5IY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | S13 | sing | 1.76Å | 1.70Å | Aromatic |
| C08 | C04 | doub | 1.35Å | 1.41Å | Aromatic |
| S13 | C02 | sing | 1.76Å | 1.71Å | Aromatic |
| O06 | C05 | doub | 1.22Å | 1.25Å | |
| C04 | C05 | sing | 1.47Å | 1.52Å | |
| C04 | N03 | sing | 1.34Å | 1.35Å | Aromatic |
| C05 | O07 | sing | 1.35Å | 1.28Å | |
| C02 | N03 | doub | 1.29Å | 1.33Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.42Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| O07 | H3 | sing | 0.97Å | 0.95Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C10 | C11 | 112.0° | 109.5° |
| C12 | C10 | C09 | 112.0° | 109.4° |
| C12 | C10 | H6 | 107.1° | 109.5° |
| C10 | C12 | H10 | 109.5° | 109.5° |
| C10 | C12 | H11 | 109.4° | 109.5° |
| C10 | C12 | H12 | 109.4° | 109.5° |
| C11 | C10 | C09 | 110.9° | 109.5° |
| C11 | C10 | H6 | 107.1° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.4° | 109.5° |
| C10 | C09 | C08 | 111.5° | 109.4° |
| C10 | C09 | H4 | 108.9° | 109.5° |
| C10 | C09 | H5 | 109.0° | 109.4° |
| C09 | C10 | H6 | 107.3° | 109.5° |
| C09 | C08 | S13 | 125.4° | 125.9° |
| C09 | C08 | C04 | 128.7° | 125.9° |
| C08 | C09 | H4 | 109.0° | 109.5° |
| C08 | C09 | H5 | 109.0° | 109.5° |
| S13 | C08 | C04 | 105.9° | 108.3° |
| C08 | S13 | C02 | 94.4° | 90.2° |
| C08 | C04 | C05 | 125.6° | 122.5° |
| C08 | C04 | N03 | 115.5° | 115.0° |
| S13 | C02 | N03 | 110.1° | 109.6° |
| S13 | C02 | N01 | 127.5° | 125.2° |
| O06 | C05 | C04 | 118.0° | 120.0° |
| O06 | C05 | O07 | 121.9° | 120.0° |
| C05 | C04 | N03 | 118.9° | 122.5° |
| C04 | C05 | O07 | 120.2° | 120.0° |
| C04 | N03 | C02 | 114.0° | 116.9° |
| C05 | O07 | H3 | 109.5° | 117.1° |
| N03 | C02 | N01 | 122.3° | 125.2° |
| C02 | N01 | H1 | 109.5° | 120.0° |
| C02 | N01 | H2 | 109.5° | 120.0° |
| H1 | N01 | H2 | 109.5° | 120.1° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C10 | C11 | C09 | 126.0° | 120.0° |
| C12 | C10 | C11 | H6 | 117.2° | 120.1° |
| C12 | C10 | C09 | H6 | 117.3° | 120.0° |
| C12 | C10 | C09 | C08 | 178.3° | 175.0° |
| C12 | C10 | C09 | H4 | 58.0° | 65.0° |
| C12 | C10 | C09 | H5 | 61.4° | 55.1° |
| C12 | C10 | C11 | H7 | 180.0° | 180.0° |
| C12 | C10 | C11 | H8 | 60.0° | 60.0° |
| C12 | C10 | C11 | H9 | 60.0° | 60.0° |
| C10 | C12 | H10 | H11 | 120.0° | 120.0° |
| C10 | C12 | H10 | H12 | 120.0° | 120.0° |
| C10 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C10 | C09 | H6 | 116.7° | 120.0° |
| C11 | C10 | C09 | C08 | 52.3° | 65.0° |
| C11 | C10 | C09 | H4 | 68.0° | 55.0° |
| C11 | C10 | C09 | H5 | 172.6° | 175.0° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 119.9° | 120.0° |
| C11 | C10 | C12 | H10 | 180.0° | 60.0° |
| C11 | C10 | C12 | H11 | 60.0° | 180.0° |
| C11 | C10 | C12 | H12 | 60.0° | 60.0° |
| C10 | C09 | C08 | H4 | 120.3° | 120.0° |
| C10 | C09 | C08 | H5 | 120.3° | 119.9° |
| C10 | C09 | C08 | S13 | 60.9° | 90.0° |
| C10 | C09 | C08 | C04 | 119.9° | 89.7° |
| C10 | C09 | H4 | H5 | 119.1° | 120.0° |
| C09 | C10 | C11 | H7 | 54.0° | 60.0° |
| C09 | C10 | C11 | H8 | 174.0° | 60.0° |
| C09 | C10 | C11 | H9 | 66.0° | 180.0° |
| C09 | C10 | C12 | H10 | 54.6° | 60.0° |
| C09 | C10 | C12 | H11 | 65.4° | 60.0° |
| C09 | C10 | C12 | H12 | 174.6° | 180.0° |
| C09 | C08 | S13 | C04 | 179.4° | 179.8° |
| C09 | C08 | S13 | C02 | 180.0° | 179.9° |
| C09 | C08 | C04 | C05 | 0.0° | 0.1° |
| C09 | C08 | C04 | N03 | 179.4° | 180.0° |
| C08 | C09 | H4 | H5 | 119.1° | 120.0° |
| C08 | C09 | C10 | H6 | 64.4° | 55.0° |
| S13 | C08 | C04 | C05 | 179.4° | 179.8° |
| S13 | C08 | C04 | N03 | 1.2° | 0.2° |
| C08 | S13 | C02 | N03 | 0.0° | 0.3° |
| C08 | S13 | C02 | N01 | 179.3° | 179.9° |
| S13 | C08 | C09 | H4 | 178.9° | 30.0° |
| S13 | C08 | C09 | H5 | 59.4° | 150.0° |
| C04 | C08 | S13 | C02 | 0.6° | 0.3° |
| C08 | C04 | C05 | O06 | 22.9° | 0.1° |
| C08 | C04 | C05 | N03 | 179.4° | 180.0° |
| C08 | C04 | C05 | O07 | 157.6° | 180.0° |
| C08 | C04 | N03 | C02 | 1.3° | 0.0° |
| C04 | C08 | C09 | H4 | 0.4° | 150.3° |
| C04 | C08 | C09 | H5 | 119.8° | 30.3° |
| S13 | C02 | N03 | C04 | 0.8° | 0.2° |
| S13 | C02 | N03 | N01 | 179.3° | 179.6° |
| S13 | C02 | N01 | H1 | 0.0° | 179.7° |
| S13 | C02 | N01 | H2 | 120.0° | 0.7° |
| O06 | C05 | C04 | O07 | 179.4° | 180.0° |
| O06 | C05 | C04 | N03 | 157.7° | 180.0° |
| O06 | C05 | O07 | H3 | 0.0° | 0.0° |
| C05 | C04 | N03 | C02 | 179.3° | 180.0° |
| C04 | C05 | O07 | H3 | 179.4° | 179.9° |
| N03 | C04 | C05 | O07 | 21.7° | 0.0° |
| C04 | N03 | C02 | N01 | 180.0° | 179.9° |
| N03 | C02 | N01 | H1 | 179.2° | 0.1° |
| N03 | C02 | N01 | H2 | 59.1° | 179.7° |
| C02 | N01 | H1 | H2 | 120.0° | 179.6° |
| H4 | C09 | C10 | H6 | 175.3° | 174.9° |
| H5 | C09 | C10 | H6 | 55.9° | 65.0° |
| H6 | C10 | C11 | H7 | 62.8° | 60.0° |
| H6 | C10 | C11 | H8 | 57.2° | 179.9° |
| H6 | C10 | C11 | H9 | 177.2° | 60.1° |
| H6 | C10 | C12 | H10 | 62.8° | 180.0° |
| H6 | C10 | C12 | H11 | 177.2° | 60.0° |
| H6 | C10 | C12 | H12 | 57.2° | 60.0° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
