NCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | sing | 1.37Å | 1.46Å | |
| N1 | C1 | sing | 1.34Å | 1.42Å | |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C3 | C5 | doub | 1.35Å | 1.37Å | |
| C5 | C11 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | sing | 1.43Å | 1.44Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C13 | O3 | sing | 1.43Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.42Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| O2 | C2 | doub | 1.22Å | 1.21Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C1 | sing | 1.35Å | 1.30Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C1 | 126.6° | 120.6° |
| C5 | N1 | C6 | 118.4° | 119.7° |
| N1 | C5 | C3 | 112.6° | 119.7° |
| N1 | C5 | C11 | 113.0° | 120.2° |
| C1 | N1 | C6 | 114.9° | 119.7° |
| N1 | C1 | N2 | 119.6° | 121.0° |
| N1 | C1 | O1 | 119.1° | 119.6° |
| N1 | C6 | H6 | 109.5° | 109.5° |
| N1 | C6 | H6A | 109.5° | 109.5° |
| N1 | C6 | H6B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| C3 | C5 | C11 | 134.4° | 120.2° |
| C5 | C3 | C4 | 123.6° | 120.4° |
| C5 | C3 | C2 | 117.7° | 119.1° |
| C5 | C11 | C12 | 125.1° | 109.4° |
| C5 | C11 | H11 | 104.6° | 109.5° |
| C5 | C11 | H11A | 100.9° | 109.5° |
| C12 | C11 | H11 | 104.5° | 109.5° |
| C12 | C11 | H11A | 100.9° | 109.4° |
| C11 | C12 | C13 | 110.3° | 109.5° |
| C11 | C12 | C14 | 107.1° | 109.5° |
| C11 | C12 | H12 | 110.4° | 109.5° |
| H11 | C11 | H11A | 122.7° | 109.4° |
| C13 | C12 | C14 | 109.3° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.5° |
| C12 | C13 | O3 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.4° |
| C14 | C12 | H12 | 111.5° | 109.5° |
| C12 | C14 | O4 | 111.1° | 109.5° |
| C12 | C14 | H14 | 109.0° | 109.5° |
| C12 | C14 | H14A | 108.6° | 109.5° |
| O4 | C14 | H14 | 108.9° | 109.5° |
| O4 | C14 | H14A | 108.6° | 109.5° |
| C14 | O4 | HO4 | 109.5° | 114.0° |
| H14 | C14 | H14A | 110.7° | 109.4° |
| O3 | C13 | H13 | 109.5° | 109.5° |
| O3 | C13 | H13A | 109.5° | 109.5° |
| C13 | O3 | HO3 | 109.5° | 114.0° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| C4 | C3 | C2 | 118.7° | 120.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.4° | 109.5° |
| C3 | C2 | O2 | 116.6° | 120.3° |
| C3 | C2 | N2 | 124.7° | 119.4° |
| H4 | C4 | H4A | 109.5° | 109.4° |
| H4 | C4 | H4B | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| O2 | C2 | N2 | 118.6° | 120.3° |
| C2 | N2 | C1 | 118.8° | 120.2° |
| C2 | N2 | HN2 | 120.6° | 119.9° |
| C1 | N2 | HN2 | 120.6° | 119.9° |
| N2 | C1 | O1 | 121.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C1 | C6 | 179.9° | 179.7° |
| C5 | N1 | C6 | H6 | 47.0° | 174.6° |
| C5 | N1 | C6 | H6A | 167.0° | 65.4° |
| C5 | N1 | C6 | H6B | 73.0° | 54.6° |
| N1 | C5 | C3 | C11 | 179.5° | 179.9° |
| N1 | C5 | C11 | C12 | 107.6° | 78.7° |
| N1 | C5 | C11 | H11 | 12.4° | 161.2° |
| N1 | C5 | C11 | H11A | 140.7° | 41.2° |
| N1 | C5 | C3 | C4 | 179.7° | 180.0° |
| N1 | C5 | C3 | C2 | 0.6° | 0.1° |
| C5 | N1 | C1 | N2 | 0.1° | 0.0° |
| C5 | N1 | C1 | O1 | 179.6° | 179.7° |
| C1 | N1 | C6 | H6 | 133.0° | 5.6° |
| C1 | N1 | C6 | H6A | 13.0° | 114.4° |
| C1 | N1 | C6 | H6B | 107.0° | 125.6° |
| C1 | N1 | C5 | C3 | 0.5° | 0.0° |
| C1 | N1 | C5 | C11 | 179.9° | 179.9° |
| N1 | C1 | N2 | C2 | 0.0° | 0.0° |
| N1 | C1 | N2 | O1 | 179.7° | 179.6° |
| N1 | C1 | N2 | HN2 | 180.0° | 180.0° |
| N1 | C6 | H6 | H6A | 120.0° | 120.0° |
| N1 | C6 | H6 | H6B | 120.0° | 120.0° |
| N1 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | N1 | C5 | C3 | 179.5° | 179.8° |
| C6 | N1 | C5 | C11 | 0.1° | 0.3° |
| C6 | N1 | C1 | N2 | 179.8° | 179.7° |
| C6 | N1 | C1 | O1 | 0.5° | 0.1° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| C3 | C5 | C11 | C12 | 71.9° | 101.3° |
| C3 | C5 | C11 | H11 | 168.1° | 18.7° |
| C3 | C5 | C11 | H11A | 39.8° | 138.7° |
| C5 | C3 | C4 | C2 | 179.7° | 179.9° |
| C5 | C3 | C4 | H4 | 111.1° | 84.6° |
| C5 | C3 | C4 | H4A | 8.9° | 155.5° |
| C5 | C3 | C4 | H4B | 128.9° | 35.5° |
| C5 | C3 | C2 | O2 | 179.4° | 180.0° |
| C5 | C3 | C2 | N2 | 0.5° | 0.1° |
| C5 | C11 | C12 | H11 | 120.0° | 120.1° |
| C5 | C11 | C12 | H11A | 111.8° | 120.0° |
| C5 | C11 | H11 | H11A | 113.6° | 120.1° |
| C5 | C11 | C12 | C13 | 116.6° | 174.6° |
| C5 | C11 | C12 | C14 | 124.6° | 65.4° |
| C5 | C11 | C12 | H12 | 3.1° | 54.6° |
| C11 | C5 | C3 | C4 | 0.2° | 0.1° |
| C11 | C5 | C3 | C2 | 179.9° | 180.0° |
| C12 | C11 | H11 | H11A | 113.5° | 119.9° |
| C11 | C12 | C13 | C14 | 117.4° | 120.0° |
| C11 | C12 | C13 | H12 | 121.0° | 120.0° |
| C11 | C12 | C14 | H12 | 120.9° | 120.0° |
| C11 | C12 | C14 | O4 | 61.1° | 174.9° |
| C11 | C12 | C14 | H14 | 58.9° | 54.9° |
| C11 | C12 | C14 | H14A | 179.6° | 65.0° |
| C11 | C12 | C13 | O3 | 88.0° | 175.0° |
| C11 | C12 | C13 | H13 | 32.0° | 65.0° |
| C11 | C12 | C13 | H13A | 152.0° | 55.0° |
| H11 | C11 | C12 | C13 | 123.4° | 65.3° |
| H11 | C11 | C12 | C14 | 4.6° | 54.6° |
| H11 | C11 | C12 | H12 | 116.9° | 174.6° |
| H11A | C11 | C12 | C13 | 4.9° | 54.6° |
| H11A | C11 | C12 | C14 | 123.6° | 174.6° |
| H11A | C11 | C12 | H12 | 114.8° | 65.4° |
| C13 | C12 | C14 | H12 | 119.7° | 120.0° |
| C13 | C12 | C14 | O4 | 179.4° | 65.1° |
| C13 | C12 | C14 | H14 | 60.6° | 174.9° |
| C13 | C12 | C14 | H14A | 60.1° | 55.0° |
| C12 | C13 | O3 | H13 | 120.0° | 120.0° |
| C12 | C13 | O3 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | O3 | HO3 | 120.7° | 179.9° |
| C12 | C14 | O4 | H14 | 120.0° | 120.0° |
| C12 | C14 | O4 | H14A | 119.3° | 120.0° |
| C12 | C14 | H14 | H14A | 119.4° | 120.0° |
| C12 | C14 | O4 | HO4 | 109.0° | 180.0° |
| C14 | C12 | C13 | O3 | 29.4° | 65.0° |
| C14 | C12 | C13 | H13 | 149.4° | 55.0° |
| C14 | C12 | C13 | H13A | 90.6° | 175.0° |
| H12 | C12 | C14 | O4 | 59.8° | 54.9° |
| H12 | C12 | C14 | H14 | 179.8° | 65.1° |
| H12 | C12 | C14 | H14A | 59.6° | 175.0° |
| H12 | C12 | C13 | O3 | 151.0° | 55.0° |
| H12 | C12 | C13 | H13 | 89.0° | 175.0° |
| H12 | C12 | C13 | H13A | 31.0° | 65.0° |
| O4 | C14 | H14 | H14A | 119.3° | 120.0° |
| H14 | C14 | O4 | HO4 | 11.0° | 60.0° |
| H14A | C14 | O4 | HO4 | 131.7° | 60.0° |
| O3 | C13 | H13 | H13A | 120.0° | 120.0° |
| H13 | C13 | O3 | HO3 | 119.2° | 60.1° |
| H13A | C13 | O3 | HO3 | 0.8° | 60.0° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | C3 | C2 | O2 | 0.3° | 0.1° |
| C4 | C3 | C2 | N2 | 179.8° | 180.0° |
| C2 | C3 | C4 | H4 | 69.2° | 95.3° |
| C2 | C3 | C4 | H4A | 170.8° | 24.6° |
| C2 | C3 | C4 | H4B | 50.8° | 144.6° |
| C3 | C2 | O2 | N2 | 179.9° | 179.9° |
| C3 | C2 | N2 | C1 | 0.2° | 0.0° |
| C3 | C2 | N2 | HN2 | 179.8° | 180.0° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| O2 | C2 | N2 | C1 | 179.8° | 180.0° |
| O2 | C2 | N2 | HN2 | 0.2° | 0.0° |
| C2 | N2 | C1 | HN2 | 180.0° | 180.0° |
| C2 | N2 | C1 | O1 | 179.7° | 179.7° |
| HN2 | N2 | C1 | O1 | 0.3° | 0.4° |
