ASV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | O19 | doub | 1.21Å | 1.27Å | |
| C1 | O20 | sing | 1.34Å | 1.28Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N14 | sing | 1.47Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | C7 | sing | 1.53Å | 1.55Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C7 | C10 | sing | 1.51Å | 1.58Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C10 | N11 | sing | 1.35Å | 1.37Å | |
| C10 | O15 | doub | 1.21Å | 1.26Å | |
| N11 | C12 | sing | 1.46Å | 1.49Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.56Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | O18 | doub | 1.21Å | 1.23Å | |
| C13 | N29 | sing | 1.35Å | 1.38Å | |
| N14 | H141 | sing | 1.01Å | 1.03Å | |
| N14 | H142 | sing | 1.01Å | 1.03Å | |
| C16 | S17 | sing | 1.81Å | 1.85Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| S17 | H17 | sing | 1.34Å | 0.95Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| N29 | C30 | sing | 1.46Å | 1.53Å | |
| N29 | H29 | sing | 0.97Å | 0.99Å | |
| C30 | C31 | sing | 1.51Å | 1.57Å | |
| C30 | C32 | sing | 1.51Å | 1.59Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | O42 | doub | 1.21Å | 1.27Å | |
| C31 | O43 | sing | 1.34Å | 1.27Å | |
| C32 | C33 | doub | 1.31Å | 1.53Å | |
| C32 | H321 | sing | 1.08Å | 1.10Å | |
| C33 | H331 | sing | 1.08Å | 1.10Å | |
| C33 | H332 | sing | 1.08Å | 1.10Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O19 | 116.2° | 120.0° |
| C2 | C1 | O20 | 117.8° | 120.0° |
| C1 | C2 | C3 | 105.7° | 109.5° |
| C1 | C2 | N14 | 113.7° | 109.5° |
| C1 | C2 | H2 | 110.6° | 109.4° |
| O19 | C1 | O20 | 126.0° | 120.0° |
| C1 | O20 | H20 | 117.8° | 120.0° |
| C3 | C2 | N14 | 113.1° | 109.5° |
| C3 | C2 | H2 | 111.2° | 109.5° |
| C2 | C3 | C4 | 111.7° | 109.5° |
| C2 | C3 | H3C1 | 108.9° | 109.4° |
| C2 | C3 | H3C2 | 108.2° | 109.5° |
| N14 | C2 | H2 | 102.8° | 109.5° |
| C2 | N14 | H141 | 109.5° | 106.8° |
| C2 | N14 | H142 | 109.4° | 106.8° |
| C4 | C3 | H3C1 | 108.9° | 109.4° |
| C4 | C3 | H3C2 | 108.2° | 109.5° |
| C3 | C4 | C7 | 112.6° | 109.5° |
| C3 | C4 | H4C1 | 108.7° | 109.4° |
| C3 | C4 | H4C2 | 107.6° | 109.5° |
| H3C1 | C3 | H3C2 | 111.0° | 109.5° |
| C7 | C4 | H4C1 | 108.7° | 109.4° |
| C7 | C4 | H4C2 | 107.7° | 109.6° |
| C4 | C7 | C10 | 115.0° | 109.5° |
| C4 | C7 | H7C1 | 108.1° | 109.4° |
| C4 | C7 | H7C2 | 106.2° | 109.5° |
| H4C1 | C4 | H4C2 | 111.6° | 109.4° |
| C10 | C7 | H7C1 | 108.1° | 109.5° |
| C10 | C7 | H7C2 | 106.3° | 109.4° |
| C7 | C10 | N11 | 111.5° | 120.1° |
| C7 | C10 | O15 | 120.9° | 120.0° |
| H7C1 | C7 | H7C2 | 113.4° | 109.5° |
| N11 | C10 | O15 | 127.6° | 119.9° |
| C10 | N11 | C12 | 133.4° | 120.1° |
| C10 | N11 | H11 | 113.3° | 120.0° |
| C12 | N11 | H11 | 113.3° | 119.9° |
| N11 | C12 | C13 | 112.0° | 109.5° |
| N11 | C12 | C16 | 103.4° | 109.5° |
| N11 | C12 | H12 | 111.8° | 109.4° |
| C13 | C12 | C16 | 109.4° | 109.5° |
| C13 | C12 | H12 | 106.0° | 109.5° |
| C12 | C13 | O18 | 115.1° | 120.0° |
| C12 | C13 | N29 | 121.1° | 120.1° |
| C16 | C12 | H12 | 114.3° | 109.4° |
| C12 | C16 | S17 | 113.7° | 109.5° |
| C12 | C16 | H161 | 108.4° | 109.4° |
| C12 | C16 | H162 | 107.0° | 109.5° |
| O18 | C13 | N29 | 123.8° | 119.9° |
| C13 | N29 | C30 | 125.0° | 120.1° |
| C13 | N29 | H29 | 117.5° | 120.0° |
| H141 | N14 | H142 | 109.5° | 106.7° |
| S17 | C16 | H161 | 108.4° | 109.5° |
| S17 | C16 | H162 | 107.0° | 109.5° |
| C16 | S17 | H17 | 113.7° | 100.0° |
| H161 | C16 | H162 | 112.4° | 109.4° |
| C30 | N29 | H29 | 117.5° | 119.9° |
| N29 | C30 | C31 | 110.5° | 109.5° |
| N29 | C30 | C32 | 117.7° | 109.5° |
| N29 | C30 | H30 | 103.1° | 109.4° |
| C31 | C30 | C32 | 110.5° | 109.5° |
| C31 | C30 | H30 | 111.5° | 109.5° |
| C30 | C31 | O42 | 114.4° | 120.0° |
| C30 | C31 | O43 | 116.6° | 120.0° |
| C32 | C30 | H30 | 103.1° | 109.5° |
| C30 | C32 | C33 | 114.4° | 120.0° |
| C30 | C32 | H321 | 108.2° | 120.0° |
| O42 | C31 | O43 | 128.9° | 119.9° |
| C31 | O43 | H43 | 116.6° | 120.0° |
| C33 | C32 | H321 | 108.2° | 120.0° |
| C32 | C33 | H331 | 121.2° | 120.0° |
| C32 | C33 | H332 | 114.4° | 120.0° |
| H331 | C33 | H332 | 124.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 179.9° | 180.0° |
| C1 | C2 | C3 | N14 | 125.0° | 120.1° |
| C1 | C2 | C3 | H2 | 120.0° | 119.9° |
| C1 | C2 | N14 | H2 | 119.5° | 119.9° |
| C1 | C2 | C3 | C4 | 137.7° | 180.0° |
| C1 | C2 | C3 | H3C1 | 17.4° | 60.1° |
| C1 | C2 | C3 | H3C2 | 103.3° | 59.9° |
| C1 | C2 | N14 | H141 | 126.6° | 60.0° |
| C1 | C2 | N14 | H142 | 6.6° | 173.8° |
| C2 | C1 | O20 | H20 | 180.0° | 179.9° |
| O19 | C1 | C2 | C3 | 120.1° | 90.1° |
| O19 | C1 | C2 | N14 | 4.5° | 30.0° |
| O19 | C1 | C2 | H2 | 119.5° | 150.0° |
| O19 | C1 | O20 | H20 | 0.1° | 0.0° |
| O20 | C1 | C2 | C3 | 60.0° | 90.0° |
| O20 | C1 | C2 | N14 | 175.4° | 150.0° |
| O20 | C1 | C2 | H2 | 60.4° | 30.0° |
| C3 | C2 | N14 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3C1 | 120.3° | 119.9° |
| C2 | C3 | C4 | H3C2 | 118.9° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 119.0° | 120.0° |
| C2 | C3 | C4 | C7 | 166.4° | 180.0° |
| C2 | C3 | C4 | H4C1 | 45.9° | 60.1° |
| C2 | C3 | C4 | H4C2 | 75.1° | 59.9° |
| C3 | C2 | N14 | H141 | 112.9° | 60.0° |
| C3 | C2 | N14 | H142 | 127.1° | 53.8° |
| N14 | C2 | C3 | C4 | 12.7° | 59.9° |
| N14 | C2 | C3 | H3C1 | 107.6° | 60.0° |
| N14 | C2 | C3 | H3C2 | 131.7° | 180.0° |
| C2 | N14 | H141 | H142 | 120.0° | 113.9° |
| H2 | C2 | C3 | C4 | 102.3° | 60.1° |
| H2 | C2 | C3 | H3C1 | 137.4° | 180.0° |
| H2 | C2 | C3 | H3C2 | 16.7° | 60.0° |
| H2 | C2 | N14 | H141 | 7.1° | 180.0° |
| H2 | C2 | N14 | H142 | 112.9° | 66.2° |
| C4 | C3 | H3C1 | H3C2 | 119.0° | 120.0° |
| C3 | C4 | C7 | H4C1 | 120.5° | 119.9° |
| C3 | C4 | C7 | H4C2 | 118.5° | 120.1° |
| C3 | C4 | H4C1 | H4C2 | 118.6° | 120.0° |
| C3 | C4 | C7 | C10 | 138.6° | 179.9° |
| C3 | C4 | C7 | H7C1 | 100.6° | 60.0° |
| C3 | C4 | C7 | H7C2 | 21.4° | 60.0° |
| H3C1 | C3 | C4 | C7 | 73.3° | 60.1° |
| H3C1 | C3 | C4 | H4C1 | 166.3° | 180.0° |
| H3C1 | C3 | C4 | H4C2 | 45.2° | 60.1° |
| H3C2 | C3 | C4 | C7 | 47.4° | 60.0° |
| H3C2 | C3 | C4 | H4C1 | 73.0° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 165.9° | 179.9° |
| C7 | C4 | H4C1 | H4C2 | 118.6° | 120.0° |
| C4 | C7 | C10 | H7C1 | 120.8° | 120.0° |
| C4 | C7 | C10 | H7C2 | 117.2° | 120.0° |
| C4 | C7 | H7C1 | H7C2 | 117.5° | 120.0° |
| C4 | C7 | C10 | N11 | 139.7° | 180.0° |
| C4 | C7 | C10 | O15 | 41.3° | 0.0° |
| H4C1 | C4 | C7 | C10 | 18.1° | 60.0° |
| H4C1 | C4 | C7 | H7C1 | 138.9° | 180.0° |
| H4C1 | C4 | C7 | H7C2 | 99.1° | 60.0° |
| H4C2 | C4 | C7 | C10 | 102.9° | 60.0° |
| H4C2 | C4 | C7 | H7C1 | 17.9° | 60.1° |
| H4C2 | C4 | C7 | H7C2 | 139.9° | 179.9° |
| C10 | C7 | H7C1 | H7C2 | 117.5° | 119.9° |
| C7 | C10 | N11 | O15 | 179.0° | 180.0° |
| C7 | C10 | N11 | C12 | 167.2° | 179.9° |
| C7 | C10 | N11 | H11 | 12.8° | 0.1° |
| H7C1 | C7 | C10 | N11 | 99.5° | 60.0° |
| H7C1 | C7 | C10 | O15 | 79.5° | 120.0° |
| H7C2 | C7 | C10 | N11 | 22.5° | 60.0° |
| H7C2 | C7 | C10 | O15 | 158.5° | 120.0° |
| C10 | N11 | C12 | H11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 102.1° | 150.0° |
| C10 | N11 | C12 | C16 | 140.3° | 89.9° |
| C10 | N11 | C12 | H12 | 16.8° | 30.0° |
| O15 | C10 | N11 | C12 | 11.8° | 0.1° |
| O15 | C10 | N11 | H11 | 168.2° | 179.9° |
| N11 | C12 | C13 | C16 | 114.0° | 120.1° |
| N11 | C12 | C13 | H12 | 122.2° | 120.0° |
| N11 | C12 | C16 | H12 | 121.8° | 119.9° |
| N11 | C12 | C13 | O18 | 27.7° | 0.1° |
| N11 | C12 | C13 | N29 | 149.4° | 180.0° |
| N11 | C12 | C16 | S17 | 81.4° | 59.9° |
| N11 | C12 | C16 | H161 | 158.0° | 60.1° |
| N11 | C12 | C16 | H162 | 36.5° | 180.0° |
| H11 | N11 | C12 | C13 | 77.9° | 30.1° |
| H11 | N11 | C12 | C16 | 39.7° | 89.9° |
| H11 | N11 | C12 | H12 | 163.2° | 150.1° |
| C13 | C12 | C16 | H12 | 118.7° | 120.0° |
| C12 | C13 | O18 | N29 | 177.0° | 180.0° |
| C13 | C12 | C16 | S17 | 38.1° | 180.0° |
| C13 | C12 | C16 | H161 | 82.6° | 60.0° |
| C13 | C12 | C16 | H162 | 156.0° | 59.9° |
| C12 | C13 | N29 | C30 | 171.1° | 180.0° |
| C12 | C13 | N29 | H29 | 8.8° | 0.0° |
| C16 | C12 | C13 | O18 | 141.7° | 120.0° |
| C16 | C12 | C13 | N29 | 35.4° | 59.9° |
| C12 | C16 | S17 | H161 | 120.6° | 119.9° |
| C12 | C16 | S17 | H162 | 117.9° | 120.1° |
| C12 | C16 | H161 | H162 | 118.1° | 120.0° |
| C12 | C16 | S17 | H17 | 180.0° | 180.0° |
| H12 | C12 | C13 | O18 | 94.5° | 120.0° |
| H12 | C12 | C13 | N29 | 88.4° | 60.0° |
| H12 | C12 | C16 | S17 | 156.8° | 60.0° |
| H12 | C12 | C16 | H161 | 36.2° | 180.0° |
| H12 | C12 | C16 | H162 | 85.3° | 60.1° |
| O18 | C13 | N29 | C30 | 5.7° | 0.0° |
| O18 | C13 | N29 | H29 | 174.3° | 180.0° |
| C13 | N29 | C30 | H29 | 180.0° | 179.9° |
| C13 | N29 | C30 | C31 | 111.9° | 89.9° |
| C13 | N29 | C30 | C32 | 119.9° | 150.0° |
| C13 | N29 | C30 | H30 | 7.3° | 30.0° |
| S17 | C16 | H161 | H162 | 118.0° | 120.0° |
| H161 | C16 | S17 | H17 | 59.4° | 60.0° |
| H162 | C16 | S17 | H17 | 62.1° | 59.9° |
| N29 | C30 | C31 | C32 | 132.0° | 120.0° |
| N29 | C30 | C31 | H30 | 114.0° | 119.9° |
| N29 | C30 | C32 | H30 | 112.6° | 119.9° |
| N29 | C30 | C31 | O42 | 9.1° | 150.0° |
| N29 | C30 | C31 | O43 | 173.3° | 30.1° |
| N29 | C30 | C32 | C33 | 79.9° | 119.9° |
| N29 | C30 | C32 | H321 | 159.3° | 59.9° |
| H29 | N29 | C30 | C31 | 68.1° | 90.0° |
| H29 | N29 | C30 | C32 | 60.0° | 30.0° |
| H29 | N29 | C30 | H30 | 172.7° | 150.0° |
| C31 | C30 | C32 | H30 | 119.2° | 120.0° |
| C30 | C31 | O42 | O43 | 177.3° | 179.9° |
| C31 | C30 | C32 | C33 | 151.9° | 120.1° |
| C31 | C30 | C32 | H321 | 31.2° | 60.1° |
| C30 | C31 | O43 | H43 | 180.0° | 180.0° |
| C32 | C30 | C31 | O42 | 141.1° | 90.0° |
| C32 | C30 | C31 | O43 | 41.3° | 89.9° |
| C30 | C32 | C33 | H321 | 120.7° | 179.9° |
| C30 | C32 | C33 | H331 | 0.0° | 0.1° |
| C30 | C32 | C33 | H332 | 180.0° | 180.0° |
| H30 | C30 | C31 | O42 | 104.9° | 30.1° |
| H30 | C30 | C31 | O43 | 72.7° | 150.0° |
| H30 | C30 | C32 | C33 | 32.7° | 0.0° |
| H30 | C30 | C32 | H321 | 88.0° | 179.9° |
| O42 | C31 | O43 | H43 | 2.8° | 0.1° |
| C32 | C33 | H331 | H332 | 179.9° | 179.9° |
| H321 | C32 | C33 | H331 | 120.7° | 180.0° |
| H321 | C32 | C33 | H332 | 59.3° | 0.1° |
