X72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C08 | sing | 1.39Å | 1.31Å | |
| N01 | C13 | sing | 1.47Å | 1.48Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C12 | sing | 1.35Å | 1.35Å | |
| N02 | H102 | sing | 0.97Å | 1.00Å | |
| N02 | H202 | sing | 0.97Å | 1.00Å | |
| N04 | C16 | doub | 1.32Å | 1.36Å | Aromatic |
| N05 | O19 | sing | 1.22Å | 1.31Å | |
| C06 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.43Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | CL21 | sing | 1.74Å | 1.71Å | |
| C11 | N05 | sing | 1.48Å | 1.30Å | |
| C11 | C10 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | C07 | sing | 1.47Å | 1.38Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H213 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N03 | doub | 1.32Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | N03 | sing | 1.32Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N04 | sing | 1.32Å | 1.36Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O18 | C12 | doub | 1.22Å | 1.22Å | |
| O20 | N05 | doub | 1.22Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | N01 | C13 | 123.5° | 120.0° |
| C08 | N01 | HN01 | 105.0° | 120.0° |
| N01 | C08 | C07 | 120.5° | 120.2° |
| N01 | C08 | C09 | 120.7° | 120.2° |
| C13 | N01 | HN01 | 105.0° | 120.0° |
| N01 | C13 | C14 | 109.7° | 109.5° |
| N01 | C13 | H113 | 109.4° | 109.5° |
| N01 | C13 | H213 | 109.4° | 109.5° |
| C12 | N02 | H102 | 120.0° | 120.0° |
| C12 | N02 | H202 | 120.0° | 120.0° |
| N02 | C12 | C07 | 120.2° | 120.0° |
| N02 | C12 | O18 | 119.2° | 120.0° |
| H102 | N02 | H202 | 120.0° | 120.1° |
| N04 | C16 | N03 | 125.1° | 121.8° |
| N04 | C16 | H16 | 117.5° | 119.1° |
| C16 | N04 | C17 | 116.2° | 120.9° |
| O19 | N05 | C11 | 121.6° | 120.0° |
| O19 | N05 | O20 | 117.3° | 120.0° |
| C11 | C06 | H06 | 119.2° | 120.0° |
| C11 | C06 | C07 | 121.6° | 120.0° |
| C06 | C11 | N05 | 119.0° | 119.8° |
| C06 | C11 | C10 | 118.0° | 120.3° |
| H06 | C06 | C07 | 119.2° | 120.0° |
| C06 | C07 | C08 | 119.6° | 119.6° |
| C06 | C07 | C12 | 118.7° | 120.2° |
| C07 | C08 | C09 | 118.9° | 119.6° |
| C08 | C07 | C12 | 121.7° | 120.2° |
| C08 | C09 | C10 | 121.4° | 120.1° |
| C08 | C09 | H09 | 119.3° | 119.9° |
| C10 | C09 | H09 | 119.3° | 120.0° |
| C09 | C10 | CL21 | 116.9° | 119.8° |
| C09 | C10 | C11 | 120.5° | 120.4° |
| CL21 | C10 | C11 | 122.6° | 119.8° |
| N05 | C11 | C10 | 123.0° | 119.9° |
| C11 | N05 | O20 | 121.1° | 120.0° |
| C07 | C12 | O18 | 120.5° | 120.0° |
| C14 | C13 | H113 | 109.4° | 109.4° |
| C14 | C13 | H213 | 109.4° | 109.5° |
| C13 | C14 | C15 | 122.5° | 120.8° |
| C13 | C14 | C17 | 122.9° | 120.8° |
| H113 | C13 | H213 | 109.6° | 109.5° |
| C14 | C15 | N03 | 123.8° | 119.1° |
| C14 | C15 | H15 | 118.1° | 120.4° |
| C15 | C14 | C17 | 114.7° | 118.4° |
| N03 | C15 | H15 | 118.1° | 120.4° |
| C15 | N03 | C16 | 116.2° | 120.8° |
| N03 | C16 | H16 | 117.4° | 119.1° |
| C14 | C17 | N04 | 124.0° | 119.1° |
| C14 | C17 | H17 | 118.0° | 120.4° |
| N04 | C17 | H17 | 118.0° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | N01 | C13 | HN01 | 120.0° | 179.7° |
| N01 | C08 | C07 | C06 | 179.3° | 179.9° |
| N01 | C08 | C07 | C09 | 179.6° | 180.0° |
| N01 | C08 | C09 | C10 | 179.9° | 180.0° |
| N01 | C08 | C09 | H09 | 0.1° | 0.0° |
| N01 | C08 | C07 | C12 | 1.1° | 0.0° |
| C08 | N01 | C13 | C14 | 97.9° | 180.0° |
| C08 | N01 | C13 | H113 | 142.1° | 60.0° |
| C08 | N01 | C13 | H213 | 22.1° | 60.0° |
| C13 | N01 | C08 | C07 | 156.0° | 174.4° |
| C13 | N01 | C08 | C09 | 24.4° | 5.6° |
| N01 | C13 | C14 | H113 | 120.0° | 120.0° |
| N01 | C13 | C14 | H213 | 120.0° | 120.0° |
| N01 | C13 | H113 | H213 | 119.9° | 120.0° |
| N01 | C13 | C14 | C15 | 146.6° | 89.9° |
| N01 | C13 | C14 | C17 | 33.2° | 90.0° |
| HN01 | N01 | C08 | C07 | 84.0° | 5.9° |
| HN01 | N01 | C08 | C09 | 95.6° | 174.1° |
| HN01 | N01 | C13 | C14 | 22.1° | 0.3° |
| HN01 | N01 | C13 | H113 | 97.9° | 120.3° |
| HN01 | N01 | C13 | H213 | 142.1° | 119.7° |
| C12 | N02 | H102 | H202 | 180.0° | 180.0° |
| N02 | C12 | C07 | C06 | 29.2° | 6.0° |
| N02 | C12 | C07 | C08 | 151.2° | 174.1° |
| N02 | C12 | C07 | O18 | 176.5° | 180.0° |
| H102 | N02 | C12 | C07 | 176.6° | 0.0° |
| H102 | N02 | C12 | O18 | 0.0° | 180.0° |
| H202 | N02 | C12 | C07 | 3.4° | 179.9° |
| H202 | N02 | C12 | O18 | 180.0° | 0.1° |
| N04 | C16 | N03 | C15 | 0.0° | 0.0° |
| N04 | C16 | N03 | H16 | 180.0° | 180.0° |
| C16 | N04 | C17 | C14 | 0.2° | 0.1° |
| C16 | N04 | C17 | H17 | 179.8° | 180.0° |
| O19 | N05 | C11 | C06 | 159.7° | 0.1° |
| O19 | N05 | C11 | O20 | 177.6° | 180.0° |
| O19 | N05 | C11 | C10 | 20.8° | 179.8° |
| C11 | C06 | H06 | C07 | 180.0° | 179.6° |
| C11 | C06 | C07 | C08 | 0.6° | 0.1° |
| C06 | C11 | C10 | C09 | 1.1° | 0.1° |
| C06 | C11 | C10 | CL21 | 178.5° | 180.0° |
| C06 | C11 | N05 | C10 | 179.5° | 179.8° |
| C11 | C06 | C07 | C12 | 179.0° | 180.0° |
| C06 | C11 | N05 | O20 | 17.9° | 179.9° |
| H06 | C06 | C07 | C08 | 179.4° | 179.7° |
| H06 | C06 | C11 | N05 | 0.0° | 0.1° |
| H06 | C06 | C11 | C10 | 179.5° | 179.7° |
| H06 | C06 | C07 | C12 | 1.0° | 0.4° |
| C06 | C07 | C08 | C12 | 179.6° | 179.9° |
| C06 | C07 | C08 | C09 | 1.1° | 0.0° |
| C07 | C06 | C11 | N05 | 180.0° | 179.7° |
| C07 | C06 | C11 | C10 | 0.5° | 0.1° |
| C06 | C07 | C12 | O18 | 147.3° | 174.0° |
| C07 | C08 | C09 | C10 | 0.5° | 0.0° |
| C07 | C08 | C09 | H09 | 179.5° | 180.0° |
| C08 | C07 | C12 | O18 | 32.2° | 5.9° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | CL21 | 179.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.6° | 0.0° |
| C09 | C08 | C07 | C12 | 178.4° | 179.9° |
| C09 | C10 | CL21 | C11 | 179.6° | 179.9° |
| C09 | C10 | C11 | N05 | 179.5° | 179.7° |
| H09 | C09 | C10 | CL21 | 1.0° | 0.0° |
| H09 | C09 | C10 | C11 | 179.4° | 180.0° |
| CL21 | C10 | C11 | N05 | 1.0° | 0.2° |
| C10 | C11 | N05 | O20 | 161.5° | 0.3° |
| C14 | C13 | H113 | H213 | 119.9° | 120.0° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | N03 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 0.3° | 0.1° |
| C13 | C14 | C17 | N04 | 179.6° | 180.0° |
| C13 | C14 | C17 | H17 | 0.4° | 0.1° |
| H113 | C13 | C14 | C15 | 93.4° | 30.0° |
| H113 | C13 | C14 | C17 | 86.8° | 150.0° |
| H213 | C13 | C14 | C15 | 26.6° | 150.0° |
| H213 | C13 | C14 | C17 | 153.2° | 30.0° |
| C14 | C15 | N03 | H15 | 180.0° | 179.9° |
| C14 | C15 | N03 | C16 | 0.0° | 0.0° |
| C15 | C14 | C17 | N04 | 0.2° | 0.0° |
| C15 | C14 | C17 | H17 | 179.8° | 179.9° |
| C15 | N03 | C16 | H16 | 180.0° | 180.0° |
| N03 | C15 | C14 | C17 | 0.1° | 0.0° |
| H15 | C15 | N03 | C16 | 179.9° | 179.9° |
| H15 | C15 | C14 | C17 | 179.9° | 179.9° |
| N03 | C16 | N04 | C17 | 0.1° | 0.1° |
| H16 | C16 | N04 | C17 | 179.9° | 179.9° |
| C14 | C17 | N04 | H17 | 180.0° | 179.9° |
