ID1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C31 | doub | 1.21Å | 1.26Å | |
| C31 | O32 | sing | 1.35Å | 1.24Å | |
| C31 | C3 | sing | 1.48Å | 1.36Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C3 | N4 | doub | 1.27Å | 1.33Å | |
| C3 | C2 | sing | 1.51Å | 1.42Å | |
| N4 | C5 | sing | 1.47Å | 1.42Å | |
| S21 | C2 | sing | 1.81Å | 1.83Å | |
| S21 | C22 | sing | 1.81Å | 1.84Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C61 | sing | 1.53Å | 1.50Å | |
| C62 | C61 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.55Å | 1.57Å | |
| C5 | C1 | sing | 1.55Å | 1.54Å | |
| C61 | O62 | sing | 1.43Å | 1.40Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| N24 | C23 | sing | 1.46Å | 1.49Å | |
| N24 | C25 | doub | 1.29Å | 1.38Å | |
| C25 | N26 | sing | 1.37Å | 1.35Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C61 | H6 | sing | 1.09Å | 1.10Å | |
| O62 | H7 | sing | 0.97Å | 0.95Å | |
| C62 | H8 | sing | 1.09Å | 1.10Å | |
| C62 | H9 | sing | 1.09Å | 1.10Å | |
| C62 | H10 | sing | 1.09Å | 1.10Å | |
| O32 | H13 | sing | 0.97Å | 0.95Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| N26 | H19 | sing | 0.97Å | 1.00Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C31 | O32 | 118.6° | 120.0° |
| O31 | C31 | C3 | 123.0° | 120.0° |
| O32 | C31 | C3 | 118.2° | 120.0° |
| C31 | O32 | H13 | 109.5° | 117.0° |
| C31 | C3 | N4 | 120.7° | 124.4° |
| C31 | C3 | C2 | 124.5° | 124.4° |
| C6 | C7 | O7 | 123.4° | 119.9° |
| C7 | C6 | C5 | 106.0° | 109.4° |
| C7 | C6 | C61 | 106.0° | 109.5° |
| C6 | C7 | H1 | 118.3° | 120.0° |
| C7 | C6 | H3 | 109.7° | 109.4° |
| O7 | C7 | H1 | 118.3° | 120.1° |
| N4 | C3 | C2 | 113.5° | 111.3° |
| C3 | N4 | C5 | 110.0° | 112.5° |
| C3 | C2 | S21 | 112.1° | 110.7° |
| C3 | C2 | C1 | 101.9° | 103.8° |
| C3 | C2 | H2 | 115.4° | 110.6° |
| N4 | C5 | C6 | 107.5° | 110.3° |
| N4 | C5 | C1 | 104.9° | 105.1° |
| N4 | C5 | H4 | 110.4° | 110.4° |
| C2 | S21 | C22 | 105.0° | 103.0° |
| S21 | C2 | C1 | 104.4° | 110.6° |
| S21 | C2 | H2 | 109.5° | 110.5° |
| S21 | C22 | C23 | 110.5° | 109.5° |
| S21 | C22 | H14 | 109.2° | 109.5° |
| S21 | C22 | H15 | 109.2° | 109.5° |
| C5 | C6 | C61 | 116.2° | 109.5° |
| C6 | C5 | C1 | 116.2° | 110.4° |
| C5 | C6 | H3 | 109.2° | 109.5° |
| C6 | C5 | H4 | 108.9° | 110.3° |
| C6 | C61 | C62 | 108.9° | 109.5° |
| C6 | C61 | O62 | 107.1° | 109.5° |
| C61 | C6 | H3 | 109.5° | 109.5° |
| C6 | C61 | H6 | 109.4° | 109.4° |
| C62 | C61 | O62 | 111.4° | 109.5° |
| C62 | C61 | H6 | 109.0° | 109.5° |
| C61 | C62 | H8 | 109.5° | 109.5° |
| C61 | C62 | H9 | 109.5° | 109.5° |
| C61 | C62 | H10 | 109.4° | 109.5° |
| C2 | C1 | C5 | 99.8° | 100.8° |
| C1 | C2 | H2 | 112.8° | 110.6° |
| C2 | C1 | H21 | 111.9° | 111.2° |
| C2 | C1 | H22 | 111.8° | 111.2° |
| C1 | C5 | H4 | 108.8° | 110.3° |
| C5 | C1 | H21 | 111.9° | 111.1° |
| C5 | C1 | H22 | 111.8° | 111.1° |
| O62 | C61 | H6 | 111.0° | 109.5° |
| C61 | O62 | H7 | 109.5° | 114.0° |
| C22 | C23 | N24 | 110.7° | 109.5° |
| C23 | C22 | H14 | 109.2° | 109.5° |
| C23 | C22 | H15 | 109.2° | 109.4° |
| C22 | C23 | H16 | 109.2° | 109.5° |
| C22 | C23 | H17 | 109.2° | 109.4° |
| C23 | N24 | C25 | 126.8° | 120.0° |
| N24 | C23 | H16 | 109.2° | 109.5° |
| N24 | C23 | H17 | 109.2° | 109.5° |
| N24 | C25 | N26 | 127.2° | 120.0° |
| N24 | C25 | H18 | 116.4° | 119.9° |
| N26 | C25 | H18 | 116.4° | 120.0° |
| C25 | N26 | H19 | 120.0° | 120.0° |
| C25 | N26 | H20 | 120.0° | 120.0° |
| H8 | C62 | H9 | 109.5° | 109.5° |
| H8 | C62 | H10 | 109.5° | 109.5° |
| H9 | C62 | H10 | 109.5° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.4° |
| H19 | N26 | H20 | 120.0° | 119.9° |
| H21 | C1 | H22 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C31 | O32 | C3 | 174.6° | 180.0° |
| O31 | C31 | C3 | N4 | 25.3° | 178.6° |
| O31 | C31 | C3 | C2 | 168.3° | 1.4° |
| O31 | C31 | O32 | H13 | 0.0° | 0.0° |
| O32 | C31 | C3 | N4 | 160.3° | 1.3° |
| O32 | C31 | C3 | C2 | 6.0° | 178.7° |
| C31 | C3 | N4 | C2 | 167.8° | 180.0° |
| C31 | C3 | N4 | C5 | 170.7° | 179.9° |
| C31 | C3 | C2 | S21 | 60.2° | 45.4° |
| C31 | C3 | C2 | C1 | 171.2° | 164.1° |
| C31 | C3 | C2 | H2 | 66.2° | 77.3° |
| C3 | C31 | O32 | H13 | 174.6° | 179.9° |
| C6 | C7 | O7 | H1 | 180.0° | 179.8° |
| C7 | C6 | C5 | N4 | 46.1° | 55.7° |
| C7 | C6 | C5 | C61 | 117.5° | 120.0° |
| C7 | C6 | C5 | H3 | 118.1° | 119.9° |
| C7 | C6 | C61 | H3 | 118.3° | 120.0° |
| C7 | C6 | C61 | C62 | 73.4° | 60.0° |
| C7 | C6 | C5 | C1 | 163.2° | 60.0° |
| C7 | C6 | C61 | O62 | 166.0° | 180.0° |
| C7 | C6 | C5 | H4 | 73.6° | 177.9° |
| C7 | C6 | C61 | H6 | 45.6° | 60.0° |
| O7 | C7 | C6 | C5 | 67.1° | 120.0° |
| O7 | C7 | C6 | C61 | 57.0° | 120.0° |
| O7 | C7 | C6 | H3 | 175.2° | 0.0° |
| N4 | C3 | C2 | S21 | 132.6° | 134.6° |
| C3 | N4 | C5 | C6 | 142.1° | 135.1° |
| N4 | C3 | C2 | C1 | 21.5° | 16.0° |
| C3 | N4 | C5 | C1 | 17.8° | 16.1° |
| N4 | C3 | C2 | H2 | 101.1° | 102.7° |
| C3 | N4 | C5 | H4 | 99.3° | 102.8° |
| C2 | C3 | N4 | C5 | 2.9° | 0.1° |
| C3 | C2 | S21 | C1 | 109.5° | 114.4° |
| C3 | C2 | S21 | H2 | 129.5° | 122.8° |
| C3 | C2 | S21 | C22 | 146.8° | 177.6° |
| C3 | C2 | C1 | H2 | 124.4° | 118.6° |
| C3 | C2 | C1 | C5 | 29.3° | 23.5° |
| C3 | C2 | C1 | H21 | 89.1° | 94.3° |
| C3 | C2 | C1 | H22 | 147.7° | 141.5° |
| N4 | C5 | C6 | C1 | 117.1° | 115.7° |
| N4 | C5 | C6 | H4 | 119.7° | 122.2° |
| N4 | C5 | C6 | C61 | 163.6° | 64.3° |
| N4 | C5 | C1 | C2 | 28.6° | 23.9° |
| N4 | C5 | C1 | H4 | 118.1° | 118.9° |
| N4 | C5 | C6 | H3 | 72.0° | 175.6° |
| N4 | C5 | C1 | H21 | 89.9° | 94.0° |
| N4 | C5 | C1 | H22 | 147.0° | 141.9° |
| S21 | C2 | C1 | H2 | 118.8° | 122.7° |
| S21 | C2 | C1 | C5 | 146.1° | 142.2° |
| C2 | S21 | C22 | C23 | 61.2° | 174.8° |
| C2 | S21 | C22 | H14 | 178.7° | 54.8° |
| C2 | S21 | C22 | H15 | 59.0° | 65.3° |
| S21 | C2 | C1 | H21 | 27.7° | 24.4° |
| S21 | C2 | C1 | H22 | 95.5° | 99.9° |
| C22 | S21 | C2 | C1 | 103.7° | 68.0° |
| S21 | C22 | C23 | H14 | 120.1° | 120.0° |
| S21 | C22 | C23 | H15 | 120.1° | 120.0° |
| S21 | C22 | C23 | N24 | 93.7° | 180.0° |
| C22 | S21 | C2 | H2 | 17.3° | 54.8° |
| S21 | C22 | H14 | H15 | 119.5° | 120.0° |
| S21 | C22 | C23 | H16 | 146.1° | 60.0° |
| S21 | C22 | C23 | H17 | 26.5° | 60.0° |
| C5 | C6 | C61 | H3 | 124.2° | 120.0° |
| C5 | C6 | C61 | C62 | 169.1° | 180.0° |
| C6 | C5 | C1 | C2 | 147.2° | 142.9° |
| C6 | C5 | C1 | H4 | 123.2° | 122.1° |
| C5 | C6 | C61 | O62 | 48.6° | 60.0° |
| C5 | C6 | C7 | H1 | 112.9° | 60.2° |
| C5 | C6 | C61 | H6 | 71.9° | 60.0° |
| C6 | C5 | C1 | H21 | 28.7° | 25.0° |
| C6 | C5 | C1 | H22 | 94.4° | 99.2° |
| C6 | C61 | C62 | O62 | 117.9° | 120.0° |
| C6 | C61 | C62 | H6 | 119.3° | 120.0° |
| C61 | C6 | C5 | C1 | 79.3° | 180.0° |
| C6 | C61 | O62 | H6 | 119.4° | 120.0° |
| C61 | C6 | C7 | H1 | 123.0° | 59.8° |
| C61 | C6 | C5 | H4 | 43.9° | 57.9° |
| C6 | C61 | O62 | H7 | 180.0° | 59.9° |
| C6 | C61 | C62 | H8 | 180.0° | 60.0° |
| C6 | C61 | C62 | H9 | 60.0° | 180.0° |
| C6 | C61 | C62 | H10 | 60.0° | 60.0° |
| C62 | C61 | O62 | H6 | 121.7° | 120.0° |
| C62 | C61 | C6 | H3 | 44.9° | 60.0° |
| C62 | C61 | O62 | H7 | 61.0° | 60.0° |
| C61 | C62 | H8 | H9 | 120.0° | 120.0° |
| C61 | C62 | H8 | H10 | 120.0° | 120.1° |
| C61 | C62 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | C5 | H21 | 118.4° | 117.9° |
| C2 | C1 | C5 | H22 | 118.4° | 117.9° |
| C2 | C1 | C5 | H4 | 89.6° | 95.0° |
| C2 | C1 | H21 | H22 | 124.5° | 124.3° |
| C5 | C1 | C2 | H2 | 95.1° | 95.1° |
| C1 | C5 | C6 | H3 | 45.2° | 59.9° |
| C5 | C1 | H21 | H22 | 124.5° | 124.2° |
| O62 | C61 | C6 | H3 | 75.7° | 60.0° |
| O62 | C61 | C62 | H8 | 62.1° | 60.0° |
| O62 | C61 | C62 | H9 | 177.9° | 60.0° |
| O62 | C61 | C62 | H10 | 57.8° | 180.0° |
| C22 | C23 | N24 | H16 | 120.2° | 120.0° |
| C22 | C23 | N24 | H17 | 120.2° | 120.0° |
| C22 | C23 | N24 | C25 | 146.9° | 117.2° |
| C23 | C22 | H14 | H15 | 119.5° | 120.0° |
| C22 | C23 | H16 | H17 | 119.4° | 120.0° |
| C23 | N24 | C25 | N26 | 3.1° | 6.7° |
| N24 | C23 | C22 | H14 | 26.4° | 60.0° |
| N24 | C23 | C22 | H15 | 146.1° | 60.0° |
| N24 | C23 | H16 | H17 | 119.5° | 120.0° |
| C23 | N24 | C25 | H18 | 176.9° | 173.3° |
| N24 | C25 | N26 | H18 | 180.0° | 180.0° |
| C25 | N24 | C23 | H16 | 92.9° | 2.9° |
| C25 | N24 | C23 | H17 | 26.7° | 122.9° |
| N24 | C25 | N26 | H19 | 180.0° | 12.5° |
| N24 | C25 | N26 | H20 | 0.0° | 167.5° |
| C25 | N26 | H19 | H20 | 180.0° | 180.0° |
| H1 | C7 | C6 | H3 | 4.8° | 179.8° |
| H2 | C2 | C1 | H21 | 146.5° | 147.1° |
| H2 | C2 | C1 | H22 | 23.3° | 22.9° |
| H3 | C6 | C5 | H4 | 168.3° | 62.2° |
| H3 | C6 | C61 | H6 | 163.9° | 180.0° |
| H4 | C5 | C1 | H21 | 152.0° | 147.1° |
| H4 | C5 | C1 | H22 | 28.8° | 22.9° |
| H6 | C61 | O62 | H7 | 60.6° | 179.9° |
| H6 | C61 | C62 | H8 | 60.7° | 180.0° |
| H6 | C61 | C62 | H9 | 59.3° | 60.0° |
| H6 | C61 | C62 | H10 | 179.3° | 59.9° |
| H8 | C62 | H9 | H10 | 120.0° | 120.0° |
| H14 | C22 | C23 | H16 | 93.8° | 180.0° |
| H14 | C22 | C23 | H17 | 146.6° | 60.0° |
| H15 | C22 | C23 | H16 | 25.9° | 60.0° |
| H15 | C22 | C23 | H17 | 93.7° | 180.0° |
| H18 | C25 | N26 | H19 | 0.0° | 167.5° |
| H18 | C25 | N26 | H20 | 180.0° | 12.5° |
