ACS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.52Å | |
| N1 | H12 | sing | 1.01Å | 1.02Å | |
| N1 | H11 | sing | 1.01Å | 1.02Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | C6 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | O4 | sing | 1.34Å | 1.25Å | |
| C3 | O5 | doub | 1.21Å | 1.26Å | |
| O4 | H4O | sing | 0.97Å | 0.95Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C7 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C10 | C13 | sing | 1.51Å | 1.50Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C13 | N16 | sing | 1.35Å | 1.33Å | |
| C13 | O17 | doub | 1.21Å | 1.24Å | |
| N16 | C18 | sing | 1.47Å | 1.46Å | |
| N16 | H16 | sing | 0.97Å | 1.02Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | C42 | sing | 1.53Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å | |
| C19 | O20 | doub | 1.21Å | 1.23Å | |
| C19 | N21 | sing | 1.35Å | 1.34Å | |
| N21 | C22 | sing | 1.46Å | 1.44Å | |
| N21 | C42 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C22 | C24 | sing | 1.53Å | 1.48Å | |
| C22 | H22 | sing | 1.09Å | 1.12Å | |
| C23 | O35 | sing | 1.34Å | 1.19Å | |
| C23 | O36 | doub | 1.21Å | 1.27Å | |
| C24 | S25 | sing | 1.81Å | 1.82Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| S25 | O28 | doub | 1.42Å | 1.51Å | |
| S25 | C29 | sing | 1.81Å | 1.83Å | |
| C29 | H293 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| O35 | H35 | sing | 0.97Å | 0.95Å | |
| C42 | S44 | sing | 1.81Å | 1.88Å | |
| C42 | H42 | sing | 1.09Å | 1.12Å | |
| S44 | H44 | sing | 1.34Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | H12 | 111.4° | 111.1° |
| C2 | N1 | H11 | 111.4° | 110.9° |
| N1 | C2 | C3 | 111.5° | 109.4° |
| N1 | C2 | C6 | 116.1° | 109.5° |
| N1 | C2 | H2 | 104.3° | 109.5° |
| H12 | N1 | H11 | 111.6° | 111.0° |
| C3 | C2 | C6 | 112.6° | 109.4° |
| C3 | C2 | H2 | 108.5° | 109.4° |
| C2 | C3 | O4 | 118.0° | 120.0° |
| C2 | C3 | O5 | 116.5° | 120.0° |
| C6 | C2 | H2 | 102.9° | 109.5° |
| C2 | C6 | C7 | 113.5° | 109.5° |
| C2 | C6 | H62 | 110.8° | 109.5° |
| C2 | C6 | H61 | 110.8° | 109.5° |
| O4 | C3 | O5 | 125.5° | 120.0° |
| C3 | O4 | H4O | 118.0° | 117.0° |
| C7 | C6 | H62 | 110.7° | 109.4° |
| C7 | C6 | H61 | 110.7° | 109.4° |
| C6 | C7 | C10 | 109.0° | 109.5° |
| C6 | C7 | H72 | 112.4° | 109.5° |
| C6 | C7 | H71 | 112.4° | 109.5° |
| H62 | C6 | H61 | 99.6° | 109.5° |
| C10 | C7 | H72 | 112.3° | 109.5° |
| C10 | C7 | H71 | 112.4° | 109.5° |
| C7 | C10 | C13 | 108.4° | 109.5° |
| C7 | C10 | H102 | 112.6° | 109.5° |
| C7 | C10 | H101 | 112.6° | 109.4° |
| H72 | C7 | H71 | 98.0° | 109.4° |
| C13 | C10 | H102 | 112.6° | 109.5° |
| C13 | C10 | H101 | 112.6° | 109.5° |
| C10 | C13 | N16 | 113.0° | 119.9° |
| C10 | C13 | O17 | 125.1° | 120.0° |
| H102 | C10 | H101 | 97.9° | 109.5° |
| N16 | C13 | O17 | 121.9° | 120.0° |
| C13 | N16 | C18 | 121.0° | 120.0° |
| C13 | N16 | H16 | 114.9° | 120.1° |
| C18 | N16 | H16 | 124.1° | 120.0° |
| N16 | C18 | C19 | 112.5° | 113.3° |
| N16 | C18 | C42 | 117.3° | 113.2° |
| N16 | C18 | H18 | 97.5° | 112.6° |
| C19 | C18 | C42 | 85.3° | 89.0° |
| C19 | C18 | H18 | 125.0° | 113.3° |
| C18 | C19 | O20 | 133.7° | 135.6° |
| C18 | C19 | N21 | 91.0° | 88.9° |
| C42 | C18 | H18 | 120.8° | 113.4° |
| C18 | C42 | N21 | 86.5° | 83.9° |
| C18 | C42 | S44 | 113.0° | 114.2° |
| C18 | C42 | H42 | 125.8° | 114.1° |
| O20 | C19 | N21 | 135.3° | 135.5° |
| C19 | N21 | C22 | 125.4° | 130.9° |
| C19 | N21 | C42 | 96.5° | 98.2° |
| C22 | N21 | C42 | 136.9° | 130.9° |
| N21 | C22 | C23 | 119.1° | 109.5° |
| N21 | C22 | C24 | 114.8° | 109.5° |
| N21 | C22 | H22 | 100.1° | 109.5° |
| N21 | C42 | S44 | 120.9° | 114.1° |
| N21 | C42 | H42 | 118.6° | 114.1° |
| C23 | C22 | C24 | 116.6° | 109.5° |
| C23 | C22 | H22 | 97.0° | 109.5° |
| C22 | C23 | O35 | 118.1° | 120.0° |
| C22 | C23 | O36 | 110.8° | 120.0° |
| C24 | C22 | H22 | 104.2° | 109.4° |
| C22 | C24 | S25 | 107.4° | 109.4° |
| C22 | C24 | H242 | 113.0° | 109.5° |
| C22 | C24 | H241 | 113.0° | 109.5° |
| O35 | C23 | O36 | 131.1° | 120.0° |
| C23 | O35 | H35 | 118.0° | 117.0° |
| S25 | C24 | H242 | 113.0° | 109.5° |
| S25 | C24 | H241 | 112.9° | 109.4° |
| C24 | S25 | O28 | 109.1° | 109.5° |
| C24 | S25 | C29 | 97.1° | 103.0° |
| H242 | C24 | H241 | 97.5° | 109.5° |
| O28 | S25 | C29 | 105.1° | 109.4° |
| S25 | C29 | H293 | 97.1° | 109.4° |
| S25 | C29 | H292 | 117.1° | 109.5° |
| S25 | C29 | H291 | 117.1° | 109.5° |
| H293 | C29 | H292 | 117.0° | 109.5° |
| H293 | C29 | H291 | 117.0° | 109.5° |
| H292 | C29 | H291 | 93.3° | 109.6° |
| S44 | C42 | H42 | 94.8° | 113.3° |
| C42 | S44 | H44 | 113.0° | 103.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | H12 | H11 | 125.3° | 123.9° |
| N1 | C2 | C3 | C6 | 132.6° | 120.0° |
| N1 | C2 | C3 | H2 | 114.2° | 120.0° |
| N1 | C2 | C6 | H2 | 113.2° | 120.1° |
| N1 | C2 | C3 | O4 | 11.3° | 160.0° |
| N1 | C2 | C3 | O5 | 169.5° | 20.0° |
| N1 | C2 | C6 | C7 | 50.5° | 65.1° |
| N1 | C2 | C6 | H62 | 74.7° | 54.9° |
| N1 | C2 | C6 | H61 | 175.8° | 175.0° |
| H12 | N1 | C2 | C3 | 179.9° | 60.0° |
| H12 | N1 | C2 | C6 | 49.3° | 59.9° |
| H12 | N1 | C2 | H2 | 63.1° | 180.0° |
| H11 | N1 | C2 | C3 | 54.7° | 176.0° |
| H11 | N1 | C2 | C6 | 76.0° | 64.0° |
| H11 | N1 | C2 | H2 | 171.6° | 56.0° |
| C3 | C2 | C6 | H2 | 116.6° | 120.0° |
| C2 | C3 | O4 | O5 | 179.1° | 180.0° |
| C2 | C3 | O4 | H4O | 180.0° | 180.0° |
| C3 | C2 | C6 | C7 | 179.3° | 175.0° |
| C3 | C2 | C6 | H62 | 55.5° | 65.1° |
| C3 | C2 | C6 | H61 | 54.0° | 55.0° |
| C6 | C2 | C3 | O4 | 121.2° | 80.0° |
| C6 | C2 | C3 | O5 | 57.9° | 100.0° |
| C2 | C6 | C7 | H62 | 125.3° | 120.0° |
| C2 | C6 | C7 | H61 | 125.3° | 120.0° |
| C2 | C6 | H62 | H61 | 116.6° | 120.1° |
| C2 | C6 | C7 | C10 | 168.6° | 180.0° |
| C2 | C6 | C7 | H72 | 66.1° | 60.0° |
| C2 | C6 | C7 | H71 | 43.4° | 60.0° |
| H2 | C2 | C3 | O4 | 125.6° | 40.0° |
| H2 | C2 | C3 | O5 | 55.3° | 140.0° |
| H2 | C2 | C6 | C7 | 62.7° | 55.0° |
| H2 | C2 | C6 | H62 | 172.1° | 175.0° |
| H2 | C2 | C6 | H61 | 62.6° | 64.9° |
| O5 | C3 | O4 | H4O | 0.9° | 0.1° |
| C7 | C6 | H62 | H61 | 116.6° | 120.0° |
| C6 | C7 | C10 | H72 | 125.3° | 120.0° |
| C6 | C7 | C10 | H71 | 125.3° | 120.0° |
| C6 | C7 | H72 | H71 | 118.3° | 120.0° |
| C6 | C7 | C10 | C13 | 173.1° | 180.0° |
| C6 | C7 | C10 | H102 | 47.8° | 60.0° |
| C6 | C7 | C10 | H101 | 61.7° | 60.0° |
| H62 | C6 | C7 | C10 | 43.4° | 60.0° |
| H62 | C6 | C7 | H72 | 168.6° | 179.9° |
| H62 | C6 | C7 | H71 | 81.9° | 60.0° |
| H61 | C6 | C7 | C10 | 66.1° | 60.0° |
| H61 | C6 | C7 | H72 | 59.1° | 60.0° |
| H61 | C6 | C7 | H71 | 168.6° | 180.0° |
| C10 | C7 | H72 | H71 | 118.3° | 120.0° |
| C7 | C10 | C13 | H102 | 125.3° | 120.0° |
| C7 | C10 | C13 | H101 | 125.3° | 119.9° |
| C7 | C10 | H102 | H101 | 118.5° | 120.0° |
| C7 | C10 | C13 | N16 | 110.2° | 180.0° |
| C7 | C10 | C13 | O17 | 71.2° | 0.0° |
| H72 | C7 | C10 | C13 | 61.7° | 60.0° |
| H72 | C7 | C10 | H102 | 173.1° | 180.0° |
| H72 | C7 | C10 | H101 | 63.6° | 60.0° |
| H71 | C7 | C10 | C13 | 47.8° | 60.0° |
| H71 | C7 | C10 | H102 | 77.5° | 60.1° |
| H71 | C7 | C10 | H101 | 173.0° | 179.9° |
| C13 | C10 | H102 | H101 | 118.5° | 120.0° |
| C10 | C13 | N16 | O17 | 178.6° | 180.0° |
| C10 | C13 | N16 | C18 | 175.6° | 180.0° |
| C10 | C13 | N16 | H16 | 4.4° | 0.0° |
| H102 | C10 | C13 | N16 | 124.5° | 60.0° |
| H102 | C10 | C13 | O17 | 54.0° | 120.0° |
| H101 | C10 | C13 | N16 | 15.0° | 60.0° |
| H101 | C10 | C13 | O17 | 163.5° | 119.9° |
| C13 | N16 | C18 | H16 | 180.0° | 180.0° |
| C13 | N16 | C18 | C19 | 92.1° | 104.5° |
| C13 | N16 | C18 | C42 | 171.4° | 156.0° |
| C13 | N16 | C18 | H18 | 40.9° | 25.7° |
| O17 | C13 | N16 | C18 | 5.9° | 0.0° |
| O17 | C13 | N16 | H16 | 174.1° | 180.0° |
| N16 | C18 | C19 | C42 | 117.7° | 114.9° |
| N16 | C18 | C19 | H18 | 117.6° | 129.9° |
| N16 | C18 | C42 | H18 | 118.6° | 129.9° |
| N16 | C18 | C19 | O20 | 57.2° | 65.1° |
| N16 | C18 | C19 | N21 | 124.0° | 115.0° |
| N16 | C18 | C42 | N21 | 118.7° | 115.0° |
| N16 | C18 | C42 | S44 | 3.4° | 1.3° |
| N16 | C18 | C42 | H42 | 118.2° | 131.3° |
| H16 | N16 | C18 | C19 | 87.9° | 75.4° |
| H16 | N16 | C18 | C42 | 8.7° | 24.0° |
| H16 | N16 | C18 | H18 | 139.1° | 154.3° |
| C19 | C18 | C42 | H18 | 128.5° | 115.1° |
| C18 | C19 | O20 | N21 | 178.3° | 179.9° |
| C18 | C19 | N21 | C22 | 176.3° | 180.0° |
| C19 | C18 | C42 | N21 | 5.8° | 0.0° |
| C19 | C18 | C42 | S44 | 116.4° | 113.7° |
| C19 | C18 | C42 | H42 | 128.9° | 113.7° |
| C42 | C18 | C19 | O20 | 174.9° | 180.0° |
| C18 | C42 | N21 | C22 | 174.3° | 180.0° |
| C18 | C42 | N21 | S44 | 114.8° | 113.8° |
| C18 | C42 | N21 | H42 | 129.3° | 113.7° |
| C18 | C42 | S44 | H42 | 132.3° | 133.0° |
| C18 | C42 | S44 | H44 | 179.9° | 180.0° |
| H18 | C18 | C19 | O20 | 60.4° | 64.8° |
| H18 | C18 | C19 | N21 | 118.4° | 115.1° |
| H18 | C18 | C42 | N21 | 122.7° | 115.0° |
| H18 | C18 | C42 | S44 | 115.2° | 131.2° |
| H18 | C18 | C42 | H42 | 0.4° | 1.4° |
| O20 | C19 | N21 | C22 | 4.9° | 0.0° |
| O20 | C19 | N21 | C42 | 174.5° | 180.0° |
| C19 | N21 | C22 | C42 | 164.7° | 180.0° |
| C19 | N21 | C22 | C23 | 79.5° | 60.0° |
| C19 | N21 | C22 | C24 | 135.4° | 60.0° |
| C19 | N21 | C22 | H22 | 24.5° | 180.0° |
| C19 | N21 | C42 | S44 | 108.1° | 113.7° |
| C19 | N21 | C42 | H42 | 136.1° | 113.8° |
| N21 | C22 | C23 | C24 | 144.5° | 120.0° |
| N21 | C22 | C23 | H22 | 105.7° | 120.0° |
| N21 | C22 | C24 | H22 | 108.4° | 120.0° |
| N21 | C22 | C23 | O35 | 4.1° | 180.0° |
| N21 | C22 | C23 | O36 | 175.9° | 0.0° |
| N21 | C22 | C24 | S25 | 90.6° | 65.0° |
| N21 | C22 | C24 | H242 | 34.7° | 175.0° |
| N21 | C22 | C24 | H241 | 144.2° | 54.9° |
| C22 | N21 | C42 | S44 | 59.4° | 66.2° |
| C22 | N21 | C42 | H42 | 56.4° | 66.3° |
| C42 | N21 | C22 | C23 | 115.8° | 120.0° |
| C42 | N21 | C22 | C24 | 29.3° | 120.0° |
| C42 | N21 | C22 | H22 | 140.3° | 0.0° |
| N21 | C42 | S44 | H42 | 127.5° | 132.9° |
| N21 | C42 | S44 | H44 | 79.8° | 85.8° |
| C23 | C22 | C24 | H22 | 105.5° | 120.0° |
| C22 | C23 | O35 | O36 | 180.0° | 180.0° |
| C23 | C22 | C24 | S25 | 55.5° | 175.0° |
| C23 | C22 | C24 | H242 | 179.3° | 55.0° |
| C23 | C22 | C24 | H241 | 69.8° | 65.1° |
| C22 | C23 | O35 | H35 | 180.0° | 180.0° |
| C24 | C22 | C23 | O35 | 140.4° | 60.0° |
| C24 | C22 | C23 | O36 | 39.6° | 120.0° |
| C22 | C24 | S25 | H242 | 125.3° | 120.0° |
| C22 | C24 | S25 | H241 | 125.3° | 119.9° |
| C22 | C24 | H242 | H241 | 118.9° | 120.1° |
| C22 | C24 | S25 | O28 | 88.9° | 63.6° |
| C22 | C24 | S25 | C29 | 162.5° | 180.0° |
| H22 | C22 | C23 | O35 | 109.8° | 60.0° |
| H22 | C22 | C23 | O36 | 70.2° | 120.0° |
| H22 | C22 | C24 | S25 | 161.0° | 55.0° |
| H22 | C22 | C24 | H242 | 73.7° | 65.0° |
| H22 | C22 | C24 | H241 | 35.8° | 174.9° |
| O36 | C23 | O35 | H35 | 0.0° | 0.1° |
| S25 | C24 | H242 | H241 | 118.8° | 120.0° |
| C24 | S25 | O28 | C29 | 103.2° | 112.2° |
| C24 | S25 | C29 | H293 | 180.0° | 60.0° |
| C24 | S25 | C29 | H292 | 54.7° | 180.0° |
| C24 | S25 | C29 | H291 | 54.7° | 59.9° |
| H242 | C24 | S25 | O28 | 36.5° | 56.4° |
| H242 | C24 | S25 | C29 | 72.2° | 60.0° |
| H241 | C24 | S25 | O28 | 145.9° | 176.4° |
| H241 | C24 | S25 | C29 | 37.2° | 60.1° |
| O28 | S25 | C29 | H293 | 68.0° | 176.4° |
| O28 | S25 | C29 | H292 | 57.3° | 63.6° |
| O28 | S25 | C29 | H291 | 166.8° | 56.5° |
| S25 | C29 | H293 | H292 | 125.4° | 120.0° |
| S25 | C29 | H293 | H291 | 125.3° | 120.0° |
| S25 | C29 | H292 | H291 | 122.8° | 120.1° |
| H293 | C29 | H292 | H291 | 122.6° | 120.0° |
| H42 | C42 | S44 | H44 | 47.7° | 47.1° |
