13K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.39Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N01 | HN0A | sing | 0.97Å | 1.00Å | |
| N03 | C02 | doub | 1.33Å | 1.35Å | Aromatic |
| C02 | N05 | sing | 1.33Å | 1.35Å | Aromatic |
| N03 | C04 | sing | 1.32Å | 1.35Å | Aromatic |
| C04 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N05 | C06 | doub | 1.32Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | C08 | sing | 1.48Å | 1.47Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| C09 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| N10 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
| N18 | C11 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.39Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| N12 | C17 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | O15 | sing | 1.43Å | 1.43Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O15 | C16 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| 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 | |
| C19 | N18 | doub | 1.33Å | 1.36Å | Aromatic |
| N20 | C19 | sing | 1.39Å | 1.41Å | |
| N20 | C21 | sing | 1.40Å | 1.41Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C24 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| O26 | C25 | sing | 1.36Å | 1.37Å | |
| C25 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | O26 | sing | 1.43Å | 1.42Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C28 | O29 | sing | 1.36Å | 1.37Å | |
| O29 | C30 | sing | 1.43Å | 1.42Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | HN01 | 109.5° | 119.9° |
| C02 | N01 | HN0A | 109.5° | 120.0° |
| N01 | C02 | N03 | 118.3° | 119.0° |
| N01 | C02 | N05 | 118.5° | 119.1° |
| HN01 | N01 | HN0A | 109.5° | 120.1° |
| N03 | C02 | N05 | 123.3° | 121.9° |
| C02 | N03 | C04 | 117.1° | 120.9° |
| C02 | N05 | C06 | 116.9° | 120.9° |
| N03 | C04 | C07 | 124.9° | 119.0° |
| N03 | C04 | H04 | 117.6° | 120.4° |
| C07 | C04 | H04 | 117.5° | 120.6° |
| C04 | C07 | C06 | 112.9° | 118.3° |
| C04 | C07 | C08 | 124.2° | 120.8° |
| N05 | C06 | C07 | 124.9° | 119.1° |
| N05 | C06 | H06 | 117.5° | 120.5° |
| C07 | C06 | H06 | 117.6° | 120.5° |
| C06 | C07 | C08 | 122.9° | 120.8° |
| C07 | C08 | C09 | 123.2° | 120.5° |
| C07 | C08 | N10 | 115.8° | 120.4° |
| C09 | C08 | N10 | 121.0° | 119.1° |
| C08 | C09 | C19 | 118.0° | 118.4° |
| C08 | C09 | H09 | 121.0° | 120.8° |
| C08 | N10 | C11 | 119.4° | 120.7° |
| C19 | C09 | H09 | 121.0° | 120.8° |
| C09 | C19 | N18 | 120.3° | 119.1° |
| C09 | C19 | N20 | 122.2° | 120.5° |
| N10 | C11 | N18 | 121.2° | 121.8° |
| N10 | C11 | N12 | 119.6° | 119.1° |
| N18 | C11 | N12 | 119.3° | 119.1° |
| C11 | N18 | C19 | 120.1° | 120.9° |
| C11 | N12 | C13 | 121.0° | 111.0° |
| C11 | N12 | C17 | 121.6° | 111.0° |
| C13 | N12 | C17 | 117.4° | 110.8° |
| N12 | C13 | C14 | 110.9° | 109.2° |
| N12 | C13 | H13 | 109.0° | 109.6° |
| N12 | C13 | H13A | 109.0° | 109.5° |
| N12 | C17 | C16 | 110.1° | 109.2° |
| N12 | C17 | H17 | 109.3° | 109.5° |
| N12 | C17 | H17A | 109.3° | 109.5° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C14 | C13 | H13A | 109.0° | 109.4° |
| C13 | C14 | O15 | 110.4° | 109.2° |
| C13 | C14 | H14 | 109.2° | 109.5° |
| C13 | C14 | H14A | 109.2° | 109.6° |
| H13 | C13 | H13A | 110.0° | 109.6° |
| O15 | C14 | H14 | 109.2° | 109.4° |
| O15 | C14 | H14A | 109.2° | 109.5° |
| C14 | O15 | C16 | 109.8° | 113.7° |
| H14 | C14 | H14A | 109.7° | 109.6° |
| O15 | C16 | C17 | 110.1° | 109.3° |
| O15 | C16 | H16 | 109.3° | 109.5° |
| O15 | C16 | H16A | 109.3° | 109.5° |
| C17 | C16 | H16 | 109.3° | 109.6° |
| C17 | C16 | H16A | 109.2° | 109.6° |
| C16 | C17 | H17 | 109.3° | 109.5° |
| C16 | C17 | H17A | 109.3° | 109.5° |
| H16 | C16 | H16A | 109.7° | 109.5° |
| H17 | C17 | H17A | 109.7° | 109.6° |
| N18 | C19 | N20 | 117.4° | 120.5° |
| C19 | N20 | C21 | 134.8° | 120.0° |
| C19 | N20 | HN20 | 112.6° | 120.0° |
| C21 | N20 | HN20 | 112.6° | 120.0° |
| N20 | C21 | C24 | 118.0° | 120.0° |
| N20 | C21 | C22 | 124.0° | 120.0° |
| C24 | C21 | C22 | 118.0° | 120.0° |
| C21 | C24 | C25 | 121.5° | 119.9° |
| C21 | C24 | H24 | 119.3° | 120.0° |
| C21 | C22 | C23 | 121.1° | 120.1° |
| C21 | C22 | H22 | 119.5° | 119.9° |
| C23 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | C28 | 120.5° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C28 | C23 | H23 | 119.7° | 120.0° |
| C23 | C28 | C25 | 119.3° | 120.0° |
| C23 | C28 | O29 | 124.8° | 120.0° |
| C25 | C24 | H24 | 119.2° | 120.1° |
| C24 | C25 | O26 | 124.7° | 120.0° |
| C24 | C25 | C28 | 119.6° | 120.0° |
| O26 | C25 | C28 | 115.7° | 120.0° |
| C25 | O26 | C27 | 117.6° | 117.0° |
| C25 | C28 | O29 | 115.9° | 120.0° |
| O26 | C27 | H27 | 109.5° | 109.5° |
| O26 | C27 | H27A | 109.5° | 109.5° |
| O26 | C27 | H27B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| C28 | O29 | C30 | 117.3° | 117.0° |
| O29 | C30 | H30 | 109.5° | 109.5° |
| O29 | C30 | H30A | 109.4° | 109.5° |
| O29 | C30 | H30B | 109.4° | 109.5° |
| H30 | C30 | H30A | 109.5° | 109.4° |
| H30 | C30 | H30B | 109.5° | 109.4° |
| H30A | C30 | H30B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | N01 | HN01 | HN0A | 120.0° | 179.7° |
| N01 | C02 | N03 | N05 | 180.0° | 179.7° |
| N01 | C02 | N03 | C04 | 179.9° | 180.0° |
| N01 | C02 | N05 | C06 | 179.9° | 180.0° |
| HN01 | N01 | C02 | N03 | 0.0° | 179.7° |
| HN01 | N01 | C02 | N05 | 180.0° | 0.0° |
| HN0A | N01 | C02 | N03 | 120.0° | 0.0° |
| HN0A | N01 | C02 | N05 | 59.9° | 179.7° |
| C02 | N03 | C04 | C07 | 0.1° | 0.0° |
| C02 | N03 | C04 | H04 | 179.9° | 180.0° |
| N03 | C02 | N05 | C06 | 0.1° | 0.3° |
| N05 | C02 | N03 | C04 | 0.0° | 0.3° |
| C02 | N05 | C06 | C07 | 0.2° | 0.0° |
| C02 | N05 | C06 | H06 | 179.8° | 180.0° |
| N03 | C04 | C07 | H04 | 180.0° | 180.0° |
| N03 | C04 | C07 | C06 | 0.0° | 0.3° |
| N03 | C04 | C07 | C08 | 179.9° | 180.0° |
| C04 | C07 | C06 | N05 | 0.2° | 0.3° |
| C04 | C07 | C06 | C08 | 179.9° | 179.7° |
| C04 | C07 | C06 | H06 | 179.8° | 179.7° |
| C04 | C07 | C08 | C09 | 12.0° | 179.8° |
| C04 | C07 | C08 | N10 | 167.9° | 0.0° |
| H04 | C04 | C07 | C06 | 180.0° | 179.7° |
| H04 | C04 | C07 | C08 | 0.1° | 0.0° |
| N05 | C06 | C07 | H06 | 180.0° | 180.0° |
| N05 | C06 | C07 | C08 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 168.1° | 0.5° |
| C06 | C07 | C08 | N10 | 12.0° | 179.7° |
| H06 | C06 | C07 | C08 | 0.0° | 0.0° |
| C07 | C08 | C09 | N10 | 179.9° | 179.8° |
| C07 | C08 | C09 | C19 | 179.9° | 179.9° |
| C07 | C08 | C09 | H09 | 0.1° | 0.0° |
| C07 | C08 | N10 | C11 | 179.9° | 179.9° |
| C08 | C09 | C19 | H09 | 180.0° | 179.9° |
| C09 | C08 | N10 | C11 | 0.0° | 0.1° |
| C08 | C09 | C19 | N18 | 0.0° | 0.1° |
| C08 | C09 | C19 | N20 | 179.8° | 180.0° |
| N10 | C08 | C09 | C19 | 0.0° | 0.2° |
| N10 | C08 | C09 | H09 | 180.0° | 179.8° |
| C08 | N10 | C11 | N18 | 0.1° | 0.1° |
| C08 | N10 | C11 | N12 | 179.6° | 180.0° |
| C09 | C19 | N18 | C11 | 0.1° | 0.4° |
| C09 | C19 | N18 | N20 | 179.8° | 179.9° |
| C09 | C19 | N20 | C21 | 164.7° | 174.1° |
| C09 | C19 | N20 | HN20 | 15.4° | 5.8° |
| H09 | C09 | C19 | N18 | 180.0° | 180.0° |
| H09 | C09 | C19 | N20 | 0.2° | 0.0° |
| N10 | C11 | N18 | N12 | 179.5° | 179.9° |
| N10 | C11 | N12 | C13 | 172.8° | 179.9° |
| N10 | C11 | N12 | C17 | 5.8° | 56.3° |
| N10 | C11 | N18 | C19 | 0.1° | 0.4° |
| N18 | C11 | N12 | C13 | 6.7° | 0.0° |
| N18 | C11 | N12 | C17 | 174.7° | 123.6° |
| C11 | N18 | C19 | N20 | 179.8° | 179.7° |
| C11 | N12 | C13 | C17 | 178.7° | 123.8° |
| C11 | N12 | C13 | C14 | 138.2° | 177.6° |
| C11 | N12 | C13 | H13 | 18.2° | 62.5° |
| C11 | N12 | C13 | H13A | 101.8° | 57.7° |
| C11 | N12 | C17 | C16 | 137.2° | 177.6° |
| C11 | N12 | C17 | H17 | 102.8° | 57.7° |
| C11 | N12 | C17 | H17A | 17.2° | 62.5° |
| N12 | C11 | N18 | C19 | 179.6° | 179.7° |
| N12 | C13 | C14 | H13 | 120.0° | 120.0° |
| N12 | C13 | C14 | H13A | 120.0° | 119.9° |
| N12 | C13 | H13 | H13A | 119.4° | 120.1° |
| N12 | C13 | C14 | O15 | 51.1° | 56.9° |
| N12 | C13 | C14 | H14 | 68.9° | 176.8° |
| N12 | C13 | C14 | H14A | 171.1° | 63.0° |
| C13 | N12 | C17 | C16 | 44.1° | 58.6° |
| C13 | N12 | C17 | H17 | 75.9° | 178.6° |
| C13 | N12 | C17 | H17A | 164.1° | 61.3° |
| C17 | N12 | C13 | C14 | 43.1° | 58.7° |
| C17 | N12 | C13 | H13 | 163.0° | 61.3° |
| C17 | N12 | C13 | H13A | 76.9° | 178.5° |
| N12 | C17 | C16 | O15 | 53.6° | 56.8° |
| N12 | C17 | C16 | H17 | 120.0° | 119.9° |
| N12 | C17 | C16 | H17A | 120.0° | 119.9° |
| N12 | C17 | C16 | H16 | 66.4° | 176.7° |
| N12 | C17 | C16 | H16A | 173.6° | 63.1° |
| N12 | C17 | H17 | H17A | 119.8° | 120.1° |
| C14 | C13 | H13 | H13A | 119.4° | 120.1° |
| C13 | C14 | O15 | H14 | 120.0° | 119.9° |
| C13 | C14 | O15 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14A | 119.7° | 120.2° |
| C13 | C14 | O15 | C16 | 64.0° | 58.7° |
| H13 | C13 | C14 | O15 | 171.1° | 63.0° |
| H13 | C13 | C14 | H14 | 51.1° | 56.8° |
| H13 | C13 | C14 | H14A | 68.9° | 177.0° |
| H13A | C13 | C14 | O15 | 68.8° | 176.8° |
| H13A | C13 | C14 | H14 | 171.2° | 63.3° |
| H13A | C13 | C14 | H14A | 51.2° | 56.9° |
| O15 | C14 | H14 | H14A | 119.6° | 120.1° |
| C14 | O15 | C16 | C17 | 65.5° | 58.7° |
| C14 | O15 | C16 | H16 | 54.5° | 178.7° |
| C14 | O15 | C16 | H16A | 174.5° | 61.3° |
| H14 | C14 | O15 | C16 | 56.0° | 178.6° |
| H14A | C14 | O15 | C16 | 176.0° | 61.3° |
| O15 | C16 | C17 | H16 | 120.0° | 119.9° |
| O15 | C16 | C17 | H16A | 120.0° | 120.0° |
| O15 | C16 | H16 | H16A | 119.8° | 120.0° |
| O15 | C16 | C17 | H17 | 66.4° | 176.8° |
| O15 | C16 | C17 | H17A | 173.6° | 63.1° |
| C17 | C16 | H16 | H16A | 119.7° | 120.2° |
| C16 | C17 | H17 | H17A | 119.8° | 120.1° |
| H16 | C16 | C17 | H17 | 173.7° | 63.3° |
| H16 | C16 | C17 | H17A | 53.6° | 56.8° |
| H16A | C16 | C17 | H17 | 53.7° | 56.8° |
| H16A | C16 | C17 | H17A | 66.4° | 177.0° |
| N18 | C19 | N20 | C21 | 15.2° | 5.8° |
| N18 | C19 | N20 | HN20 | 164.8° | 174.3° |
| C19 | N20 | C21 | HN20 | 180.0° | 179.9° |
| C19 | N20 | C21 | C24 | 177.5° | 142.2° |
| C19 | N20 | C21 | C22 | 2.3° | 38.1° |
| N20 | C21 | C24 | C22 | 179.8° | 179.7° |
| N20 | C21 | C22 | C23 | 179.9° | 180.0° |
| N20 | C21 | C22 | H22 | 0.1° | 0.1° |
| N20 | C21 | C24 | C25 | 179.8° | 180.0° |
| N20 | C21 | C24 | H24 | 0.2° | 0.0° |
| HN20 | N20 | C21 | C24 | 2.5° | 37.9° |
| HN20 | N20 | C21 | C22 | 177.7° | 141.8° |
| C24 | C21 | C22 | C23 | 0.1° | 0.3° |
| C24 | C21 | C22 | H22 | 179.9° | 179.7° |
| C21 | C24 | C25 | H24 | 180.0° | 180.0° |
| C21 | C24 | C25 | O26 | 179.9° | 180.0° |
| C21 | C24 | C25 | C28 | 0.0° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C28 | 0.1° | 0.1° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C22 | C21 | C24 | C25 | 0.0° | 0.3° |
| C22 | C21 | C24 | H24 | 180.0° | 179.7° |
| C22 | C23 | C28 | H23 | 180.0° | 180.0° |
| C22 | C23 | C28 | C25 | 0.1° | 0.3° |
| C22 | C23 | C28 | O29 | 180.0° | 180.0° |
| H22 | C22 | C23 | C28 | 179.8° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| C23 | C28 | C25 | C24 | 0.0° | 0.3° |
| C23 | C28 | C25 | O26 | 179.9° | 179.7° |
| C23 | C28 | C25 | O29 | 179.9° | 179.7° |
| C23 | C28 | O29 | C30 | 6.0° | 0.3° |
| H23 | C23 | C28 | C25 | 179.9° | 179.7° |
| H23 | C23 | C28 | O29 | 0.0° | 0.0° |
| C24 | C25 | O26 | C28 | 179.9° | 179.9° |
| C24 | C25 | O26 | C27 | 4.2° | 0.1° |
| C24 | C25 | C28 | O29 | 179.9° | 180.0° |
| H24 | C24 | C25 | O26 | 0.1° | 0.1° |
| H24 | C24 | C25 | C28 | 180.0° | 180.0° |
| C25 | O26 | C27 | H27 | 180.0° | 60.0° |
| C25 | O26 | C27 | H27A | 60.0° | 60.0° |
| C25 | O26 | C27 | H27B | 60.0° | 180.0° |
| O26 | C25 | C28 | O29 | 0.0° | 0.0° |
| C28 | C25 | O26 | C27 | 175.7° | 180.0° |
| C25 | C28 | O29 | C30 | 173.9° | 180.0° |
| O26 | C27 | H27 | H27A | 120.0° | 120.0° |
| O26 | C27 | H27 | H27B | 120.0° | 120.1° |
| O26 | C27 | H27A | H27B | 120.0° | 120.1° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| C28 | O29 | C30 | H30 | 180.0° | 60.0° |
| C28 | O29 | C30 | H30A | 60.0° | 60.0° |
| C28 | O29 | C30 | H30B | 60.0° | 180.0° |
| O29 | C30 | H30 | H30A | 120.0° | 120.0° |
| O29 | C30 | H30 | H30B | 120.0° | 120.0° |
| O29 | C30 | H30A | H30B | 120.0° | 120.0° |
| H30 | C30 | H30A | H30B | 120.0° | 119.9° |
