PRD_000598
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C14 | sing | 1.35Å | 1.36Å | |
| C2 | C1 | sing | 1.54Å | 1.56Å | |
| C7 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O22 | C7 | doub | 1.21Å | 1.21Å | |
| C7 | N23 | sing | 1.35Å | 1.35Å | |
| C24 | N23 | sing | 1.46Å | 1.46Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C21 | sing | 1.48Å | 1.60Å | |
| C21 | N46 | doub | 1.30Å | 1.32Å | |
| C21 | N47 | sing | 1.38Å | 1.31Å | |
| N46 | HN46 | sing | 0.97Å | 1.00Å | |
| N47 | HN47 | sing | 0.97Å | 1.00Å | |
| N47 | HN4A | sing | 0.97Å | 1.00Å | |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.55Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.55Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C14 | O32 | doub | 1.21Å | 1.24Å | |
| C14 | C5 | sing | 1.51Å | 1.52Å | |
| N13 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | C33 | sing | 1.53Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| N13 | HN1A | sing | 1.01Å | 1.00Å | |
| C33 | C48 | sing | 1.53Å | 1.54Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C48 | H48B | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 115.2° | 108.7° |
| C1 | N1 | C14 | 120.2° | 125.7° |
| N1 | C1 | C2 | 102.1° | 107.3° |
| N1 | C1 | C7 | 109.3° | 109.9° |
| N1 | C1 | H1 | 114.0° | 109.9° |
| C4 | N1 | C14 | 124.2° | 125.6° |
| N1 | C4 | C3 | 98.4° | 104.7° |
| N1 | C4 | H4 | 113.4° | 110.7° |
| N1 | C4 | H4A | 115.6° | 110.2° |
| N1 | C14 | O32 | 121.7° | 120.0° |
| N1 | C14 | C5 | 124.3° | 120.0° |
| C2 | C1 | C7 | 108.9° | 110.0° |
| C2 | C1 | H1 | 114.4° | 109.9° |
| C1 | C2 | C3 | 100.8° | 102.9° |
| C1 | C2 | H2 | 112.5° | 110.7° |
| C1 | C2 | H2A | 114.3° | 110.7° |
| C7 | C1 | H1 | 107.9° | 109.8° |
| C1 | C7 | O22 | 118.1° | 120.0° |
| C1 | C7 | N23 | 117.1° | 120.0° |
| O22 | C7 | N23 | 124.8° | 120.0° |
| C7 | N23 | C24 | 117.0° | 120.0° |
| C7 | N23 | HN23 | 121.5° | 119.9° |
| C24 | N23 | HN23 | 121.5° | 120.1° |
| N23 | C24 | C25 | 107.3° | 109.4° |
| N23 | C24 | H24 | 110.2° | 109.5° |
| N23 | C24 | H24A | 110.7° | 109.4° |
| C25 | C24 | H24 | 110.2° | 109.5° |
| C25 | C24 | H24A | 110.7° | 109.4° |
| C24 | C25 | C26 | 120.1° | 119.8° |
| C24 | C25 | C30 | 120.7° | 119.9° |
| H24 | C24 | H24A | 107.8° | 109.5° |
| C26 | C25 | C30 | 119.2° | 120.2° |
| C25 | C26 | C27 | 119.9° | 120.2° |
| C25 | C26 | H26 | 120.1° | 119.9° |
| C25 | C30 | C29 | 121.2° | 120.1° |
| C25 | C30 | H30 | 119.4° | 119.9° |
| C27 | C26 | H26 | 120.1° | 119.9° |
| C26 | C27 | C28 | 120.9° | 119.8° |
| C26 | C27 | H27 | 119.6° | 120.1° |
| C28 | C27 | H27 | 119.5° | 120.1° |
| C27 | C28 | C29 | 118.9° | 119.7° |
| C27 | C28 | C21 | 120.4° | 120.1° |
| C29 | C28 | C21 | 120.7° | 120.1° |
| C28 | C29 | C30 | 119.9° | 119.9° |
| C28 | C29 | H29 | 120.1° | 120.0° |
| C28 | C21 | N46 | 118.4° | 120.0° |
| C28 | C21 | N47 | 119.6° | 120.0° |
| N46 | C21 | N47 | 122.0° | 120.0° |
| C21 | N46 | HN46 | 107.2° | 120.0° |
| C21 | N47 | HN47 | 107.2° | 120.0° |
| C21 | N47 | HN4A | 126.4° | 120.0° |
| HN47 | N47 | HN4A | 126.4° | 120.0° |
| C30 | C29 | H29 | 120.0° | 120.1° |
| C29 | C30 | H30 | 119.4° | 119.9° |
| C3 | C2 | H2 | 112.5° | 110.8° |
| C3 | C2 | H2A | 114.3° | 110.7° |
| C2 | C3 | C4 | 102.5° | 101.5° |
| C2 | C3 | H3 | 111.9° | 110.9° |
| C2 | C3 | H3A | 113.4° | 111.0° |
| H2 | C2 | H2A | 103.0° | 110.8° |
| C4 | C3 | H3 | 111.9° | 111.2° |
| C4 | C3 | H3A | 113.4° | 110.9° |
| C3 | C4 | H4 | 113.3° | 110.4° |
| C3 | C4 | H4A | 115.6° | 110.4° |
| H3 | C3 | H3A | 104.2° | 110.9° |
| H4 | C4 | H4A | 101.3° | 110.4° |
| O32 | C14 | C5 | 113.9° | 120.0° |
| C14 | C5 | N13 | 111.3° | 109.5° |
| C14 | C5 | C33 | 108.5° | 109.5° |
| C14 | C5 | H5 | 107.4° | 109.5° |
| N13 | C5 | C33 | 104.5° | 109.4° |
| N13 | C5 | H5 | 111.2° | 109.5° |
| C5 | N13 | HN13 | 109.5° | 111.0° |
| C5 | N13 | HN1A | 109.5° | 111.0° |
| C33 | C5 | H5 | 113.9° | 109.5° |
| C5 | C33 | C48 | 124.1° | 109.5° |
| C5 | C33 | H33 | 104.9° | 109.5° |
| C5 | C33 | H33A | 101.4° | 109.5° |
| HN13 | N13 | HN1A | 109.4° | 111.0° |
| C48 | C33 | H33 | 104.9° | 109.4° |
| C33 | C48 | H48 | 109.5° | 109.5° |
| C33 | C48 | H48A | 109.5° | 109.5° |
| C33 | C48 | H48B | 109.5° | 109.5° |
| C48 | C33 | H33A | 101.4° | 109.5° |
| H33 | C33 | H33A | 121.8° | 109.4° |
| H48 | C48 | H48A | 109.5° | 109.4° |
| H48 | C48 | H48B | 109.4° | 109.4° |
| H48A | C48 | H48B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C4 | C14 | 173.9° | 179.7° |
| N1 | C1 | C2 | C7 | 115.5° | 119.5° |
| N1 | C1 | C2 | H1 | 123.7° | 119.5° |
| N1 | C1 | C7 | H1 | 124.5° | 121.1° |
| N1 | C1 | C7 | O22 | 40.9° | 0.0° |
| N1 | C1 | C7 | N23 | 140.3° | 180.0° |
| N1 | C1 | C2 | C3 | 29.4° | 22.1° |
| N1 | C1 | C2 | H2 | 90.6° | 140.5° |
| N1 | C1 | C2 | H2A | 152.4° | 96.2° |
| C1 | N1 | C4 | C3 | 23.9° | 24.5° |
| C1 | N1 | C4 | H4 | 143.9° | 94.4° |
| C1 | N1 | C4 | H4A | 99.8° | 143.2° |
| C1 | N1 | C14 | O32 | 1.5° | 0.1° |
| C1 | N1 | C14 | C5 | 179.2° | 180.0° |
| C4 | N1 | C1 | C2 | 3.4° | 1.3° |
| C4 | N1 | C1 | C7 | 118.6° | 120.9° |
| C4 | N1 | C1 | H1 | 120.6° | 118.1° |
| N1 | C4 | C3 | C2 | 41.4° | 37.3° |
| N1 | C4 | C3 | H4 | 120.0° | 119.1° |
| N1 | C4 | C3 | H4A | 123.7° | 118.5° |
| N1 | C4 | C3 | H3 | 161.3° | 80.8° |
| N1 | C4 | C3 | H3A | 81.2° | 155.3° |
| N1 | C4 | H4 | H4A | 124.5° | 122.2° |
| C4 | N1 | C14 | O32 | 175.1° | 179.7° |
| C4 | N1 | C14 | C5 | 5.6° | 0.4° |
| C14 | N1 | C1 | C2 | 170.8° | 179.0° |
| C14 | N1 | C1 | C7 | 55.6° | 59.4° |
| C14 | N1 | C1 | H1 | 65.3° | 61.6° |
| C14 | N1 | C4 | C3 | 162.2° | 155.9° |
| C14 | N1 | C4 | H4 | 42.2° | 85.2° |
| C14 | N1 | C4 | H4A | 74.1° | 37.1° |
| N1 | C14 | O32 | C5 | 179.4° | 180.0° |
| N1 | C14 | C5 | N13 | 133.9° | 160.0° |
| N1 | C14 | C5 | C33 | 111.6° | 80.0° |
| N1 | C14 | C5 | H5 | 11.9° | 40.0° |
| C2 | C1 | C7 | H1 | 124.7° | 121.0° |
| C2 | C1 | C7 | O22 | 69.9° | 117.9° |
| C2 | C1 | C7 | N23 | 108.9° | 62.1° |
| C1 | C2 | C3 | H2 | 120.0° | 118.4° |
| C1 | C2 | C3 | H2A | 123.0° | 118.3° |
| C1 | C2 | H2 | H2A | 123.5° | 123.2° |
| C1 | C2 | C3 | C4 | 44.8° | 35.6° |
| C1 | C2 | C3 | H3 | 164.7° | 82.6° |
| C1 | C2 | C3 | H3A | 77.8° | 153.6° |
| C1 | C7 | O22 | N23 | 178.7° | 179.9° |
| C1 | C7 | N23 | C24 | 177.4° | 179.9° |
| C1 | C7 | N23 | HN23 | 2.6° | 0.0° |
| C7 | C1 | C2 | C3 | 144.9° | 97.4° |
| C7 | C1 | C2 | H2 | 24.9° | 21.1° |
| C7 | C1 | C2 | H2A | 92.1° | 144.3° |
| H1 | C1 | C7 | O22 | 165.4° | 121.1° |
| H1 | C1 | C7 | N23 | 15.8° | 58.9° |
| H1 | C1 | C2 | C3 | 94.3° | 141.6° |
| H1 | C1 | C2 | H2 | 145.7° | 100.0° |
| H1 | C1 | C2 | H2A | 28.7° | 23.3° |
| O22 | C7 | N23 | C24 | 3.9° | 0.0° |
| O22 | C7 | N23 | HN23 | 176.1° | 179.9° |
| C7 | N23 | C24 | HN23 | 180.0° | 179.9° |
| C7 | N23 | C24 | C25 | 106.0° | 180.0° |
| C7 | N23 | C24 | H24 | 134.0° | 60.0° |
| C7 | N23 | C24 | H24A | 14.8° | 60.1° |
| N23 | C24 | C25 | H24 | 120.0° | 120.1° |
| N23 | C24 | C25 | H24A | 120.9° | 119.9° |
| N23 | C24 | H24 | H24A | 120.9° | 120.0° |
| N23 | C24 | C25 | C26 | 100.0° | 90.0° |
| N23 | C24 | C25 | C30 | 80.0° | 90.2° |
| HN23 | N23 | C24 | C25 | 74.0° | 0.1° |
| HN23 | N23 | C24 | H24 | 46.0° | 119.9° |
| HN23 | N23 | C24 | H24A | 165.2° | 120.0° |
| C25 | C24 | H24 | H24A | 120.9° | 120.0° |
| C24 | C25 | C26 | C30 | 180.0° | 179.8° |
| C24 | C25 | C26 | C27 | 180.0° | 180.0° |
| C24 | C25 | C26 | H26 | 0.0° | 0.0° |
| C24 | C25 | C30 | C29 | 179.9° | 179.7° |
| C24 | C25 | C30 | H30 | 0.1° | 0.0° |
| H24 | C24 | C25 | C26 | 20.1° | 30.0° |
| H24 | C24 | C25 | C30 | 159.9° | 149.7° |
| H24A | C24 | C25 | C26 | 139.2° | 150.0° |
| H24A | C24 | C25 | C30 | 40.8° | 29.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C25 | C26 | C27 | H27 | 180.0° | 179.9° |
| C26 | C25 | C30 | C29 | 0.0° | 0.5° |
| C26 | C25 | C30 | H30 | 179.9° | 179.8° |
| C30 | C25 | C26 | C27 | 0.0° | 0.3° |
| C30 | C25 | C26 | H26 | 180.0° | 179.7° |
| C25 | C30 | C29 | C28 | 0.0° | 0.5° |
| C25 | C30 | C29 | H30 | 180.0° | 179.7° |
| C25 | C30 | C29 | H29 | 180.0° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | C21 | 179.9° | 180.0° |
| H26 | C26 | C27 | C28 | 180.0° | 180.0° |
| H26 | C26 | C27 | H27 | 0.0° | 0.1° |
| C27 | C28 | C29 | C21 | 179.9° | 180.0° |
| C27 | C28 | C21 | N46 | 157.6° | 0.0° |
| C27 | C28 | C21 | N47 | 22.4° | 180.0° |
| C27 | C28 | C29 | C30 | 0.0° | 0.2° |
| C27 | C28 | C29 | H29 | 180.0° | 179.9° |
| H27 | C27 | C28 | C29 | 180.0° | 180.0° |
| H27 | C27 | C28 | C21 | 0.1° | 0.1° |
| C29 | C28 | C21 | N46 | 22.3° | 179.9° |
| C29 | C28 | C21 | N47 | 157.7° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.9° |
| C28 | C29 | C30 | H30 | 179.9° | 179.8° |
| C28 | C21 | N46 | N47 | 180.0° | 179.9° |
| C28 | C21 | N46 | HN46 | 180.0° | 180.0° |
| C28 | C21 | N47 | HN47 | 0.0° | 0.1° |
| C28 | C21 | N47 | HN4A | 180.0° | 180.0° |
| C21 | C28 | C29 | C30 | 179.9° | 179.8° |
| C21 | C28 | C29 | H29 | 0.1° | 0.1° |
| N46 | C21 | N47 | HN47 | 180.0° | 180.0° |
| N46 | C21 | N47 | HN4A | 0.0° | 0.1° |
| N47 | C21 | N46 | HN46 | 0.0° | 0.0° |
| C21 | N47 | HN47 | HN4A | 180.0° | 179.9° |
| H29 | C29 | C30 | H30 | 0.1° | 0.1° |
| C3 | C2 | H2 | H2A | 123.5° | 123.2° |
| C2 | C3 | C4 | H3 | 120.0° | 118.1° |
| C2 | C3 | C4 | H3A | 122.6° | 118.0° |
| C2 | C3 | H3 | H3A | 122.9° | 123.9° |
| C2 | C3 | C4 | H4 | 161.4° | 81.8° |
| C2 | C3 | C4 | H4A | 82.4° | 155.8° |
| H2 | C2 | C3 | C4 | 75.2° | 154.0° |
| H2 | C2 | C3 | H3 | 44.7° | 35.8° |
| H2 | C2 | C3 | H3A | 162.2° | 88.0° |
| H2A | C2 | C3 | C4 | 167.8° | 82.7° |
| H2A | C2 | C3 | H3 | 72.2° | 159.1° |
| H2A | C2 | C3 | H3A | 45.2° | 35.3° |
| C4 | C3 | H3 | H3A | 122.8° | 124.0° |
| C3 | C4 | H4 | H4A | 124.4° | 122.3° |
| H3 | C3 | C4 | H4 | 78.6° | 160.1° |
| H3 | C3 | C4 | H4A | 37.6° | 37.8° |
| H3A | C3 | C4 | H4 | 38.8° | 36.2° |
| H3A | C3 | C4 | H4A | 155.1° | 86.1° |
| O32 | C14 | C5 | N13 | 46.7° | 20.0° |
| O32 | C14 | C5 | C33 | 67.8° | 100.0° |
| O32 | C14 | C5 | H5 | 168.6° | 140.0° |
| C14 | C5 | N13 | C33 | 116.9° | 120.0° |
| C14 | C5 | N13 | H5 | 119.8° | 120.0° |
| C14 | C5 | C33 | H5 | 119.6° | 120.0° |
| C14 | C5 | N13 | HN13 | 119.2° | 176.0° |
| C14 | C5 | N13 | HN1A | 0.8° | 60.0° |
| C14 | C5 | C33 | C48 | 71.6° | 175.0° |
| C14 | C5 | C33 | H33 | 48.4° | 55.0° |
| C14 | C5 | C33 | H33A | 175.9° | 65.0° |
| N13 | C5 | C33 | H5 | 121.6° | 120.0° |
| C5 | N13 | HN13 | HN1A | 120.0° | 124.0° |
| N13 | C5 | C33 | C48 | 169.5° | 65.0° |
| N13 | C5 | C33 | H33 | 70.5° | 175.0° |
| N13 | C5 | C33 | H33A | 57.1° | 55.1° |
| C33 | C5 | N13 | HN13 | 2.3° | 64.0° |
| C33 | C5 | N13 | HN1A | 117.7° | 60.0° |
| C5 | C33 | C48 | H33 | 120.0° | 120.0° |
| C5 | C33 | C48 | H33A | 112.4° | 120.0° |
| C5 | C33 | H33 | H33A | 114.0° | 120.0° |
| C5 | C33 | C48 | H48 | 1.0° | 180.0° |
| C5 | C33 | C48 | H48A | 119.0° | 60.0° |
| C5 | C33 | C48 | H48B | 120.9° | 60.0° |
| H5 | C5 | N13 | HN13 | 121.1° | 56.0° |
| H5 | C5 | N13 | HN1A | 118.9° | 180.0° |
| H5 | C5 | C33 | C48 | 47.9° | 55.0° |
| H5 | C5 | C33 | H33 | 168.0° | 65.0° |
| H5 | C5 | C33 | H33A | 64.5° | 175.0° |
| C48 | C33 | H33 | H33A | 114.0° | 120.0° |
| C33 | C48 | H48 | H48A | 120.0° | 120.1° |
| C33 | C48 | H48 | H48B | 120.0° | 120.0° |
| C33 | C48 | H48A | H48B | 120.0° | 120.0° |
| H33 | C33 | C48 | H48 | 121.0° | 60.0° |
| H33 | C33 | C48 | H48A | 1.0° | 180.0° |
| H33 | C33 | C48 | H48B | 119.0° | 60.0° |
| H48 | C48 | H48A | H48B | 120.0° | 119.9° |
| H48 | C48 | C33 | H33A | 111.5° | 60.0° |
| H48A | C48 | C33 | H33A | 128.5° | 60.0° |
| H48B | C48 | C33 | H33A | 8.5° | 180.0° |
