OCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O19 | sing | 1.34Å | 1.28Å | |
| C1 | O20 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N14 | sing | 1.47Å | 1.55Å | |
| C2 | HC2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C3 | HC31 | sing | 1.09Å | 1.11Å | |
| C3 | HC32 | sing | 1.09Å | 1.12Å | |
| C4 | C7 | sing | 1.53Å | 1.56Å | |
| C4 | HC41 | sing | 1.09Å | 1.12Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.11Å | |
| C10 | N11 | sing | 1.35Å | 1.33Å | |
| C10 | O15 | doub | 1.21Å | 1.24Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| N11 | HN11 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C16 | sing | 1.53Å | 1.54Å | |
| C12 | HC21 | sing | 1.09Å | 1.12Å | |
| C13 | O18 | doub | 1.21Å | 1.19Å | |
| C13 | O29 | sing | 1.34Å | 1.34Å | |
| N14 | H141 | sing | 1.01Å | 1.02Å | |
| N14 | H142 | sing | 1.01Å | 1.02Å | |
| C16 | S17 | sing | 1.81Å | 1.84Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| S17 | HS17 | sing | 1.34Å | 0.95Å | |
| O19 | HO91 | sing | 0.97Å | 0.95Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | C32 | sing | 1.53Å | 1.56Å | |
| C30 | O29 | sing | 1.45Å | 1.48Å | |
| C30 | HC03 | sing | 1.09Å | 1.12Å | |
| C31 | O42 | doub | 1.21Å | 1.25Å | |
| C31 | O43 | sing | 1.34Å | 1.27Å | |
| C32 | C33 | sing | 1.53Å | 1.56Å | |
| C32 | C37 | sing | 1.53Å | 1.55Å | |
| C32 | HC23 | sing | 1.09Å | 1.11Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C33 | H333 | sing | 1.09Å | 1.11Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.12Å | |
| C37 | H373 | sing | 1.09Å | 1.12Å | |
| O43 | HO34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O19 | 116.8° | 120.1° |
| C2 | C1 | O20 | 117.8° | 120.0° |
| C1 | C2 | C3 | 108.8° | 109.5° |
| C1 | C2 | N14 | 110.2° | 109.5° |
| C1 | C2 | HC2 | 109.1° | 109.4° |
| O19 | C1 | O20 | 125.4° | 120.0° |
| C1 | O19 | HO91 | 116.7° | 120.0° |
| C3 | C2 | N14 | 110.6° | 109.5° |
| C3 | C2 | HC2 | 109.1° | 109.5° |
| C2 | C3 | C4 | 109.8° | 109.5° |
| C2 | C3 | HC31 | 112.1° | 109.4° |
| C2 | C3 | HC32 | 112.1° | 109.5° |
| N14 | C2 | HC2 | 109.1° | 109.5° |
| C2 | N14 | H141 | 110.2° | 106.7° |
| C2 | N14 | H142 | 112.0° | 106.7° |
| C4 | C3 | HC31 | 112.1° | 109.5° |
| C4 | C3 | HC32 | 112.1° | 109.5° |
| C3 | C4 | C7 | 102.5° | 109.5° |
| C3 | C4 | HC41 | 114.9° | 109.5° |
| C3 | C4 | HC42 | 114.8° | 109.4° |
| HC31 | C3 | HC32 | 98.3° | 109.5° |
| C7 | C4 | HC41 | 114.8° | 109.5° |
| C7 | C4 | HC42 | 114.8° | 109.4° |
| C4 | C7 | C10 | 106.7° | 109.5° |
| C4 | C7 | HC71 | 113.2° | 109.5° |
| C4 | C7 | HC72 | 113.2° | 109.5° |
| HC41 | C4 | HC42 | 95.6° | 109.5° |
| C10 | C7 | HC71 | 113.3° | 109.4° |
| C10 | C7 | HC72 | 113.2° | 109.4° |
| C7 | C10 | N11 | 118.9° | 120.1° |
| C7 | C10 | O15 | 125.0° | 120.0° |
| HC71 | C7 | HC72 | 97.2° | 109.4° |
| N11 | C10 | O15 | 116.0° | 120.0° |
| C10 | N11 | C12 | 126.1° | 120.0° |
| C10 | N11 | HN11 | 116.9° | 119.9° |
| C12 | N11 | HN11 | 117.0° | 120.0° |
| N11 | C12 | C13 | 107.1° | 109.5° |
| N11 | C12 | C16 | 108.6° | 109.5° |
| N11 | C12 | HC21 | 110.4° | 109.4° |
| C13 | C12 | C16 | 109.9° | 109.5° |
| C13 | C12 | HC21 | 110.4° | 109.5° |
| C12 | C13 | O18 | 127.9° | 120.0° |
| C12 | C13 | O29 | 112.6° | 120.1° |
| C16 | C12 | HC21 | 110.4° | 109.4° |
| C12 | C16 | S17 | 109.7° | 109.5° |
| C12 | C16 | H161 | 112.1° | 109.4° |
| C12 | C16 | H162 | 112.1° | 109.5° |
| O18 | C13 | O29 | 119.4° | 119.9° |
| C13 | O29 | C30 | 120.8° | 120.1° |
| H141 | N14 | H142 | 111.9° | 106.7° |
| S17 | C16 | H161 | 112.1° | 109.5° |
| S17 | C16 | H162 | 112.1° | 109.5° |
| C16 | S17 | HS17 | 109.7° | 100.0° |
| H161 | C16 | H162 | 98.3° | 109.4° |
| C31 | C30 | C32 | 112.8° | 109.5° |
| C31 | C30 | O29 | 108.1° | 109.5° |
| C31 | C30 | HC03 | 107.5° | 109.5° |
| C30 | C31 | O42 | 122.3° | 120.0° |
| C30 | C31 | O43 | 117.4° | 120.0° |
| C32 | C30 | O29 | 113.0° | 109.5° |
| C32 | C30 | HC03 | 107.6° | 109.5° |
| C30 | C32 | C33 | 111.1° | 109.5° |
| C30 | C32 | C37 | 102.3° | 109.5° |
| C30 | C32 | HC23 | 111.8° | 109.5° |
| O29 | C30 | HC03 | 107.6° | 109.4° |
| O42 | C31 | O43 | 120.3° | 120.0° |
| C31 | O43 | HO34 | 117.5° | 120.0° |
| C33 | C32 | C37 | 107.6° | 109.5° |
| C33 | C32 | HC23 | 111.8° | 109.4° |
| C32 | C33 | H331 | 111.1° | 109.5° |
| C32 | C33 | H332 | 111.6° | 109.5° |
| C32 | C33 | H333 | 111.6° | 109.4° |
| C37 | C32 | HC23 | 111.8° | 109.5° |
| C32 | C37 | H371 | 102.3° | 109.5° |
| C32 | C37 | H372 | 115.0° | 109.5° |
| C32 | C37 | H373 | 114.9° | 109.5° |
| H331 | C33 | H332 | 111.6° | 109.5° |
| H331 | C33 | H333 | 111.6° | 109.5° |
| H332 | C33 | H333 | 98.8° | 109.5° |
| H371 | C37 | H372 | 114.9° | 109.4° |
| H371 | C37 | H373 | 114.9° | 109.5° |
| H372 | C37 | H373 | 95.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 178.2° | 179.9° |
| C1 | C2 | C3 | N14 | 121.1° | 120.0° |
| C1 | C2 | C3 | HC2 | 118.9° | 120.0° |
| C1 | C2 | N14 | HC2 | 119.7° | 119.9° |
| C1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C1 | C2 | C3 | HC31 | 55.6° | 60.0° |
| C1 | C2 | C3 | HC32 | 53.8° | 60.0° |
| C1 | C2 | N14 | H141 | 180.0° | 60.1° |
| C1 | C2 | N14 | H142 | 54.7° | 173.8° |
| C2 | C1 | O19 | HO91 | 180.0° | 180.0° |
| O19 | C1 | C2 | C3 | 115.1° | 89.9° |
| O19 | C1 | C2 | N14 | 6.3° | 150.0° |
| O19 | C1 | C2 | HC2 | 126.0° | 30.1° |
| O20 | C1 | C2 | C3 | 63.2° | 90.0° |
| O20 | C1 | C2 | N14 | 175.4° | 30.1° |
| O20 | C1 | C2 | HC2 | 55.7° | 150.0° |
| O20 | C1 | O19 | HO91 | 1.9° | 0.0° |
| C3 | C2 | N14 | HC2 | 119.9° | 120.0° |
| C2 | C3 | C4 | HC31 | 125.2° | 120.0° |
| C2 | C3 | C4 | HC32 | 125.3° | 120.0° |
| C2 | C3 | HC31 | HC32 | 118.0° | 120.0° |
| C2 | C3 | C4 | C7 | 178.2° | 180.0° |
| C2 | C3 | C4 | HC41 | 52.9° | 60.0° |
| C2 | C3 | C4 | HC42 | 56.6° | 60.0° |
| C3 | C2 | N14 | H141 | 59.7° | 60.0° |
| C3 | C2 | N14 | H142 | 65.6° | 53.8° |
| N14 | C2 | C3 | C4 | 58.0° | 60.0° |
| N14 | C2 | C3 | HC31 | 176.8° | 180.0° |
| N14 | C2 | C3 | HC32 | 67.3° | 60.0° |
| C2 | N14 | H141 | H142 | 125.3° | 113.8° |
| HC2 | C2 | C3 | C4 | 61.9° | 60.0° |
| HC2 | C2 | C3 | HC31 | 63.3° | 60.0° |
| HC2 | C2 | C3 | HC32 | 172.8° | NaN° |
| HC2 | C2 | N14 | H141 | 60.3° | 180.0° |
| HC2 | C2 | N14 | H142 | 174.5° | 66.2° |
| C4 | C3 | HC31 | HC32 | 118.0° | 120.0° |
| C3 | C4 | C7 | HC41 | 125.3° | 120.0° |
| C3 | C4 | C7 | HC42 | 125.3° | 119.9° |
| C3 | C4 | HC41 | HC42 | 120.7° | 120.0° |
| C3 | C4 | C7 | C10 | 177.5° | 180.0° |
| C3 | C4 | C7 | HC71 | 52.2° | 60.0° |
| C3 | C4 | C7 | HC72 | 57.3° | 60.0° |
| HC31 | C3 | C4 | C7 | 56.6° | 60.0° |
| HC31 | C3 | C4 | HC41 | 178.1° | 180.0° |
| HC31 | C3 | C4 | HC42 | 68.6° | 60.0° |
| HC32 | C3 | C4 | C7 | 52.9° | 60.0° |
| HC32 | C3 | C4 | HC41 | 72.4° | 60.0° |
| HC32 | C3 | C4 | HC42 | 178.1° | 180.0° |
| C7 | C4 | HC41 | HC42 | 120.7° | 120.0° |
| C4 | C7 | C10 | HC71 | 125.3° | 120.1° |
| C4 | C7 | C10 | HC72 | 125.3° | 120.0° |
| C4 | C7 | HC71 | HC72 | 119.1° | 120.0° |
| C4 | C7 | C10 | N11 | 109.1° | 180.0° |
| C4 | C7 | C10 | O15 | 66.3° | 0.0° |
| HC41 | C4 | C7 | C10 | 57.3° | 60.0° |
| HC41 | C4 | C7 | HC71 | 177.5° | 180.0° |
| HC41 | C4 | C7 | HC72 | 68.0° | 60.0° |
| HC42 | C4 | C7 | C10 | 52.2° | 60.0° |
| HC42 | C4 | C7 | HC71 | 73.1° | 60.0° |
| HC42 | C4 | C7 | HC72 | 177.5° | 180.0° |
| C10 | C7 | HC71 | HC72 | 119.2° | 119.9° |
| C7 | C10 | N11 | O15 | 175.8° | 180.0° |
| C7 | C10 | N11 | C12 | 177.5° | 179.9° |
| C7 | C10 | N11 | HN11 | 2.5° | 0.1° |
| HC71 | C7 | C10 | N11 | 16.2° | 59.9° |
| HC71 | C7 | C10 | O15 | 168.5° | 120.1° |
| HC72 | C7 | C10 | N11 | 125.7° | 60.0° |
| HC72 | C7 | C10 | O15 | 59.0° | 120.0° |
| C10 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 117.8° | 150.0° |
| C10 | N11 | C12 | C16 | 123.6° | 89.9° |
| C10 | N11 | C12 | HC21 | 2.5° | 30.1° |
| O15 | C10 | N11 | C12 | 6.7° | 0.1° |
| O15 | C10 | N11 | HN11 | 173.3° | 179.9° |
| N11 | C12 | C13 | C16 | 117.8° | 120.1° |
| N11 | C12 | C13 | HC21 | 120.3° | 120.0° |
| N11 | C12 | C16 | HC21 | 121.2° | 120.0° |
| N11 | C12 | C13 | O18 | 11.3° | 0.1° |
| N11 | C12 | C13 | O29 | 165.8° | 180.0° |
| N11 | C12 | C16 | S17 | 55.7° | 60.0° |
| N11 | C12 | C16 | H161 | 69.5° | 60.0° |
| N11 | C12 | C16 | H162 | 179.0° | 180.0° |
| HN11 | N11 | C12 | C13 | 62.2° | 30.1° |
| HN11 | N11 | C12 | C16 | 56.4° | 89.9° |
| HN11 | N11 | C12 | HC21 | 177.5° | 150.1° |
| C13 | C12 | C16 | HC21 | 122.0° | 120.0° |
| C12 | C13 | O18 | O29 | 176.9° | 180.0° |
| C13 | C12 | C16 | S17 | 61.1° | 180.0° |
| C13 | C12 | C16 | H161 | 173.6° | 60.0° |
| C13 | C12 | C16 | H162 | 64.1° | 59.9° |
| C12 | C13 | O29 | C30 | 175.2° | 180.0° |
| C16 | C12 | C13 | O18 | 129.1° | 120.0° |
| C16 | C12 | C13 | O29 | 48.0° | 60.0° |
| C12 | C16 | S17 | H161 | 125.3° | 120.0° |
| C12 | C16 | S17 | H162 | 125.3° | 120.1° |
| C12 | C16 | H161 | H162 | 118.0° | 120.0° |
| C12 | C16 | S17 | HS17 | 180.0° | 180.0° |
| HC21 | C12 | C13 | O18 | 109.0° | 120.0° |
| HC21 | C12 | C13 | O29 | 73.9° | 60.0° |
| HC21 | C12 | C16 | S17 | 176.9° | 60.0° |
| HC21 | C12 | C16 | H161 | 51.6° | 180.0° |
| HC21 | C12 | C16 | H162 | 57.9° | 60.0° |
| O18 | C13 | O29 | C30 | 2.1° | 0.0° |
| C13 | O29 | C30 | C31 | 130.9° | 90.0° |
| C13 | O29 | C30 | C32 | 103.5° | 150.0° |
| C13 | O29 | C30 | HC03 | 15.1° | 30.0° |
| S17 | C16 | H161 | H162 | 118.0° | 120.0° |
| H161 | C16 | S17 | HS17 | 54.7° | 60.0° |
| H162 | C16 | S17 | HS17 | 54.8° | 60.0° |
| C31 | C30 | C32 | O29 | 123.0° | 120.0° |
| C31 | C30 | C32 | HC03 | 118.4° | 120.0° |
| C31 | C30 | O29 | HC03 | 115.9° | 120.0° |
| C30 | C31 | O42 | O43 | 179.0° | 180.0° |
| C31 | C30 | C32 | C33 | 167.2° | 60.0° |
| C31 | C30 | C32 | C37 | 78.2° | 180.0° |
| C31 | C30 | C32 | HC23 | 41.5° | 60.0° |
| C30 | C31 | O43 | HO34 | 180.0° | 180.0° |
| C32 | C30 | O29 | HC03 | 118.6° | 120.0° |
| C32 | C30 | C31 | O42 | 132.2° | 120.0° |
| C32 | C30 | C31 | O43 | 48.8° | 60.0° |
| C30 | C32 | C33 | C37 | 111.2° | 120.0° |
| C30 | C32 | C33 | HC23 | 125.7° | 120.0° |
| C30 | C32 | C37 | HC23 | 119.7° | 120.0° |
| C30 | C32 | C33 | H331 | 180.0° | 180.0° |
| C30 | C32 | C33 | H332 | 54.8° | 60.0° |
| C30 | C32 | C33 | H333 | 54.7° | 60.0° |
| C30 | C32 | C37 | H371 | 180.0° | 60.0° |
| C30 | C32 | C37 | H372 | 54.8° | 60.0° |
| C30 | C32 | C37 | H373 | 54.8° | 180.0° |
| O29 | C30 | C31 | O42 | 6.5° | 0.0° |
| O29 | C30 | C31 | O43 | 174.5° | 180.0° |
| O29 | C30 | C32 | C33 | 69.8° | 60.1° |
| O29 | C30 | C32 | C37 | 44.8° | 60.0° |
| O29 | C30 | C32 | HC23 | 164.5° | 180.0° |
| HC03 | C30 | C31 | O42 | 109.4° | 120.0° |
| HC03 | C30 | C31 | O43 | 69.6° | 60.0° |
| HC03 | C30 | C32 | C33 | 48.8° | 180.0° |
| HC03 | C30 | C32 | C37 | 163.4° | 60.0° |
| HC03 | C30 | C32 | HC23 | 76.9° | 60.0° |
| O42 | C31 | O43 | HO34 | 1.0° | 0.0° |
| C33 | C32 | C37 | HC23 | 123.1° | 120.0° |
| C32 | C33 | H331 | H332 | 125.3° | 120.1° |
| C32 | C33 | H331 | H333 | 125.2° | 119.9° |
| C32 | C33 | H332 | H333 | 117.5° | 119.9° |
| C33 | C32 | C37 | H371 | 62.8° | 60.0° |
| C33 | C32 | C37 | H372 | 62.4° | 180.0° |
| C33 | C32 | C37 | H373 | 171.9° | 60.0° |
| C37 | C32 | C33 | H331 | 68.8° | 59.9° |
| C37 | C32 | C33 | H332 | 166.0° | 180.0° |
| C37 | C32 | C33 | H333 | 56.5° | 60.0° |
| C32 | C37 | H371 | H372 | 125.3° | 120.0° |
| C32 | C37 | H371 | H373 | 125.2° | 120.0° |
| C32 | C37 | H372 | H373 | 120.8° | 120.0° |
| HC23 | C32 | C33 | H331 | 54.3° | 60.0° |
| HC23 | C32 | C33 | H332 | 70.9° | 60.0° |
| HC23 | C32 | C33 | H333 | 179.6° | 180.0° |
| HC23 | C32 | C37 | H371 | 60.3° | 180.0° |
| HC23 | C32 | C37 | H372 | 174.5° | 60.0° |
| HC23 | C32 | C37 | H373 | 65.0° | 60.0° |
| H331 | C33 | H332 | H333 | 117.5° | 120.0° |
| H371 | C37 | H372 | H373 | 120.8° | 120.0° |
