X84
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 | 1.46Å | 1.49Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C12 | sing | 1.35Å | 1.37Å | |
| N02 | H102 | sing | 0.97Å | 1.00Å | |
| N02 | H202 | sing | 0.97Å | 1.00Å | |
| N04 | C19 | sing | 1.47Å | 1.49Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N05 | O24 | sing | 1.22Å | 1.31Å | |
| C06 | C11 | sing | 1.36Å | 1.43Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C07 | C08 | sing | 1.41Å | 1.44Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | N04 | sing | 1.39Å | 1.29Å | |
| 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 | 1.52Å | |
| C13 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H213 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | N03 | doub | 1.32Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | N03 | sing | 1.32Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H119 | sing | 1.09Å | 1.10Å | |
| C19 | H219 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H120 | sing | 1.09Å | 1.10Å | |
| C20 | H220 | sing | 1.09Å | 1.10Å | |
| C21 | O23 | sing | 1.43Å | 1.41Å | |
| C21 | H121 | sing | 1.09Å | 1.10Å | |
| C21 | H221 | sing | 1.09Å | 1.10Å | |
| O22 | C12 | doub | 1.22Å | 1.21Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| O25 | N05 | doub | 1.22Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | N01 | C13 | 125.2° | 120.1° |
| C08 | N01 | HN01 | 104.5° | 120.0° |
| N01 | C08 | C07 | 120.0° | 120.2° |
| N01 | C08 | C09 | 121.3° | 120.2° |
| C13 | N01 | HN01 | 104.5° | 120.0° |
| N01 | C13 | C14 | 111.1° | 109.5° |
| N01 | C13 | H113 | 108.9° | 109.5° |
| N01 | C13 | H213 | 108.9° | 109.5° |
| C12 | N02 | H102 | 120.0° | 120.0° |
| C12 | N02 | H202 | 120.0° | 120.0° |
| N02 | C12 | C07 | 120.1° | 120.0° |
| N02 | C12 | O22 | 119.0° | 120.0° |
| H102 | N02 | H202 | 120.0° | 120.0° |
| C19 | N04 | HN04 | 105.4° | 120.0° |
| C19 | N04 | C10 | 122.3° | 120.0° |
| N04 | C19 | C20 | 109.0° | 109.5° |
| N04 | C19 | H119 | 109.6° | 109.4° |
| N04 | C19 | H219 | 109.6° | 109.4° |
| HN04 | N04 | C10 | 105.4° | 120.0° |
| O24 | N05 | C11 | 121.3° | 120.0° |
| O24 | N05 | O25 | 118.0° | 120.0° |
| C11 | C06 | H06 | 119.1° | 119.9° |
| C11 | C06 | C07 | 121.7° | 120.1° |
| C06 | C11 | N05 | 119.2° | 119.8° |
| C06 | C11 | C10 | 118.7° | 120.4° |
| H06 | C06 | C07 | 119.2° | 119.9° |
| C06 | C07 | C08 | 119.7° | 119.7° |
| C06 | C07 | C12 | 118.5° | 120.1° |
| C07 | C08 | C09 | 118.7° | 119.6° |
| C08 | C07 | C12 | 121.8° | 120.1° |
| C08 | C09 | C10 | 121.5° | 119.9° |
| C08 | C09 | H09 | 119.3° | 120.1° |
| C10 | C09 | H09 | 119.3° | 120.1° |
| C09 | C10 | N04 | 119.8° | 119.9° |
| C09 | C10 | C11 | 119.7° | 120.3° |
| N04 | C10 | C11 | 120.5° | 119.8° |
| N05 | C11 | C10 | 122.1° | 119.8° |
| C11 | N05 | O25 | 120.7° | 120.0° |
| C07 | C12 | O22 | 120.9° | 120.0° |
| C14 | C13 | H113 | 108.9° | 109.5° |
| C14 | C13 | H213 | 108.9° | 109.4° |
| C13 | C14 | C15 | 120.4° | 120.4° |
| C13 | C14 | C18 | 121.9° | 120.4° |
| H113 | C13 | H213 | 110.0° | 109.5° |
| C14 | C15 | N03 | 123.2° | 120.8° |
| C14 | C15 | H15 | 118.4° | 119.7° |
| C15 | C14 | C18 | 117.7° | 119.2° |
| N03 | C15 | H15 | 118.4° | 119.6° |
| C15 | N03 | C16 | 117.7° | 121.7° |
| N03 | C16 | H16 | 118.4° | 119.6° |
| N03 | C16 | C17 | 123.2° | 120.8° |
| H16 | C16 | C17 | 118.4° | 119.6° |
| C16 | C17 | H17 | 121.1° | 120.4° |
| C16 | C17 | C18 | 117.7° | 119.2° |
| H17 | C17 | C18 | 121.1° | 120.4° |
| C14 | C18 | C17 | 120.4° | 118.4° |
| C14 | C18 | H18 | 119.8° | 120.8° |
| C17 | C18 | H18 | 119.8° | 120.8° |
| C20 | C19 | H119 | 109.6° | 109.5° |
| C20 | C19 | H219 | 109.6° | 109.5° |
| C19 | C20 | C21 | 109.5° | 109.5° |
| C19 | C20 | H120 | 109.5° | 109.5° |
| C19 | C20 | H220 | 109.4° | 109.5° |
| H119 | C19 | H219 | 109.3° | 109.5° |
| C21 | C20 | H120 | 109.5° | 109.4° |
| C21 | C20 | H220 | 109.5° | 109.5° |
| C20 | C21 | O23 | 109.5° | 109.5° |
| C20 | C21 | H121 | 109.5° | 109.4° |
| C20 | C21 | H221 | 109.4° | 109.5° |
| H120 | C20 | H220 | 109.5° | 109.5° |
| O23 | C21 | H121 | 109.5° | 109.5° |
| O23 | C21 | H221 | 109.5° | 109.5° |
| C21 | O23 | HO23 | 109.5° | 114.0° |
| H121 | C21 | H221 | 109.5° | 109.5° |
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 | 179.9° | 180.0° |
| N01 | C08 | C07 | C09 | 180.0° | 180.0° |
| N01 | C08 | C09 | C10 | 180.0° | 180.0° |
| N01 | C08 | C09 | H09 | 0.0° | 0.1° |
| N01 | C08 | C07 | C12 | 0.0° | 0.0° |
| C08 | N01 | C13 | C14 | 88.3° | 180.0° |
| C08 | N01 | C13 | H113 | 151.7° | 60.0° |
| C08 | N01 | C13 | H213 | 31.6° | 60.0° |
| C13 | N01 | C08 | C07 | 167.5° | 173.4° |
| C13 | N01 | C08 | C09 | 12.5° | 6.6° |
| N01 | C13 | C14 | H113 | 120.0° | 120.0° |
| N01 | C13 | C14 | H213 | 120.0° | 120.0° |
| N01 | C13 | H113 | H213 | 119.3° | 120.0° |
| N01 | C13 | C14 | C15 | 136.6° | 90.0° |
| N01 | C13 | C14 | C18 | 43.0° | 90.0° |
| HN01 | N01 | C08 | C07 | 72.5° | 6.9° |
| HN01 | N01 | C08 | C09 | 107.5° | 173.1° |
| HN01 | N01 | C13 | C14 | 31.7° | 0.3° |
| HN01 | N01 | C13 | H113 | 88.3° | 120.3° |
| HN01 | N01 | C13 | H213 | 151.6° | 119.7° |
| C12 | N02 | H102 | H202 | 180.0° | 180.0° |
| N02 | C12 | C07 | C06 | 27.8° | 6.1° |
| N02 | C12 | C07 | C08 | 152.1° | 173.9° |
| N02 | C12 | C07 | O22 | 179.9° | 180.0° |
| H102 | N02 | C12 | C07 | 179.9° | 0.0° |
| H102 | N02 | C12 | O22 | 0.0° | 180.0° |
| H202 | N02 | C12 | C07 | 0.1° | 180.0° |
| H202 | N02 | C12 | O22 | 180.0° | 0.0° |
| C19 | N04 | HN04 | C10 | 130.6° | 180.0° |
| C19 | N04 | C10 | C09 | 36.2° | 5.9° |
| C19 | N04 | C10 | C11 | 144.0° | 174.1° |
| N04 | C19 | C20 | H119 | 120.0° | 120.0° |
| N04 | C19 | C20 | H219 | 120.0° | 120.0° |
| N04 | C19 | H119 | H219 | 120.2° | 119.9° |
| N04 | C19 | C20 | C21 | 126.8° | 180.0° |
| N04 | C19 | C20 | H120 | 113.2° | 60.0° |
| N04 | C19 | C20 | H220 | 6.8° | 60.0° |
| HN04 | N04 | C10 | C09 | 83.8° | 174.1° |
| HN04 | N04 | C10 | C11 | 96.0° | 5.9° |
| HN04 | N04 | C19 | C20 | 7.1° | 0.0° |
| HN04 | N04 | C19 | H119 | 112.9° | 120.0° |
| HN04 | N04 | C19 | H219 | 127.1° | 120.0° |
| O24 | N05 | C11 | C06 | 175.4° | 37.4° |
| O24 | N05 | C11 | O25 | 179.6° | 180.0° |
| O24 | N05 | C11 | C10 | 4.8° | 142.9° |
| C11 | C06 | H06 | C07 | 180.0° | 179.7° |
| C11 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C11 | C10 | C09 | 0.1° | 0.0° |
| C06 | C11 | C10 | N04 | 179.7° | 180.0° |
| C06 | C11 | N05 | C10 | 179.8° | 179.7° |
| C11 | C06 | C07 | C12 | 179.9° | 180.0° |
| C06 | C11 | N05 | O25 | 5.0° | 142.6° |
| H06 | C06 | C07 | C08 | 179.9° | 179.7° |
| H06 | C06 | C11 | N05 | 0.2° | 0.0° |
| H06 | C06 | C11 | C10 | 180.0° | 179.7° |
| H06 | C06 | C07 | C12 | 0.1° | 0.3° |
| C06 | C07 | C08 | C12 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C07 | C06 | C11 | N05 | 179.8° | 179.7° |
| C07 | C06 | C11 | C10 | 0.0° | 0.0° |
| C06 | C07 | C12 | O22 | 152.0° | 173.9° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| C07 | C08 | C09 | H09 | 180.0° | 180.0° |
| C08 | C07 | C12 | O22 | 28.0° | 6.1° |
| C08 | C09 | C10 | H09 | 180.0° | 179.9° |
| C08 | C09 | C10 | N04 | 179.7° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C08 | C07 | C12 | 179.9° | 180.0° |
| C09 | C10 | N04 | C11 | 179.8° | 180.0° |
| C09 | C10 | C11 | N05 | 179.9° | 179.7° |
| H09 | C09 | C10 | N04 | 0.3° | 0.0° |
| H09 | C09 | C10 | C11 | 179.9° | 180.0° |
| N04 | C10 | C11 | N05 | 0.1° | 0.3° |
| C10 | N04 | C19 | C20 | 127.1° | 180.0° |
| C10 | N04 | C19 | H119 | 7.1° | 60.0° |
| C10 | N04 | C19 | H219 | 112.9° | 60.0° |
| C10 | C11 | N05 | O25 | 174.8° | 37.1° |
| C14 | C13 | H113 | H213 | 119.3° | 120.0° |
| C13 | C14 | C15 | C18 | 179.7° | 180.0° |
| C13 | C14 | C15 | N03 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 0.2° | 0.0° |
| C13 | C14 | C18 | C17 | 179.6° | 180.0° |
| C13 | C14 | C18 | H18 | 0.4° | 0.0° |
| H113 | C13 | C14 | C15 | 103.4° | 30.0° |
| H113 | C13 | C14 | C18 | 77.0° | 150.0° |
| H213 | C13 | C14 | C15 | 16.6° | 150.0° |
| H213 | C13 | C14 | C18 | 163.0° | 30.0° |
| C14 | C15 | N03 | H15 | 180.0° | 180.0° |
| C14 | C15 | N03 | C16 | 0.2° | 0.0° |
| C15 | C14 | C18 | C17 | 0.0° | 0.0° |
| C15 | C14 | C18 | H18 | 180.0° | 180.0° |
| C15 | N03 | C16 | H16 | 179.8° | 180.0° |
| C15 | N03 | C16 | C17 | 0.1° | 0.0° |
| N03 | C15 | C14 | C18 | 0.1° | 0.0° |
| H15 | C15 | N03 | C16 | 179.8° | 180.0° |
| H15 | C15 | C14 | C18 | 179.9° | 180.0° |
| N03 | C16 | H16 | C17 | 180.0° | 180.0° |
| N03 | C16 | C17 | H17 | 180.0° | 180.0° |
| N03 | C16 | C17 | C18 | 0.0° | 0.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| C16 | C17 | H17 | C18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C14 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H17 | C17 | C18 | C14 | 179.9° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| C14 | C18 | C17 | H18 | 180.0° | 180.0° |
| C20 | C19 | H119 | H219 | 120.2° | 120.1° |
| C19 | C20 | C21 | H120 | 120.0° | 120.0° |
| C19 | C20 | C21 | H220 | 120.0° | 120.1° |
| C19 | C20 | H120 | H220 | 120.0° | 120.1° |
| C19 | C20 | C21 | O23 | 145.6° | 180.0° |
| C19 | C20 | C21 | H121 | 25.6° | 60.1° |
| C19 | C20 | C21 | H221 | 94.4° | 60.0° |
| H119 | C19 | C20 | C21 | 6.8° | 60.0° |
| H119 | C19 | C20 | H120 | 126.8° | NaN° |
| H119 | C19 | C20 | H220 | 113.2° | 60.0° |
| H219 | C19 | C20 | C21 | 113.2° | 60.0° |
| H219 | C19 | C20 | H120 | 6.8° | 59.9° |
| H219 | C19 | C20 | H220 | 126.8° | 180.0° |
| C21 | C20 | H120 | H220 | 120.0° | 120.0° |
| C20 | C21 | O23 | H121 | 120.0° | 119.9° |
| C20 | C21 | O23 | H221 | 120.0° | 120.0° |
| C20 | C21 | H121 | H221 | 120.0° | 120.0° |
| C20 | C21 | O23 | HO23 | 180.0° | 180.0° |
| H120 | C20 | C21 | O23 | 94.4° | 60.0° |
| H120 | C20 | C21 | H121 | 145.6° | 180.0° |
| H120 | C20 | C21 | H221 | 25.7° | 60.0° |
| H220 | C20 | C21 | O23 | 25.7° | 60.0° |
| H220 | C20 | C21 | H121 | 94.3° | 60.0° |
| H220 | C20 | C21 | H221 | 145.7° | 180.0° |
| O23 | C21 | H121 | H221 | 120.0° | 120.0° |
| H121 | C21 | O23 | HO23 | 60.0° | 60.1° |
| H221 | C21 | O23 | HO23 | 60.0° | 60.0° |
