XX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C4 | sing | 1.40Å | 1.37Å | |
| C4 | C52 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | C51 | sing | 1.39Å | 1.40Å | Aromatic |
| CA2 | C92 | sing | 1.53Å | 1.57Å | |
| CA2 | OB | sing | 1.43Å | 1.48Å | |
| C52 | C62 | sing | 1.38Å | 1.38Å | Aromatic |
| C92 | N8 | sing | 1.47Å | 1.47Å | |
| C51 | C61 | doub | 1.38Å | 1.38Å | Aromatic |
| OB | CA1 | sing | 1.43Å | 1.45Å | |
| C62 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C61 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C61 | S7 | sing | 1.76Å | 1.82Å | |
| C7 | CL7 | sing | 1.74Å | 1.50Å | |
| N8 | S7 | sing | 1.66Å | 1.45Å | |
| N8 | C91 | sing | 1.47Å | 1.50Å | |
| O71 | S7 | doub | 1.42Å | 1.43Å | |
| S7 | O72 | doub | 1.42Å | 1.47Å | |
| CA1 | C91 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C51 | H5 | sing | 1.08Å | 1.08Å | |
| C52 | H6 | sing | 1.08Å | 1.08Å | |
| C62 | H7 | sing | 1.08Å | 1.08Å | |
| C91 | H8 | sing | 1.09Å | 1.10Å | |
| C91 | H9 | sing | 1.09Å | 1.10Å | |
| CA1 | H10 | sing | 1.09Å | 1.10Å | |
| CA1 | H11 | sing | 1.09Å | 1.10Å | |
| CA2 | H12 | sing | 1.09Å | 1.10Å | |
| CA2 | H13 | sing | 1.09Å | 1.10Å | |
| C92 | H14 | sing | 1.09Å | 1.10Å | |
| C92 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | CL1 | sing | 1.80Å | 2.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O2 | 121.0° | 120.0° |
| C1 | C2 | N3 | 115.8° | 120.0° |
| C2 | C1 | H1 | 114.0° | 109.5° |
| C2 | C1 | H2 | 114.0° | 109.4° |
| C2 | C1 | CL1 | 90.5° | 109.5° |
| O2 | C2 | N3 | 122.5° | 120.0° |
| C2 | N3 | C4 | 117.1° | 120.0° |
| C2 | N3 | H4 | 121.5° | 120.0° |
| N3 | C4 | C52 | 119.8° | 120.0° |
| N3 | C4 | C51 | 120.7° | 120.0° |
| C4 | N3 | H4 | 121.5° | 120.0° |
| C52 | C4 | C51 | 119.1° | 119.9° |
| C4 | C52 | C62 | 119.6° | 119.9° |
| C4 | C52 | H6 | 120.2° | 120.0° |
| C4 | C51 | C61 | 120.7° | 119.9° |
| C4 | C51 | H5 | 119.6° | 120.0° |
| C92 | CA2 | OB | 111.3° | 109.3° |
| CA2 | C92 | N8 | 109.6° | 108.6° |
| C92 | CA2 | H12 | 109.0° | 109.5° |
| C92 | CA2 | H13 | 109.0° | 109.5° |
| CA2 | C92 | H14 | 109.4° | 109.7° |
| CA2 | C92 | H15 | 109.5° | 109.7° |
| CA2 | OB | CA1 | 111.3° | 114.2° |
| OB | CA2 | H12 | 109.0° | 109.7° |
| OB | CA2 | H13 | 109.0° | 109.3° |
| C52 | C62 | C7 | 121.5° | 120.1° |
| C62 | C52 | H6 | 120.2° | 120.1° |
| C52 | C62 | H7 | 119.3° | 120.0° |
| C92 | N8 | S7 | 116.3° | 121.0° |
| C92 | N8 | C91 | 107.0° | 118.0° |
| N8 | C92 | H14 | 109.5° | 109.7° |
| N8 | C92 | H15 | 109.4° | 109.4° |
| C51 | C61 | C7 | 119.0° | 120.1° |
| C51 | C61 | S7 | 118.6° | 120.0° |
| C61 | C51 | H5 | 119.7° | 120.1° |
| OB | CA1 | C91 | 108.3° | 109.2° |
| OB | CA1 | H10 | 109.8° | 109.6° |
| OB | CA1 | H11 | 109.8° | 109.6° |
| C62 | C7 | C61 | 120.0° | 120.1° |
| C62 | C7 | CL7 | 116.5° | 119.9° |
| C7 | C62 | H7 | 119.3° | 120.0° |
| C7 | C61 | S7 | 122.5° | 119.9° |
| C61 | C7 | CL7 | 123.4° | 119.9° |
| C61 | S7 | N8 | 112.5° | 107.2° |
| C61 | S7 | O71 | 111.1° | 106.4° |
| C61 | S7 | O72 | 95.7° | 106.4° |
| S7 | N8 | C91 | 118.3° | 121.0° |
| N8 | S7 | O71 | 103.8° | 106.4° |
| N8 | S7 | O72 | 110.7° | 106.4° |
| N8 | C91 | CA1 | 110.0° | 108.4° |
| N8 | C91 | H8 | 109.3° | 109.7° |
| N8 | C91 | H9 | 109.4° | 109.7° |
| O71 | S7 | O72 | 123.1° | 123.1° |
| CA1 | C91 | H8 | 109.3° | 109.7° |
| CA1 | C91 | H9 | 109.3° | 109.7° |
| C91 | CA1 | H10 | 109.7° | 109.5° |
| C91 | CA1 | H11 | 109.8° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | CL1 | 114.0° | 109.5° |
| H2 | C1 | CL1 | 114.0° | 109.5° |
| H8 | C91 | H9 | 109.5° | 109.7° |
| H10 | CA1 | H11 | 109.5° | 109.6° |
| H12 | CA2 | H13 | 109.5° | 109.6° |
| H14 | C92 | H15 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O2 | N3 | 170.6° | 179.9° |
| C1 | C2 | N3 | C4 | 172.3° | 175.4° |
| C2 | C1 | H1 | H2 | 129.0° | 119.9° |
| C2 | C1 | H1 | CL1 | 102.0° | 120.1° |
| C2 | C1 | H2 | CL1 | 102.0° | 120.0° |
| C1 | C2 | N3 | H4 | 7.7° | 4.7° |
| O2 | C2 | N3 | C4 | 1.2° | 4.6° |
| O2 | C2 | C1 | H1 | 100.8° | 120.0° |
| O2 | C2 | C1 | H2 | 132.5° | 120.1° |
| O2 | C2 | N3 | H4 | 178.7° | 175.4° |
| O2 | C2 | C1 | CL1 | 15.8° | 0.1° |
| C2 | N3 | C4 | H4 | 180.0° | 179.9° |
| C2 | N3 | C4 | C52 | 157.0° | 35.0° |
| C2 | N3 | C4 | C51 | 30.0° | 144.7° |
| N3 | C2 | C1 | H1 | 70.3° | 59.9° |
| N3 | C2 | C1 | H2 | 56.4° | 60.0° |
| N3 | C2 | C1 | CL1 | 173.0° | 180.0° |
| N3 | C4 | C52 | C51 | 173.1° | 179.7° |
| N3 | C4 | C52 | C62 | 177.4° | 179.9° |
| N3 | C4 | C51 | C61 | 176.6° | 179.9° |
| N3 | C4 | C51 | H5 | 3.4° | 0.1° |
| N3 | C4 | C52 | H6 | 2.6° | 0.0° |
| C4 | C52 | C62 | H6 | 180.0° | 180.0° |
| C52 | C4 | C51 | C61 | 3.5° | 0.2° |
| C4 | C52 | C62 | C7 | 4.4° | 0.0° |
| C52 | C4 | N3 | H4 | 23.0° | 144.9° |
| C52 | C4 | C51 | H5 | 176.5° | 179.8° |
| C4 | C52 | C62 | H7 | 175.6° | 180.0° |
| C51 | C4 | C52 | C62 | 4.3° | 0.2° |
| C4 | C51 | C61 | H5 | 180.0° | 180.0° |
| C4 | C51 | C61 | C7 | 2.7° | 0.0° |
| C4 | C51 | C61 | S7 | 177.1° | 180.0° |
| C51 | C4 | N3 | H4 | 150.0° | 35.4° |
| C51 | C4 | C52 | H6 | 175.7° | 179.7° |
| C92 | CA2 | OB | H12 | 120.3° | 120.1° |
| C92 | CA2 | OB | H13 | 120.3° | 119.8° |
| CA2 | C92 | N8 | H14 | 120.0° | 119.9° |
| CA2 | C92 | N8 | H15 | 120.1° | 119.7° |
| C92 | CA2 | OB | CA1 | 64.3° | 62.4° |
| CA2 | C92 | N8 | S7 | 157.4° | 129.5° |
| CA2 | C92 | N8 | C91 | 22.7° | 50.2° |
| C92 | CA2 | H12 | H13 | 119.2° | 120.1° |
| CA2 | C92 | H14 | H15 | 119.9° | 120.5° |
| OB | CA2 | C92 | N8 | 41.7° | 52.0° |
| CA2 | OB | CA1 | C91 | 16.2° | 62.6° |
| CA2 | OB | CA1 | H10 | 103.6° | 177.5° |
| CA2 | OB | CA1 | H11 | 136.0° | 57.3° |
| OB | CA2 | H12 | H13 | 119.2° | 120.0° |
| OB | CA2 | C92 | H14 | 78.4° | 172.0° |
| OB | CA2 | C92 | H15 | 161.7° | 67.5° |
| C52 | C62 | C7 | H7 | 180.0° | 179.9° |
| C52 | C62 | C7 | C61 | 3.6° | 0.3° |
| C52 | C62 | C7 | CL7 | 178.9° | 180.0° |
| C92 | N8 | S7 | C61 | 52.1° | 90.3° |
| C92 | N8 | S7 | C91 | 129.5° | 179.7° |
| C92 | N8 | S7 | O71 | 68.1° | 156.2° |
| C92 | N8 | S7 | O72 | 157.9° | 23.3° |
| C92 | N8 | C91 | CA1 | 72.1° | 50.3° |
| C92 | N8 | C91 | H8 | 167.8° | 69.4° |
| C92 | N8 | C91 | H9 | 48.0° | 170.1° |
| N8 | C92 | CA2 | H12 | 78.6° | 172.3° |
| N8 | C92 | CA2 | H13 | 162.0° | 67.6° |
| N8 | C92 | H14 | H15 | 119.9° | 120.2° |
| C51 | C61 | C7 | C62 | 2.7° | 0.3° |
| C51 | C61 | C7 | S7 | 179.7° | 180.0° |
| C51 | C61 | C7 | CL7 | 177.6° | 180.0° |
| C51 | C61 | S7 | N8 | 109.6° | 115.0° |
| C51 | C61 | S7 | O71 | 6.3° | 131.4° |
| C51 | C61 | S7 | O72 | 135.2° | 1.5° |
| OB | CA1 | C91 | N8 | 50.6° | 52.3° |
| OB | CA1 | C91 | H10 | 119.8° | 119.9° |
| OB | CA1 | C91 | H11 | 119.8° | 120.0° |
| OB | CA1 | C91 | H8 | 170.7° | 67.4° |
| OB | CA1 | C91 | H9 | 69.4° | 172.1° |
| OB | CA1 | H10 | H11 | 120.6° | 120.2° |
| CA1 | OB | CA2 | H12 | 56.0° | 177.5° |
| CA1 | OB | CA2 | H13 | 175.4° | 57.3° |
| C62 | C7 | C61 | CL7 | 174.9° | 179.8° |
| C62 | C7 | C61 | S7 | 177.0° | 179.8° |
| C7 | C62 | C52 | H6 | 175.6° | 180.0° |
| C7 | C61 | S7 | N8 | 70.2° | 65.0° |
| C7 | C61 | S7 | O71 | 173.9° | 48.6° |
| C7 | C61 | S7 | O72 | 45.1° | 178.5° |
| C7 | C61 | C51 | H5 | 177.3° | 180.0° |
| C61 | C7 | C62 | H7 | 176.4° | 179.8° |
| S7 | C61 | C7 | CL7 | 2.1° | 0.0° |
| C61 | S7 | N8 | O71 | 120.2° | 113.6° |
| C61 | S7 | N8 | O72 | 105.8° | 113.5° |
| C61 | S7 | N8 | C91 | 178.4° | 90.0° |
| C61 | S7 | O71 | O72 | 112.3° | 122.9° |
| S7 | C61 | C51 | H5 | 2.9° | 0.0° |
| CL7 | C7 | C62 | H7 | 1.1° | 0.1° |
| N8 | S7 | O71 | O72 | 126.5° | 122.9° |
| S7 | N8 | C91 | CA1 | 154.3° | 129.5° |
| S7 | N8 | C91 | H8 | 34.2° | 110.8° |
| S7 | N8 | C91 | H9 | 85.7° | 9.7° |
| S7 | N8 | C92 | H14 | 82.6° | 9.6° |
| S7 | N8 | C92 | H15 | 37.4° | 110.8° |
| C91 | N8 | S7 | O71 | 61.4° | 23.6° |
| C91 | N8 | S7 | O72 | 72.6° | 156.5° |
| N8 | C91 | CA1 | H8 | 120.1° | 119.7° |
| N8 | C91 | CA1 | H9 | 120.1° | 119.7° |
| N8 | C91 | H8 | H9 | 119.8° | 120.5° |
| N8 | C91 | CA1 | H10 | 170.5° | 172.2° |
| N8 | C91 | CA1 | H11 | 69.2° | 67.7° |
| C91 | N8 | C92 | H14 | 142.8° | 170.1° |
| C91 | N8 | C92 | H15 | 97.3° | 69.5° |
| CA1 | C91 | H8 | H9 | 119.8° | 120.6° |
| C91 | CA1 | H10 | H11 | 120.5° | 120.0° |
| H1 | C1 | H2 | CL1 | 129.0° | 120.1° |
| H6 | C52 | C62 | H7 | 4.4° | 0.1° |
| H8 | C91 | CA1 | H10 | 69.5° | 52.5° |
| H8 | C91 | CA1 | H11 | 50.9° | 172.6° |
| H9 | C91 | CA1 | H10 | 50.4° | 68.0° |
| H9 | C91 | CA1 | H11 | 170.7° | 52.1° |
| H12 | CA2 | C92 | H14 | 161.4° | 67.8° |
| H12 | CA2 | C92 | H15 | 41.5° | 52.7° |
| H13 | CA2 | C92 | H14 | 41.9° | 52.3° |
| H13 | CA2 | C92 | H15 | 78.0° | 172.9° |
