PCV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C8 | sing | 1.35Å | 1.41Å | |
N1 | C7 | sing | 1.46Å | 1.41Å | |
N1 | C1 | sing | 1.47Å | 1.48Å | |
C8 | O1 | doub | 1.21Å | 1.22Å | |
C8 | C9 | sing | 1.51Å | 1.48Å | |
C9 | C7 | sing | 1.53Å | 1.48Å | |
C9 | HC91 | sing | 1.09Å | 1.12Å | |
C9 | HC92 | sing | 1.09Å | 1.11Å | |
C7 | HC71 | sing | 1.09Å | 1.11Å | |
C7 | HC72 | sing | 1.09Å | 1.12Å | |
C1 | C2 | sing | 1.53Å | 1.58Å | |
C1 | C3 | sing | 1.51Å | 1.53Å | |
C1 | HC1 | sing | 1.09Å | 1.11Å | |
C2 | C4 | sing | 1.53Å | 1.56Å | |
C2 | O3 | sing | 1.43Å | 1.40Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | HC41 | sing | 1.09Å | 1.11Å | |
C4 | HC42 | sing | 1.09Å | 1.12Å | |
C5 | N2 | sing | 1.47Å | 1.47Å | |
C5 | HC51 | sing | 1.09Å | 1.11Å | |
C5 | HC52 | sing | 1.09Å | 1.11Å | |
N2 | HN21 | sing | 1.01Å | 1.02Å | |
N2 | HN22 | sing | 1.01Å | 1.02Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C3 | O2 | doub | 1.21Å | 1.33Å | |
C3 | O4 | sing | 1.34Å | 1.22Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | N1 | C7 | 93.5° | 90.7° |
C8 | N1 | C1 | 132.0° | 134.6° |
N1 | C8 | O1 | 135.2° | 131.9° |
N1 | C8 | C9 | 89.6° | 96.3° |
C7 | N1 | C1 | 134.6° | 134.6° |
N1 | C7 | C9 | 89.3° | 90.6° |
N1 | C7 | HC71 | 120.3° | 113.1° |
N1 | C7 | HC72 | 120.3° | 113.1° |
N1 | C1 | C2 | 114.2° | 109.5° |
N1 | C1 | C3 | 111.5° | 109.5° |
N1 | C1 | HC1 | 105.5° | 109.5° |
O1 | C8 | C9 | 135.2° | 131.8° |
C8 | C9 | C7 | 87.6° | 82.5° |
C8 | C9 | HC91 | 121.0° | 114.6° |
C8 | C9 | HC92 | 121.1° | 114.2° |
C7 | C9 | HC91 | 121.0° | 114.4° |
C7 | C9 | HC92 | 121.0° | 114.4° |
C9 | C7 | HC71 | 120.3° | 113.0° |
C9 | C7 | HC72 | 120.3° | 113.1° |
HC91 | C9 | HC92 | 88.8° | 113.4° |
HC71 | C7 | HC72 | 89.6° | 112.4° |
C2 | C1 | C3 | 111.8° | 109.5° |
C2 | C1 | HC1 | 105.1° | 109.5° |
C1 | C2 | C4 | 114.5° | 109.5° |
C1 | C2 | O3 | 109.7° | 109.5° |
C1 | C2 | H22 | 105.3° | 109.5° |
C3 | C1 | HC1 | 108.2° | 109.5° |
C1 | C3 | O2 | 120.3° | 120.0° |
C1 | C3 | O4 | 122.4° | 120.0° |
C4 | C2 | O3 | 107.9° | 109.4° |
C4 | C2 | H22 | 107.3° | 109.5° |
C2 | C4 | C5 | 112.3° | 109.5° |
C2 | C4 | HC41 | 111.2° | 109.5° |
C2 | C4 | HC42 | 111.2° | 109.5° |
O3 | C2 | H22 | 112.3° | 109.5° |
C2 | O3 | HO3 | 109.7° | 106.8° |
C5 | C4 | HC41 | 111.2° | 109.5° |
C5 | C4 | HC42 | 111.1° | 109.5° |
C4 | C5 | N2 | 112.6° | 109.5° |
C4 | C5 | HC51 | 111.1° | 109.5° |
C4 | C5 | HC52 | 111.1° | 109.5° |
HC41 | C4 | HC42 | 99.1° | 109.5° |
N2 | C5 | HC51 | 111.0° | 109.4° |
N2 | C5 | HC52 | 111.0° | 109.4° |
C5 | N2 | HN21 | 112.6° | 106.7° |
C5 | N2 | HN22 | 111.1° | 106.8° |
HC51 | C5 | HC52 | 99.3° | 109.4° |
HN21 | N2 | HN22 | 111.0° | 106.7° |
O2 | C3 | O4 | 117.3° | 120.0° |
C3 | O4 | HO4 | 122.4° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | N1 | C7 | C1 | 179.0° | 179.7° |
N1 | C8 | O1 | C9 | 179.1° | 179.7° |
C8 | N1 | C7 | C9 | 0.4° | 0.3° |
N1 | C8 | C9 | HC91 | 124.8° | 113.2° |
N1 | C8 | C9 | HC92 | 125.6° | 113.7° |
C8 | N1 | C7 | HC71 | 124.9° | 115.7° |
C8 | N1 | C7 | HC72 | 125.7° | 115.2° |
C8 | N1 | C1 | C2 | 128.2° | 60.4° |
C8 | N1 | C1 | C3 | 104.0° | 59.6° |
C8 | N1 | C1 | HC1 | 13.3° | 179.6° |
C7 | N1 | C8 | O1 | 178.9° | 179.9° |
N1 | C7 | C9 | HC71 | 125.3° | 115.4° |
N1 | C7 | C9 | HC72 | 125.3° | 115.5° |
N1 | C7 | C9 | HC91 | 124.8° | 113.4° |
N1 | C7 | C9 | HC92 | 125.7° | 113.4° |
N1 | C7 | HC71 | HC72 | 125.5° | 129.5° |
C7 | N1 | C1 | C2 | 50.5° | 120.1° |
C7 | N1 | C1 | C3 | 77.4° | 119.9° |
C7 | N1 | C1 | HC1 | 165.3° | 0.0° |
C1 | N1 | C8 | O1 | 2.0° | 0.2° |
C1 | N1 | C8 | C9 | 178.6° | 180.0° |
C1 | N1 | C7 | C9 | 178.5° | 180.0° |
C1 | N1 | C7 | HC71 | 56.2° | 64.6° |
C1 | N1 | C7 | HC72 | 53.3° | 64.5° |
N1 | C1 | C2 | C3 | 127.7° | 120.0° |
N1 | C1 | C2 | HC1 | 115.1° | 120.0° |
N1 | C1 | C3 | HC1 | 115.6° | 120.0° |
N1 | C1 | C2 | C4 | 41.6° | 55.0° |
N1 | C1 | C2 | O3 | 79.8° | 65.0° |
N1 | C1 | C2 | H22 | 159.2° | 175.0° |
N1 | C1 | C3 | O2 | 140.7° | 0.0° |
N1 | C1 | C3 | O4 | 38.9° | 180.0° |
O1 | C8 | C9 | C7 | 179.0° | 179.9° |
O1 | C8 | C9 | HC91 | 55.8° | 66.6° |
O1 | C8 | C9 | HC92 | 53.7° | 66.5° |
C8 | C9 | C7 | HC91 | 125.2° | 113.6° |
C8 | C9 | C7 | HC92 | 125.3° | 113.2° |
C8 | C9 | HC91 | HC92 | 126.2° | 133.5° |
C8 | C9 | C7 | HC71 | 124.9° | 115.7° |
C8 | C9 | C7 | HC72 | 125.7° | 115.3° |
C7 | C9 | HC91 | HC92 | 126.1° | 133.7° |
C9 | C7 | HC71 | HC72 | 125.5° | 129.4° |
HC91 | C9 | C7 | HC71 | 109.9° | 2.1° |
HC91 | C9 | C7 | HC72 | 0.4° | 131.1° |
HC92 | C9 | C7 | HC71 | 0.4° | 131.1° |
HC92 | C9 | C7 | HC72 | 109.0° | 2.1° |
C2 | C1 | C3 | HC1 | 115.3° | 120.0° |
C1 | C2 | C4 | O3 | 122.5° | 120.0° |
C1 | C2 | C4 | H22 | 116.4° | 120.0° |
C1 | C2 | O3 | H22 | 116.7° | 120.1° |
C1 | C2 | C4 | C5 | 89.0° | 175.0° |
C1 | C2 | C4 | HC41 | 36.3° | 65.0° |
C1 | C2 | C4 | HC42 | 145.8° | 55.0° |
C1 | C2 | O3 | HO3 | 180.0° | 59.9° |
C2 | C1 | C3 | O2 | 90.1° | 120.0° |
C2 | C1 | C3 | O4 | 90.3° | 59.9° |
C3 | C1 | C2 | C4 | 169.3° | 175.0° |
C3 | C1 | C2 | O3 | 47.9° | 55.0° |
C3 | C1 | C2 | H22 | 73.1° | 65.0° |
C1 | C3 | O2 | O4 | 179.6° | 179.9° |
C1 | C3 | O4 | HO4 | 179.9° | 180.0° |
HC1 | C1 | C2 | C4 | 73.5° | 65.0° |
HC1 | C1 | C2 | O3 | 165.1° | 175.0° |
HC1 | C1 | C2 | H22 | 44.1° | 55.0° |
HC1 | C1 | C3 | O2 | 25.1° | 120.0° |
HC1 | C1 | C3 | O4 | 154.5° | 60.0° |
C4 | C2 | O3 | H22 | 118.0° | 120.0° |
C2 | C4 | C5 | HC41 | 125.3° | 120.0° |
C2 | C4 | C5 | HC42 | 125.3° | 120.0° |
C2 | C4 | HC41 | HC42 | 117.1° | 120.0° |
C2 | C4 | C5 | N2 | 129.9° | 180.0° |
C2 | C4 | C5 | HC51 | 4.7° | 60.0° |
C2 | C4 | C5 | HC52 | 104.9° | 60.0° |
C4 | C2 | O3 | HO3 | 54.6° | 60.0° |
O3 | C2 | C4 | C5 | 148.5° | 65.0° |
O3 | C2 | C4 | HC41 | 86.2° | 55.0° |
O3 | C2 | C4 | HC42 | 23.3° | 175.0° |
H22 | C2 | C4 | C5 | 27.4° | 55.0° |
H22 | C2 | C4 | HC41 | 152.7° | 175.0° |
H22 | C2 | C4 | HC42 | 97.8° | 65.0° |
H22 | C2 | O3 | HO3 | 63.4° | 180.0° |
C5 | C4 | HC41 | HC42 | 117.0° | 120.0° |
C4 | C5 | N2 | HC51 | 125.3° | 120.1° |
C4 | C5 | N2 | HC52 | 125.3° | 120.0° |
C4 | C5 | HC51 | HC52 | 117.0° | 120.0° |
C4 | C5 | N2 | HN21 | 180.0° | 66.2° |
C4 | C5 | N2 | HN22 | 54.7° | 180.0° |
HC41 | C4 | C5 | N2 | 104.8° | 60.0° |
HC41 | C4 | C5 | HC51 | 130.0° | 180.0° |
HC41 | C4 | C5 | HC52 | 20.4° | 60.0° |
HC42 | C4 | C5 | N2 | 4.6° | 60.0° |
HC42 | C4 | C5 | HC51 | 120.6° | 60.0° |
HC42 | C4 | C5 | HC52 | 129.8° | 180.0° |
N2 | C5 | HC51 | HC52 | 116.9° | 119.9° |
C5 | N2 | HN21 | HN22 | 125.3° | 113.9° |
HC51 | C5 | N2 | HN21 | 54.7° | 173.8° |
HC51 | C5 | N2 | HN22 | 70.5° | 59.9° |
HC52 | C5 | N2 | HN21 | 54.7° | 53.8° |
HC52 | C5 | N2 | HN22 | 180.0° | 60.0° |
O2 | C3 | O4 | HO4 | 0.4° | 0.0° |