4YJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.44Å | |
| C15 | O14 | sing | 1.43Å | 1.42Å | |
| O14 | C13 | sing | 1.36Å | 1.42Å | |
| C16 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | S18 | sing | 1.76Å | 1.70Å | Aromatic |
| C02 | N03 | doub | 1.29Å | 1.34Å | Aromatic |
| S18 | C08 | sing | 1.76Å | 1.71Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N03 | C04 | sing | 1.34Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C04 | doub | 1.35Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | sing | 1.47Å | 1.53Å | |
| O06 | C05 | doub | 1.22Å | 1.27Å | |
| C05 | O07 | sing | 1.35Å | 1.26Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| N01 | H3 | sing | 0.97Å | 1.00Å | |
| O07 | H4 | sing | 0.97Å | 0.95Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | S18 | 127.5° | 125.2° |
| N01 | C02 | N03 | 123.6° | 125.1° |
| C02 | N01 | H2 | 109.5° | 120.0° |
| C02 | N01 | H3 | 109.4° | 120.0° |
| C15 | O14 | C13 | 117.7° | 117.0° |
| O14 | C15 | H8 | 109.5° | 109.5° |
| O14 | C15 | H9 | 109.5° | 109.4° |
| O14 | C15 | H10 | 109.5° | 109.5° |
| O14 | C13 | C16 | 121.2° | 120.0° |
| O14 | C13 | C12 | 121.6° | 120.0° |
| C13 | C16 | C17 | 121.5° | 119.9° |
| C16 | C13 | C12 | 117.2° | 119.9° |
| C13 | C16 | H11 | 119.3° | 120.0° |
| C16 | C17 | C10 | 121.1° | 120.0° |
| C17 | C16 | H11 | 119.2° | 120.0° |
| C16 | C17 | H12 | 119.4° | 120.0° |
| S18 | C02 | N03 | 108.9° | 109.7° |
| C02 | S18 | C08 | 95.2° | 90.2° |
| C02 | N03 | C04 | 115.6° | 116.9° |
| S18 | C08 | C04 | 105.8° | 108.3° |
| S18 | C08 | C09 | 126.1° | 125.9° |
| C13 | C12 | C11 | 121.0° | 119.9° |
| C13 | C12 | H7 | 119.5° | 120.0° |
| C17 | C10 | C11 | 117.6° | 120.1° |
| C17 | C10 | C09 | 121.7° | 119.9° |
| C10 | C17 | H12 | 119.4° | 120.0° |
| N03 | C04 | C08 | 114.5° | 115.0° |
| N03 | C04 | C05 | 118.4° | 122.5° |
| C12 | C11 | C10 | 121.6° | 120.0° |
| C12 | C11 | H1 | 119.2° | 120.0° |
| C11 | C12 | H7 | 119.5° | 120.0° |
| C04 | C08 | C09 | 128.1° | 125.9° |
| C08 | C04 | C05 | 127.1° | 122.5° |
| C08 | C09 | C10 | 109.2° | 109.5° |
| C08 | C09 | H5 | 109.5° | 109.5° |
| C08 | C09 | H6 | 109.5° | 109.5° |
| C11 | C10 | C09 | 120.7° | 119.9° |
| C10 | C11 | H1 | 119.2° | 120.0° |
| C10 | C09 | H5 | 109.6° | 109.5° |
| C10 | C09 | H6 | 109.5° | 109.5° |
| C04 | C05 | O06 | 118.7° | 120.0° |
| C04 | C05 | O07 | 121.6° | 120.1° |
| O06 | C05 | O07 | 119.7° | 119.9° |
| C05 | O07 | H4 | 109.5° | 117.0° |
| H2 | N01 | H3 | 109.5° | 120.0° |
| H5 | C09 | H6 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | S18 | N03 | 179.1° | 179.7° |
| N01 | C02 | S18 | C08 | 179.1° | 180.0° |
| N01 | C02 | N03 | C04 | 178.5° | 179.9° |
| C02 | N01 | H2 | H3 | 120.0° | 179.9° |
| C15 | O14 | C13 | C16 | 51.2° | 0.1° |
| C15 | O14 | C13 | C12 | 129.0° | 180.0° |
| O14 | C15 | H8 | H9 | 120.0° | 120.0° |
| O14 | C15 | H8 | H10 | 120.0° | 120.0° |
| O14 | C15 | H9 | H10 | 120.0° | 120.0° |
| O14 | C13 | C16 | C12 | 179.8° | 179.9° |
| O14 | C13 | C16 | C17 | 179.7° | 179.8° |
| O14 | C13 | C12 | C11 | 179.6° | 179.9° |
| O14 | C13 | C12 | H7 | 0.4° | 0.1° |
| C13 | O14 | C15 | H8 | 180.0° | 60.0° |
| C13 | O14 | C15 | H9 | 60.0° | 179.9° |
| C13 | O14 | C15 | H10 | 60.0° | 60.1° |
| O14 | C13 | C16 | H11 | 0.3° | 0.1° |
| C13 | C16 | C17 | H11 | 180.0° | 179.7° |
| C13 | C16 | C17 | C10 | 0.5° | 0.3° |
| C16 | C13 | C12 | C11 | 0.6° | 0.0° |
| C16 | C13 | C12 | H7 | 179.4° | 180.0° |
| C13 | C16 | C17 | H12 | 179.5° | 180.0° |
| C17 | C16 | C13 | C12 | 0.5° | 0.3° |
| C16 | C17 | C10 | H12 | 180.0° | 179.7° |
| C16 | C17 | C10 | C11 | 0.6° | 0.0° |
| C16 | C17 | C10 | C09 | 179.3° | 180.0° |
| S18 | C02 | N03 | C04 | 0.6° | 0.2° |
| C02 | S18 | C08 | C04 | 0.6° | 0.3° |
| C02 | S18 | C08 | C09 | 179.1° | 180.0° |
| S18 | C02 | N01 | H2 | 0.0° | 0.1° |
| S18 | C02 | N01 | H3 | 120.0° | 180.0° |
| N03 | C02 | S18 | C08 | 0.0° | 0.3° |
| C02 | N03 | C04 | C08 | 1.1° | 0.0° |
| C02 | N03 | C04 | C05 | 179.6° | 179.9° |
| N03 | C02 | N01 | H2 | 179.0° | 179.8° |
| N03 | C02 | N01 | H3 | 61.1° | 0.3° |
| S18 | C08 | C04 | N03 | 1.0° | 0.2° |
| S18 | C08 | C04 | C09 | 179.6° | 179.7° |
| S18 | C08 | C09 | C10 | 97.6° | 89.7° |
| S18 | C08 | C04 | C05 | 179.4° | 179.7° |
| S18 | C08 | C09 | H5 | 22.3° | 30.3° |
| S18 | C08 | C09 | H6 | 142.4° | 150.3° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.7° | 0.3° |
| C13 | C12 | C11 | H1 | 179.3° | 180.0° |
| C12 | C13 | C16 | H11 | 179.5° | 180.0° |
| C17 | C10 | C11 | C12 | 0.7° | 0.3° |
| C17 | C10 | C09 | C08 | 1.4° | 90.0° |
| C17 | C10 | C11 | C09 | 179.9° | 180.0° |
| C17 | C10 | C11 | H1 | 179.3° | 180.0° |
| C17 | C10 | C09 | H5 | 121.4° | 150.0° |
| C17 | C10 | C09 | H6 | 118.5° | 30.0° |
| C10 | C17 | C16 | H11 | 179.5° | 180.0° |
| N03 | C04 | C08 | C05 | 178.4° | 180.0° |
| N03 | C04 | C08 | C09 | 178.6° | 180.0° |
| N03 | C04 | C05 | O06 | 0.5° | 180.0° |
| N03 | C04 | C05 | O07 | 178.6° | 0.1° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C12 | C11 | C10 | C09 | 179.2° | 179.7° |
| C04 | C08 | C09 | C10 | 81.9° | 90.0° |
| C08 | C04 | C05 | O06 | 178.8° | 0.0° |
| C08 | C04 | C05 | O07 | 0.3° | 180.0° |
| C04 | C08 | C09 | H5 | 158.1° | 150.0° |
| C04 | C08 | C09 | H6 | 38.1° | 30.1° |
| C08 | C09 | C10 | C11 | 178.5° | 90.0° |
| C08 | C09 | C10 | H5 | 120.0° | 120.0° |
| C08 | C09 | C10 | H6 | 119.9° | 120.0° |
| C09 | C08 | C04 | C05 | 0.2° | 0.0° |
| C08 | C09 | H5 | H6 | 120.1° | 120.0° |
| C11 | C10 | C09 | H5 | 58.6° | 30.0° |
| C11 | C10 | C09 | H6 | 61.5° | 150.0° |
| C10 | C11 | C12 | H7 | 179.3° | 179.7° |
| C11 | C10 | C17 | H12 | 179.4° | 179.7° |
| C09 | C10 | C11 | H1 | 0.8° | 0.0° |
| C10 | C09 | H5 | H6 | 120.1° | 120.0° |
| C09 | C10 | C17 | H12 | 0.7° | 0.3° |
| C04 | C05 | O06 | O07 | 179.1° | 179.9° |
| C04 | C05 | O07 | H4 | 179.1° | 180.0° |
| O06 | C05 | O07 | H4 | 0.0° | 0.1° |
| H1 | C11 | C12 | H7 | 0.7° | 0.0° |
| H8 | C15 | H9 | H10 | 119.9° | 120.0° |
| H11 | C16 | C17 | H12 | 0.5° | 0.3° |
