X73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C07 | sing | 1.39Å | 1.31Å | |
| N01 | C12 | sing | 1.47Å | 1.48Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C11 | sing | 1.35Å | 1.37Å | |
| N02 | H102 | sing | 0.97Å | 1.00Å | |
| N02 | H202 | sing | 0.97Å | 1.00Å | |
| N03 | C15 | doub | 1.32Å | 1.38Å | Aromatic |
| N04 | O19 | sing | 1.22Å | 1.32Å | |
| 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 | 1.44Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.43Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | N04 | sing | 1.48Å | 1.29Å | |
| C10 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C06 | sing | 1.47Å | 1.38Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H212 | sing | 1.09Å | 1.10Å | |
| C13 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | N03 | sing | 1.32Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | CL21 | sing | 1.74Å | 1.72Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O18 | C11 | doub | 1.22Å | 1.22Å | |
| O20 | N04 | doub | 1.22Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N01 | C12 | 124.8° | 120.0° |
| C07 | N01 | HN01 | 104.7° | 120.0° |
| N01 | C07 | C06 | 119.2° | 120.2° |
| N01 | C07 | C08 | 121.9° | 120.2° |
| C12 | N01 | HN01 | 104.6° | 120.0° |
| N01 | C12 | C13 | 109.9° | 109.5° |
| N01 | C12 | H112 | 109.3° | 109.5° |
| N01 | C12 | H212 | 109.3° | 109.4° |
| C11 | N02 | H102 | 120.0° | 120.0° |
| C11 | N02 | H202 | 120.0° | 120.0° |
| N02 | C11 | C06 | 120.1° | 120.0° |
| N02 | C11 | O18 | 119.1° | 120.0° |
| H102 | N02 | H202 | 120.0° | 120.0° |
| C15 | N03 | C14 | 117.4° | 121.7° |
| N03 | C15 | C16 | 123.6° | 120.8° |
| N03 | C15 | CL21 | 118.6° | 119.6° |
| O19 | N04 | C10 | 120.6° | 120.0° |
| O19 | N04 | O20 | 118.4° | 120.0° |
| C10 | C05 | H05 | 119.3° | 120.0° |
| C10 | C05 | C06 | 121.3° | 120.0° |
| C05 | C10 | N04 | 120.3° | 119.8° |
| C05 | C10 | C09 | 119.0° | 120.3° |
| H05 | C05 | C06 | 119.3° | 120.0° |
| C05 | C06 | C07 | 119.6° | 119.6° |
| C05 | C06 | C11 | 119.0° | 120.2° |
| C06 | C07 | C08 | 118.9° | 119.7° |
| C07 | C06 | C11 | 121.3° | 120.2° |
| C07 | C08 | C09 | 120.7° | 120.1° |
| C07 | C08 | H08 | 119.6° | 120.0° |
| C09 | C08 | H08 | 119.7° | 119.9° |
| C08 | C09 | H09 | 119.8° | 119.8° |
| C08 | C09 | C10 | 120.4° | 120.4° |
| H09 | C09 | C10 | 119.8° | 119.7° |
| N04 | C10 | C09 | 120.7° | 119.9° |
| C10 | N04 | O20 | 121.0° | 120.0° |
| C06 | C11 | O18 | 120.8° | 120.0° |
| C13 | C12 | H112 | 109.3° | 109.5° |
| C13 | C12 | H212 | 109.3° | 109.5° |
| C12 | C13 | C17 | 120.3° | 120.4° |
| C12 | C13 | C14 | 121.9° | 120.4° |
| H112 | C12 | H212 | 109.6° | 109.5° |
| C17 | C13 | C14 | 117.9° | 119.2° |
| C13 | C17 | C16 | 120.5° | 118.4° |
| C13 | C17 | H17 | 119.7° | 120.7° |
| C13 | C14 | N03 | 123.0° | 120.8° |
| C13 | C14 | H14 | 118.5° | 119.6° |
| N03 | C14 | H14 | 118.5° | 119.6° |
| C16 | C15 | CL21 | 117.9° | 119.6° |
| C15 | C16 | H16 | 121.2° | 120.5° |
| C15 | C16 | C17 | 117.6° | 119.2° |
| H16 | C16 | C17 | 121.2° | 120.3° |
| C16 | C17 | H17 | 119.7° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N01 | C12 | HN01 | 120.0° | 179.8° |
| N01 | C07 | C06 | C05 | 180.0° | 179.9° |
| N01 | C07 | C06 | C08 | 180.0° | 179.9° |
| N01 | C07 | C08 | C09 | 180.0° | 180.0° |
| N01 | C07 | C08 | H08 | 0.0° | 0.1° |
| N01 | C07 | C06 | C11 | 0.1° | 0.1° |
| C07 | N01 | C12 | C13 | 95.2° | 180.0° |
| C07 | N01 | C12 | H112 | 144.8° | 60.0° |
| C07 | N01 | C12 | H212 | 24.7° | 60.1° |
| C12 | N01 | C07 | C06 | 160.9° | 174.4° |
| C12 | N01 | C07 | C08 | 19.1° | 5.7° |
| N01 | C12 | C13 | H112 | 120.0° | 120.1° |
| N01 | C12 | C13 | H212 | 120.0° | 120.0° |
| N01 | C12 | H112 | H212 | 119.8° | 120.0° |
| N01 | C12 | C13 | C17 | 132.2° | 90.0° |
| N01 | C12 | C13 | C14 | 47.6° | 90.0° |
| HN01 | N01 | C07 | C06 | 79.1° | 5.8° |
| HN01 | N01 | C07 | C08 | 100.9° | 174.1° |
| HN01 | N01 | C12 | C13 | 24.8° | 0.2° |
| HN01 | N01 | C12 | H112 | 95.2° | 120.3° |
| HN01 | N01 | C12 | H212 | 144.8° | 119.7° |
| C11 | N02 | H102 | H202 | 179.9° | 180.0° |
| N02 | C11 | C06 | C05 | 30.1° | 5.9° |
| N02 | C11 | C06 | C07 | 149.8° | 174.1° |
| N02 | C11 | C06 | O18 | 179.2° | 180.0° |
| H102 | N02 | C11 | C06 | 179.2° | 0.0° |
| H102 | N02 | C11 | O18 | 0.0° | 180.0° |
| H202 | N02 | C11 | C06 | 0.8° | 180.0° |
| H202 | N02 | C11 | O18 | 180.0° | 0.0° |
| C15 | N03 | C14 | C13 | 0.1° | 0.0° |
| C15 | N03 | C14 | H14 | 179.9° | 180.0° |
| N03 | C15 | C16 | CL21 | 179.9° | 180.0° |
| N03 | C15 | C16 | H16 | 179.9° | 180.0° |
| N03 | C15 | C16 | C17 | 0.0° | 0.0° |
| O19 | N04 | C10 | C05 | 166.1° | 0.0° |
| O19 | N04 | C10 | O20 | 179.3° | 180.0° |
| O19 | N04 | C10 | C09 | 13.8° | 179.7° |
| C10 | C05 | H05 | C06 | 180.0° | 179.7° |
| C10 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C10 | C09 | C08 | 0.1° | 0.1° |
| C05 | C10 | C09 | H09 | 179.9° | 179.9° |
| C05 | C10 | N04 | C09 | 180.0° | 179.7° |
| C10 | C05 | C06 | C11 | 179.8° | 180.0° |
| C05 | C10 | N04 | O20 | 13.2° | 180.0° |
| H05 | C05 | C06 | C07 | 179.9° | 179.7° |
| H05 | C05 | C10 | N04 | 0.2° | 0.0° |
| H05 | C05 | C10 | C09 | 179.9° | 179.7° |
| H05 | C05 | C06 | C11 | 0.2° | 0.3° |
| C05 | C06 | C07 | C11 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C06 | C05 | C10 | N04 | 179.9° | 179.7° |
| C06 | C05 | C10 | C09 | 0.1° | 0.0° |
| C05 | C06 | C11 | O18 | 150.7° | 174.1° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C06 | C07 | C08 | H08 | 180.0° | 180.0° |
| C07 | C06 | C11 | O18 | 29.4° | 5.9° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | H09 | 179.9° | 179.9° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| C08 | C07 | C06 | C11 | 179.9° | 180.0° |
| C08 | C09 | H09 | C10 | 180.0° | 179.9° |
| C08 | C09 | C10 | N04 | 179.9° | 179.7° |
| H08 | C08 | C09 | H09 | 0.0° | 0.1° |
| H08 | C08 | C09 | C10 | 180.0° | 180.0° |
| H09 | C09 | C10 | N04 | 0.2° | 0.4° |
| C09 | C10 | N04 | O20 | 166.9° | 0.3° |
| C13 | C12 | H112 | H212 | 119.8° | 120.0° |
| C12 | C13 | C17 | C14 | 179.8° | 180.0° |
| C12 | C13 | C14 | N03 | 179.7° | 180.0° |
| C12 | C13 | C14 | H14 | 0.3° | 0.0° |
| C12 | C13 | C17 | C16 | 179.8° | 180.0° |
| C12 | C13 | C17 | H17 | 0.1° | 0.0° |
| H112 | C12 | C13 | C17 | 107.8° | 30.1° |
| H112 | C12 | C13 | C14 | 72.4° | 150.0° |
| H212 | C12 | C13 | C17 | 12.2° | 150.1° |
| H212 | C12 | C13 | C14 | 167.6° | 30.0° |
| C17 | C13 | C14 | N03 | 0.0° | 0.0° |
| C17 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C17 | C16 | C15 | 0.1° | 0.1° |
| C13 | C17 | C16 | H16 | 179.9° | 180.0° |
| C13 | C17 | C16 | H17 | 180.0° | 180.0° |
| C13 | C14 | N03 | H14 | 180.0° | 180.0° |
| C14 | C13 | C17 | C16 | 0.1° | 0.1° |
| C14 | C13 | C17 | H17 | 179.9° | 180.0° |
| C14 | N03 | C15 | C16 | 0.1° | 0.0° |
| C14 | N03 | C15 | CL21 | 179.8° | 180.0° |
| C15 | C16 | H16 | C17 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| CL21 | C15 | C16 | H16 | 0.0° | 0.0° |
| CL21 | C15 | C16 | C17 | 179.9° | 179.9° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
