120.4° |
| C12 | C13 | C17 | 121.6° | 120.4° |
| H112 | C12 | H212 | 109.8° | 109.5° |
| C13 | C14 | N03 | 123.1° | 120.7° |
| C13 | C14 | H14 | 118.4° | 119.6° |
| C14 | C13 | C17 | 117.6° | 119.2° |
| N03 | C14 | H14 | 118.5° | 119.7° |
| C14 | N03 | C15 | 118.0° | 121.8° |
| N03 | C15 | H15 | 118.4° | 119.7° |
| N03 | C15 | C16 | 123.2° | 120.7° |
| H15 | C15 | C16 | 118.4° | 119.6° |
| C15 | C16 | H16 | 121.2° | 120.4° |
| C15 | C16 | C17 | 117.7° | 119.2° |
| H16 | C16 | C17 | 121.1° | 120.4° |
| C13 | C17 | C16 | 120.5° | 118.4° |
| C13 | C17 | H17 | 119.8° | 120.8° |
| C16 | C17 | H17 | 119.8° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N01 | H101 | H201 | 180.0° | 179.6° |
| N01 | C11 | C06 | C05 | 28.2° | 5.9° |
| N01 | C11 | C06 | C07 | 152.0° | 174.2° |
| N01 | C11 | C06 | O18 | 178.4° | 179.9° |
| H101 | N01 | C11 | C06 | 178.4° | 0.1° |
| H101 | N01 | C11 | O18 | 0.0° | 180.0° |
| H201 | N01 | C11 | C06 | 1.5° | 179.7° |
| H201 | N01 | C11 | O18 | 180.0° | 0.3° |
| C07 | N02 | C12 | HN02 | 120.0° | 179.9° |
| N02 | C07 | C06 | C05 | 179.7° | 180.0° |
| N02 | C07 | C06 | C08 | 179.7° | 180.0° |
| N02 | C07 | C08 | C09 | 179.9° | 180.0° |
| N02 | C07 | C08 | H08 | 0.1° | 0.0° |
| N02 | C07 | C06 | C11 | 0.5° | 0.0° |
| C07 | N02 | C12 | C13 | 95.8° | 180.0° |
| C07 | N02 | C12 | H112 | 144.2° | 60.0° |
| C07 | N02 | C12 | H212 | 24.2° | 60.0° |
| C12 | N02 | C07 | C06 | 159.7° | 174.4° |
| C12 | N02 | C07 | C08 | 20.6° | 5.6° |
| N02 | C12 | C13 | H112 | 120.0° | 120.0° |
| N02 | C12 | C13 | H212 | 120.0° | 120.0° |
| N02 | C12 | H112 | H212 | 119.6° | 120.1° |
| N02 | C12 | C13 | C14 | 131.2° | 90.0° |
| N02 | C12 | C13 | C17 | 48.7° | 90.0° |
| HN02 | N02 | C07 | C06 | 80.3° | 5.6° |
| HN02 | N02 | C07 | C08 | 99.4° | 174.4° |
| HN02 | N02 | C12 | C13 | 24.2° | 0.0° |
| HN02 | N02 | C12 | H112 | 95.8° | 120.0° |
| HN02 | N02 | C12 | H212 | 144.2° | 119.9° |
| O20 | N04 | C10 | C05 | 152.4° | 0.0° |
| O20 | N04 | C10 | O19 | 178.3° | 180.0° |
| O20 | N04 | C10 | C09 | 27.9° | 179.8° |
| C10 | C05 | H05 | C06 | 180.0° | 179.7° |
| C10 | C05 | C06 | C07 | 0.4° | 0.0° |
| C05 | C10 | C09 | C08 | 0.7° | 0.1° |
| C05 | C10 | C09 | CL21 | 179.0° | 180.0° |
| C05 | C10 | N04 | C09 | 179.7° | 179.8° |
| C10 | C05 | C06 | C11 | 179.4° | 180.0° |
| C05 | C10 | N04 | O19 | 25.9° | 180.0° |
| H05 | C05 | C06 | C07 | 179.6° | 179.7° |
| H05 | C05 | C10 | N04 | 0.1° | 0.0° |
| H05 | C05 | C10 | C09 | 179.7° | 179.8° |
| H05 | C05 | C06 | C11 | 0.6° | 0.3° |
| C05 | C06 | C07 | C11 | 179.7° | 180.0° |
| C05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | C05 | C10 | N04 | 179.9° | 179.7° |
| C06 | C05 | C10 | C09 | 0.3° | 0.1° |
| C05 | C06 | C11 | O18 | 150.2° | 174.1° |
| C06 | C07 | C08 | C09 | 0.2° | 0.0° |
| C06 | C07 | C08 | H08 | 179.8° | 180.0° |
| C07 | C06 | C11 | O18 | 29.6° | 5.9° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | CL21 | 179.3° | 180.0° |
| C07 | C08 | C09 | C10 | 0.4° | 0.1° |
| C08 | C07 | C06 | C11 | 179.1° | 180.0° |
| C08 | C09 | CL21 | C10 | 179.7° | 179.9° |
| C08 | C09 | C10 | N04 | 179.7° | 179.7° |
| H08 | C08 | C09 | CL21 | 0.7° | 0.0° |
| H08 | C08 | C09 | C10 | 179.6° | 179.9° |
| CL21 | C09 | C10 | N04 | 0.6° | 0.2° |
| C09 | C10 | N04 | O19 | 153.7° | 0.2° |
| C13 | C12 | H112 | H212 | 119.7° | 119.9° |
| C12 | C13 | C14 | C17 | 179.9° | 180.0° |
| C12 | C13 | C14 | N03 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 0.1° | 0.0° |
| C12 | C13 | C17 | C16 | 179.9° | 180.0° |
| C12 | C13 | C17 | H17 | 0.1° | 0.0° |
| H112 | C12 | C13 | C14 | 108.8° | 30.0° |
| H112 | C12 | C13 | C17 | 71.3° | 149.9° |
| H212 | C12 | C13 | C14 | 11.3° | 150.0° |
| H212 | C12 | C13 | C17 | 168.7° | 30.0° |
| C13 | C14 | N03 | H14 | 180.0° | 179.9° |
| C13 | C14 | N03 | C15 | 0.0° | 0.0° |
| C14 | C13 | C17 | C16 | 0.1° | 0.0° |
| C14 | C13 | C17 | H17 | 179.9° | 180.0° |
| C14 | N03 | C15 | H15 | 179.9° | 180.0° |
| C14 | N03 | C15 | C16 | 0.1° | 0.0° |
| N03 | C14 | C13 | C17 | 0.1° | 0.0° |
| H14 | C14 | N03 | C15 | 180.0° | 179.9° |
| H14 | C14 | C13 | C17 | 179.9° | 179.9° |
| N03 | C15 | H15 | C16 | 180.0° | 180.0° |
| N03 | C15 | C16 | H16 | 179.9° | 180.0° |
| N03 | C15 | C16 | C17 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C16 | H16 | C17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| H16 | C16 | C17 | C13 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| C13 | C17 | C16 | H17 | 180.0° | 180.0° |
