CCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| O2 | C2 | doub | 1.22Å | 1.22Å | |
| N2 | C1 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | H43 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C5 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | O3 | sing | 1.43Å | 1.44Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C14 | O4 | sing | 1.43Å | 1.44Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 124.1° | 120.6° |
| C1 | N1 | H1 | 107.0° | 119.7° |
| N1 | C1 | O1 | 120.4° | 119.5° |
| N1 | C1 | N2 | 119.7° | 120.9° |
| C5 | N1 | H1 | 107.1° | 119.7° |
| N1 | C5 | C3 | 118.1° | 119.6° |
| N1 | C5 | C11 | 117.5° | 120.2° |
| O1 | C1 | N2 | 119.9° | 119.5° |
| O2 | C2 | N2 | 121.4° | 120.3° |
| O2 | C2 | C3 | 119.9° | 120.3° |
| C1 | N2 | C2 | 120.5° | 120.3° |
| C1 | N2 | H2 | 120.0° | 119.9° |
| C2 | N2 | H2 | 119.5° | 119.9° |
| N2 | C2 | C3 | 118.7° | 119.4° |
| C2 | C3 | C4 | 117.5° | 120.5° |
| C2 | C3 | C5 | 118.9° | 119.1° |
| C4 | C3 | C5 | 123.6° | 120.4° |
| C3 | C4 | H43 | 117.5° | 109.5° |
| C3 | C4 | H42 | 109.3° | 109.4° |
| C3 | C4 | H41 | 109.3° | 109.5° |
| C3 | C5 | C11 | 124.4° | 120.2° |
| H43 | C4 | H42 | 109.4° | 109.4° |
| H43 | C4 | H41 | 109.3° | 109.5° |
| H42 | C4 | H41 | 100.8° | 109.5° |
| C5 | C11 | C12 | 117.2° | 109.4° |
| C5 | C11 | H112 | 109.4° | 109.5° |
| C5 | C11 | H111 | 109.4° | 109.5° |
| C12 | C11 | H112 | 109.4° | 109.4° |
| C12 | C11 | H111 | 109.4° | 109.5° |
| C11 | C12 | C13 | 111.0° | 109.5° |
| C11 | C12 | C14 | 112.4° | 109.5° |
| C11 | C12 | H12 | 107.1° | 109.5° |
| H112 | C11 | H111 | 100.8° | 109.5° |
| C13 | C12 | C14 | 111.5° | 109.4° |
| C13 | C12 | H12 | 108.0° | 109.4° |
| C12 | C13 | O3 | 113.8° | 109.5° |
| C12 | C13 | H132 | 110.6° | 109.4° |
| C12 | C13 | H131 | 110.6° | 109.4° |
| C14 | C12 | H12 | 106.5° | 109.4° |
| C12 | C14 | O4 | 112.6° | 109.5° |
| C12 | C14 | H142 | 111.0° | 109.5° |
| C12 | C14 | H141 | 111.0° | 109.5° |
| O3 | C13 | H132 | 110.6° | 109.5° |
| O3 | C13 | H131 | 110.7° | 109.5° |
| C13 | O3 | H3 | 113.8° | 106.8° |
| H132 | C13 | H131 | 99.7° | 109.4° |
| O4 | C14 | H142 | 111.0° | 109.5° |
| O4 | C14 | H141 | 111.0° | 109.4° |
| C14 | O4 | H4 | 112.7° | 106.9° |
| H142 | C14 | H141 | 99.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C5 | H1 | 125.2° | 179.9° |
| N1 | C1 | O1 | N2 | 179.7° | 179.8° |
| N1 | C1 | N2 | C2 | 0.2° | 0.2° |
| N1 | C1 | N2 | H2 | 179.7° | 180.0° |
| C1 | N1 | C5 | C3 | 0.4° | 0.1° |
| C1 | N1 | C5 | C11 | 179.2° | 180.0° |
| C5 | N1 | C1 | O1 | 179.8° | 180.0° |
| C5 | N1 | C1 | N2 | 0.5° | 0.1° |
| N1 | C5 | C3 | C2 | 0.1° | 0.3° |
| N1 | C5 | C3 | C4 | 179.8° | 179.9° |
| N1 | C5 | C3 | C11 | 179.6° | 179.9° |
| N1 | C5 | C11 | C12 | 58.8° | 88.9° |
| N1 | C5 | C11 | H112 | 66.5° | 151.2° |
| N1 | C5 | C11 | H111 | 176.0° | 31.1° |
| H1 | N1 | C1 | O1 | 54.9° | 0.1° |
| H1 | N1 | C1 | N2 | 124.8° | 179.9° |
| H1 | N1 | C5 | C3 | 124.8° | 180.0° |
| H1 | N1 | C5 | C11 | 55.6° | 0.1° |
| O1 | C1 | N2 | C2 | 179.9° | 179.7° |
| O1 | C1 | N2 | H2 | 0.1° | 0.1° |
| O2 | C2 | N2 | C1 | 179.9° | 180.0° |
| O2 | C2 | N2 | C3 | 180.0° | 179.5° |
| O2 | C2 | N2 | H2 | 0.1° | 0.2° |
| O2 | C2 | C3 | C4 | 0.1° | 0.3° |
| O2 | C2 | C3 | C5 | 179.8° | 180.0° |
| C1 | N2 | C2 | H2 | 180.0° | 179.8° |
| C1 | N2 | C2 | C3 | 0.1° | 0.5° |
| N2 | C2 | C3 | C4 | 179.9° | 179.8° |
| N2 | C2 | C3 | C5 | 0.2° | 0.6° |
| H2 | N2 | C2 | C3 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H43 | 180.0° | 5.2° |
| C2 | C3 | C4 | H42 | 54.7° | 114.7° |
| C2 | C3 | C4 | H41 | 54.7° | 125.3° |
| C2 | C3 | C5 | C11 | 179.5° | 179.6° |
| C3 | C4 | H43 | H42 | 125.2° | 119.9° |
| C3 | C4 | H43 | H41 | 125.3° | 120.0° |
| C3 | C4 | H42 | H41 | 115.0° | 120.0° |
| C4 | C3 | C5 | C11 | 0.6° | 0.1° |
| C5 | C3 | C4 | H43 | 0.1° | 175.1° |
| C5 | C3 | C4 | H42 | 125.2° | 64.9° |
| C5 | C3 | C4 | H41 | 125.3° | 55.0° |
| C3 | C5 | C11 | C12 | 120.8° | 91.2° |
| C3 | C5 | C11 | H112 | 114.0° | 28.7° |
| C3 | C5 | C11 | H111 | 4.5° | 148.8° |
| H43 | C4 | H42 | H41 | 115.1° | 120.1° |
| C5 | C11 | C12 | H112 | 125.2° | 120.0° |
| C5 | C11 | C12 | H111 | 125.2° | 120.0° |
| C5 | C11 | H112 | H111 | 115.2° | 120.1° |
| C5 | C11 | C12 | C13 | 130.0° | 174.6° |
| C5 | C11 | C12 | C14 | 104.3° | 65.4° |
| C5 | C11 | C12 | H12 | 12.3° | 54.6° |
| C12 | C11 | H112 | H111 | 115.2° | 120.0° |
| C11 | C12 | C13 | C14 | 126.2° | 120.0° |
| C11 | C12 | C13 | H12 | 117.1° | 120.1° |
| C11 | C12 | C14 | H12 | 117.0° | 120.0° |
| C11 | C12 | C13 | O3 | 48.3° | 180.0° |
| C11 | C12 | C13 | H132 | 77.0° | 60.0° |
| C11 | C12 | C13 | H131 | 173.5° | 59.9° |
| C11 | C12 | C14 | O4 | 47.8° | 60.1° |
| C11 | C12 | C14 | H142 | 77.5° | 59.9° |
| C11 | C12 | C14 | H141 | 173.1° | 179.9° |
| H112 | C11 | C12 | C13 | 104.7° | 54.6° |
| H112 | C11 | C12 | C14 | 20.9° | 174.6° |
| H112 | C11 | C12 | H12 | 137.6° | 65.4° |
| H111 | C11 | C12 | C13 | 4.8° | 65.3° |
| H111 | C11 | C12 | C14 | 130.5° | 54.7° |
| H111 | C11 | C12 | H12 | 112.9° | 174.7° |
| C13 | C12 | C14 | H12 | 117.6° | 119.9° |
| C12 | C13 | O3 | H132 | 125.2° | 120.0° |
| C12 | C13 | O3 | H131 | 125.3° | 120.0° |
| C12 | C13 | H132 | H131 | 116.5° | 119.9° |
| C13 | C12 | C14 | O4 | 173.2° | 60.0° |
| C13 | C12 | C14 | H142 | 47.9° | 180.0° |
| C13 | C12 | C14 | H141 | 61.6° | 60.0° |
| C12 | C13 | O3 | H3 | 180.0° | 180.0° |
| C14 | C12 | C13 | O3 | 77.9° | 59.9° |
| C14 | C12 | C13 | H132 | 156.9° | 180.0° |
| C14 | C12 | C13 | H131 | 47.4° | 60.1° |
| C12 | C14 | O4 | H142 | 125.3° | 120.0° |
| C12 | C14 | O4 | H141 | 125.2° | 120.0° |
| C12 | C14 | H142 | H141 | 116.9° | 120.0° |
| C12 | C14 | O4 | H4 | 180.0° | 175.1° |
| H12 | C12 | C13 | O3 | 165.4° | 60.0° |
| H12 | C12 | C13 | H132 | 40.2° | 60.1° |
| H12 | C12 | C13 | H131 | 69.3° | NaN° |
| H12 | C12 | C14 | O4 | 69.2° | 179.9° |
| H12 | C12 | C14 | H142 | 165.6° | 60.1° |
| H12 | C12 | C14 | H141 | 56.1° | 59.9° |
| O3 | C13 | H132 | H131 | 116.5° | 120.0° |
| H132 | C13 | O3 | H3 | 54.8° | 60.0° |
| H131 | C13 | O3 | H3 | 54.7° | 60.0° |
| O4 | C14 | H142 | H141 | 116.9° | 119.9° |
| H142 | C14 | O4 | H4 | 54.8° | 64.8° |
| H141 | C14 | O4 | H4 | 54.7° | 55.1° |
