X19
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | N02 | sing | 1.29Å | 1.36Å | Aromatic |
| N01 | C06 | sing | 1.37Å | 1.34Å | Aromatic |
| N02 | C04 | doub | 1.30Å | 1.36Å | Aromatic |
| N03 | C12 | sing | 1.35Å | 1.36Å | |
| N03 | C13 | sing | 1.46Å | 1.47Å | |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | doub | 1.37Å | 1.42Å | Aromatic |
| C05 | C10 | sing | 1.50Å | 1.52Å | |
| C06 | C12 | sing | 1.47Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.57Å | |
| C08 | C09 | sing | 1.53Å | 1.57Å | |
| C09 | C10 | sing | 1.54Å | 1.55Å | |
| C09 | C11 | sing | 1.53Å | 1.60Å | |
| C11 | C14 | sing | 1.53Å | 1.56Å | |
| C11 | C15 | sing | 1.53Å | 1.56Å | |
| C11 | C16 | sing | 1.53Å | 1.57Å | |
| C12 | O18 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | N01 | C06 | 106.4° | 109.7° |
| N01 | N02 | C04 | 112.5° | 110.8° |
| N02 | N01 | HN01 | 126.8° | 125.2° |
| N01 | C06 | C05 | 109.2° | 105.9° |
| N01 | C06 | C12 | 126.7° | 127.0° |
| C06 | N01 | HN01 | 126.8° | 125.1° |
| N02 | C04 | C05 | 104.9° | 107.7° |
| N02 | C04 | C07 | 131.6° | 129.1° |
| C12 | N03 | C13 | 121.6° | 120.0° |
| N03 | C12 | C06 | 114.1° | 120.0° |
| N03 | C12 | O18 | 121.8° | 120.0° |
| C12 | N03 | HN03 | 119.2° | 120.0° |
| C13 | N03 | HN03 | 119.2° | 120.1° |
| N03 | C13 | H13 | 109.5° | 109.5° |
| N03 | C13 | H13A | 109.4° | 109.5° |
| N03 | C13 | H13B | 109.5° | 109.5° |
| C05 | C04 | C07 | 123.5° | 123.2° |
| C04 | C05 | C06 | 107.0° | 105.9° |
| C04 | C05 | C10 | 122.9° | 124.2° |
| C04 | C07 | C08 | 111.5° | 108.2° |
| C04 | C07 | H07 | 108.8° | 109.7° |
| C04 | C07 | H07A | 108.8° | 109.7° |
| C06 | C05 | C10 | 130.1° | 129.9° |
| C05 | C06 | C12 | 124.1° | 127.0° |
| C05 | C10 | C09 | 111.5° | 108.1° |
| C05 | C10 | H10 | 108.8° | 109.7° |
| C05 | C10 | H10A | 108.8° | 109.8° |
| C06 | C12 | O18 | 124.1° | 120.0° |
| C07 | C08 | C09 | 112.0° | 109.9° |
| C08 | C07 | H07 | 108.8° | 109.8° |
| C08 | C07 | H07A | 108.8° | 109.7° |
| C07 | C08 | H08 | 108.6° | 109.4° |
| C07 | C08 | H08A | 108.7° | 109.5° |
| C08 | C09 | C10 | 108.5° | 109.7° |
| C08 | C09 | C11 | 114.4° | 109.4° |
| C09 | C08 | H08 | 108.6° | 109.4° |
| C09 | C08 | H08A | 108.7° | 109.4° |
| C08 | C09 | H09 | 108.1° | 109.4° |
| C10 | C09 | C11 | 113.2° | 109.4° |
| C10 | C09 | H09 | 109.4° | 109.4° |
| C09 | C10 | H10 | 108.8° | 109.7° |
| C09 | C10 | H10A | 108.8° | 109.7° |
| C09 | C11 | C14 | 112.0° | 109.4° |
| C09 | C11 | C15 | 111.1° | 109.5° |
| C09 | C11 | C16 | 107.2° | 109.5° |
| C11 | C09 | H09 | 102.9° | 109.5° |
| C14 | C11 | C15 | 107.2° | 109.5° |
| C14 | C11 | C16 | 111.4° | 109.5° |
| C11 | C14 | H14 | 109.5° | 109.5° |
| C11 | C14 | H14A | 109.4° | 109.4° |
| C11 | C14 | H14B | 109.5° | 109.5° |
| C15 | C11 | C16 | 107.9° | 109.5° |
| C11 | C15 | H15 | 109.5° | 109.5° |
| C11 | C15 | H15A | 109.5° | 109.4° |
| C11 | C15 | H15B | 109.4° | 109.4° |
| C11 | C16 | C17 | 118.7° | 109.5° |
| C11 | C16 | H16 | 106.5° | 109.5° |
| C11 | C16 | H16A | 106.5° | 109.5° |
| C17 | C16 | H16 | 106.5° | 109.5° |
| C17 | C16 | H16A | 106.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.4° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| H07 | C07 | H07A | 110.1° | 109.8° |
| H08 | C08 | H08A | 110.3° | 109.3° |
| H10 | C10 | H10A | 110.1° | 109.8° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 112.3° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | N01 | C06 | HN01 | 180.0° | 179.8° |
| N01 | N02 | C04 | C05 | 0.1° | 0.1° |
| N01 | N02 | C04 | C07 | 180.0° | 179.6° |
| N02 | N01 | C06 | C05 | 0.0° | 0.1° |
| N02 | N01 | C06 | C12 | 179.9° | 180.0° |
| C06 | N01 | N02 | C04 | 0.1° | 0.0° |
| N01 | C06 | C12 | N03 | 0.3° | 0.0° |
| N01 | C06 | C05 | C04 | 0.0° | 0.1° |
| N01 | C06 | C05 | C12 | 179.9° | 180.0° |
| N01 | C06 | C05 | C10 | 179.5° | 179.7° |
| N01 | C06 | C12 | O18 | 179.7° | 180.0° |
| N02 | C04 | C05 | C07 | 179.9° | 179.7° |
| N02 | C04 | C05 | C06 | 0.1° | 0.1° |
| N02 | C04 | C05 | C10 | 179.5° | 179.8° |
| N02 | C04 | C07 | C08 | 169.3° | 163.1° |
| C04 | N02 | N01 | HN01 | 179.9° | 179.8° |
| N02 | C04 | C07 | H07 | 49.3° | 43.3° |
| N02 | C04 | C07 | H07A | 70.7° | 77.3° |
| C12 | N03 | C13 | HN03 | 180.0° | 180.0° |
| N03 | C12 | C06 | C05 | 179.8° | 180.0° |
| N03 | C12 | C06 | O18 | 180.0° | 180.0° |
| C12 | N03 | C13 | H13 | 180.0° | 60.0° |
| C12 | N03 | C13 | H13A | 60.0° | 60.0° |
| C12 | N03 | C13 | H13B | 60.0° | 180.0° |
| C13 | N03 | C12 | C06 | 179.9° | 180.0° |
| C13 | N03 | C12 | O18 | 0.1° | 0.0° |
| N03 | C13 | H13 | H13A | 120.0° | 120.0° |
| N03 | C13 | H13 | H13B | 120.0° | 120.0° |
| N03 | C13 | H13A | H13B | 120.0° | 120.0° |
| C04 | C05 | C06 | C10 | 179.5° | 179.9° |
| C04 | C05 | C06 | C12 | 180.0° | 179.9° |
| C05 | C04 | C07 | C08 | 10.6° | 16.6° |
| C04 | C05 | C10 | C09 | 21.5° | 16.2° |
| C05 | C04 | C07 | H07 | 130.5° | 136.3° |
| C05 | C04 | C07 | H07A | 109.5° | 103.0° |
| C04 | C05 | C10 | H10 | 141.6° | 135.8° |
| C04 | C05 | C10 | H10A | 98.4° | 103.5° |
| C07 | C04 | C05 | C06 | 180.0° | 179.6° |
| C07 | C04 | C05 | C10 | 0.4° | 0.5° |
| C04 | C07 | C08 | H07 | 120.0° | 119.7° |
| C04 | C07 | C08 | H07A | 120.0° | 119.6° |
| C04 | C07 | C08 | C09 | 41.7° | 50.7° |
| C04 | C07 | H07 | H07A | 119.2° | 120.6° |
| C04 | C07 | C08 | H08 | 78.3° | 69.4° |
| C04 | C07 | C08 | H08A | 161.7° | 170.9° |
| C06 | C05 | C10 | C09 | 159.0° | 163.7° |
| C05 | C06 | C12 | O18 | 0.2° | 0.0° |
| C05 | C06 | N01 | HN01 | 179.9° | 179.7° |
| C06 | C05 | C10 | H10 | 38.9° | 44.1° |
| C06 | C05 | C10 | H10A | 81.0° | 76.7° |
| C10 | C05 | C06 | C12 | 0.4° | 0.2° |
| C05 | C10 | C09 | C08 | 51.0° | 50.0° |
| C05 | C10 | C09 | H10 | 120.0° | 119.6° |
| C05 | C10 | C09 | H10A | 120.0° | 119.7° |
| C05 | C10 | C09 | C11 | 179.1° | 170.1° |
| C05 | C10 | C09 | H09 | 66.8° | 70.0° |
| C05 | C10 | H10 | H10A | 119.2° | 120.7° |
| C12 | C06 | N01 | HN01 | 0.1° | 0.3° |
| C06 | C12 | N03 | HN03 | 0.2° | 0.0° |
| C07 | C08 | C09 | H08 | 120.0° | 120.1° |
| C07 | C08 | C09 | H08A | 120.0° | 120.2° |
| C07 | C08 | C09 | C10 | 63.1° | 71.4° |
| C07 | C08 | C09 | C11 | 169.4° | 168.5° |
| C08 | C07 | H07 | H07A | 119.2° | 120.6° |
| C07 | C08 | H08 | H08A | 119.0° | 119.8° |
| C07 | C08 | C09 | H09 | 55.5° | 48.6° |
| C08 | C09 | C10 | C11 | 128.1° | 120.1° |
| C08 | C09 | C10 | H09 | 117.8° | 120.0° |
| C08 | C09 | C11 | H09 | 117.0° | 119.9° |
| C08 | C09 | C11 | C14 | 56.3° | 180.0° |
| C08 | C09 | C11 | C15 | 176.2° | 60.0° |
| C08 | C09 | C11 | C16 | 66.2° | 60.0° |
| C09 | C08 | C07 | H07 | 161.7° | 170.4° |
| C09 | C08 | C07 | H07A | 78.3° | 69.0° |
| C09 | C08 | H08 | H08A | 119.0° | 119.8° |
| C08 | C09 | C10 | H10 | 171.0° | 169.6° |
| C08 | C09 | C10 | H10A | 69.1° | 69.7° |
| C10 | C09 | C11 | H09 | 118.0° | 119.9° |
| C10 | C09 | C11 | C14 | 68.7° | 59.8° |
| C10 | C09 | C11 | C15 | 51.2° | 60.2° |
| C10 | C09 | C11 | C16 | 168.8° | 179.8° |
| C10 | C09 | C08 | H08 | 56.9° | 48.7° |
| C10 | C09 | C08 | H08A | 176.9° | 168.4° |
| C09 | C10 | H10 | H10A | 119.1° | 120.6° |
| C09 | C11 | C14 | C15 | 122.1° | 120.0° |
| C09 | C11 | C14 | C16 | 120.1° | 120.0° |
| C09 | C11 | C15 | C16 | 117.2° | 120.0° |
| C09 | C11 | C16 | C17 | 179.1° | 180.0° |
| C11 | C09 | C08 | H08 | 70.6° | 71.4° |
| C11 | C09 | C08 | H08A | 49.4° | 48.3° |
| C11 | C09 | C10 | H10 | 60.9° | 70.3° |
| C11 | C09 | C10 | H10A | 59.1° | 50.4° |
| C09 | C11 | C14 | H14 | 180.0° | 60.0° |
| C09 | C11 | C14 | H14A | 60.0° | 180.0° |
| C09 | C11 | C14 | H14B | 60.0° | 60.0° |
| C09 | C11 | C15 | H15 | 180.0° | 60.0° |
| C09 | C11 | C15 | H15A | 60.0° | 180.0° |
| C09 | C11 | C15 | H15B | 60.0° | 60.0° |
| C09 | C11 | C16 | H16 | 60.9° | 60.0° |
| C09 | C11 | C16 | H16A | 59.1° | 60.0° |
| C14 | C11 | C15 | C16 | 120.1° | 120.0° |
| C14 | C11 | C16 | C17 | 58.0° | 60.0° |
| C14 | C11 | C09 | H09 | 173.3° | 60.1° |
| C11 | C14 | H14 | H14A | 120.0° | 120.0° |
| C11 | C14 | H14 | H14B | 120.0° | 120.0° |
| C11 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C11 | C15 | H15 | 57.3° | 180.0° |
| C14 | C11 | C15 | H15A | 177.3° | 60.0° |
| C14 | C11 | C15 | H15B | 62.7° | 60.0° |
| C14 | C11 | C16 | H16 | 62.0° | 180.0° |
| C14 | C11 | C16 | H16A | 178.0° | 60.0° |
| C15 | C11 | C16 | C17 | 59.4° | 60.0° |
| C15 | C11 | C09 | H09 | 66.8° | 179.9° |
| C15 | C11 | C14 | H14 | 57.8° | 60.0° |
| C15 | C11 | C14 | H14A | 62.1° | 60.0° |
| C15 | C11 | C14 | H14B | 177.8° | 180.0° |
| C11 | C15 | H15 | H15A | 120.0° | 120.0° |
| C11 | C15 | H15 | H15B | 120.0° | 120.0° |
| C11 | C15 | H15A | H15B | 120.0° | 119.9° |
| C15 | C11 | C16 | H16 | 179.4° | 60.0° |
| C15 | C11 | C16 | H16A | 60.6° | 180.0° |
| C11 | C16 | C17 | H16 | 120.0° | 120.0° |
| C11 | C16 | C17 | H16A | 120.0° | 120.0° |
| C16 | C11 | C09 | H09 | 50.8° | 59.9° |
| C16 | C11 | C14 | H14 | 60.0° | 180.0° |
| C16 | C11 | C14 | H14A | 179.9° | 60.0° |
| C16 | C11 | C14 | H14B | 60.0° | 60.0° |
| C16 | C11 | C15 | H15 | 62.8° | 60.0° |
| C16 | C11 | C15 | H15A | 57.2° | 60.0° |
| C16 | C11 | C15 | H15B | 177.2° | 180.0° |
| C11 | C16 | H16 | H16A | 116.2° | 120.0° |
| C11 | C16 | C17 | H17 | 180.0° | 60.0° |
| C11 | C16 | C17 | H17A | 60.0° | 60.0° |
| C11 | C16 | C17 | H17B | 60.0° | 180.0° |
| O18 | C12 | N03 | HN03 | 179.9° | 180.0° |
| C17 | C16 | H16 | H16A | 116.2° | 120.0° |
| C16 | C17 | H17 | H17A | 120.0° | 120.1° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| HN03 | N03 | C13 | H13 | 0.0° | 120.0° |
| HN03 | N03 | C13 | H13A | 120.0° | 120.0° |
| HN03 | N03 | C13 | H13B | 120.0° | 0.0° |
| H07 | C07 | C08 | H08 | 41.7° | 50.3° |
| H07 | C07 | C08 | H08A | 78.3° | 69.4° |
| H07A | C07 | C08 | H08 | 161.7° | 171.0° |
| H07A | C07 | C08 | H08A | 41.7° | 51.2° |
| H08 | C08 | C09 | H09 | 175.5° | 168.7° |
| H08A | C08 | C09 | H09 | 64.5° | 71.6° |
| H09 | C09 | C10 | H10 | 53.2° | 49.6° |
| H09 | C09 | C10 | H10A | 173.2° | 170.3° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.1° |
| H16 | C16 | C17 | H17 | 60.0° | 180.0° |
| H16 | C16 | C17 | H17A | 180.0° | 60.0° |
| H16 | C16 | C17 | H17B | 60.0° | 60.0° |
| H16A | C16 | C17 | H17 | 60.0° | 60.0° |
| H16A | C16 | C17 | H17A | 60.0° | 180.0° |
| H16A | C16 | C17 | H17B | 180.0° | 60.0° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
