4ZT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C2 | doub | 1.22Å | 1.21Å | |
| N1 | C2 | sing | 1.35Å | 1.31Å | |
| N1 | C1 | sing | 1.47Å | 1.40Å | |
| C2 | N10 | sing | 1.35Å | 1.32Å | |
| C1 | C3 | sing | 1.51Å | 1.53Å | |
| N10 | C14 | sing | 1.46Å | 1.44Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C20 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C21 | S22 | sing | 1.81Å | 1.85Å | |
| O16 | C15 | sing | 1.34Å | 1.39Å | |
| O16 | C18 | sing | 1.45Å | 1.43Å | |
| C15 | O17 | doub | 1.21Å | 1.20Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| S22 | C23 | sing | 1.81Å | 1.81Å | |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N9 | sing | 1.40Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C2 | N1 | 114.2° | 119.9° |
| O13 | C2 | N10 | 121.1° | 120.0° |
| C2 | N1 | C1 | 126.0° | 120.0° |
| N1 | C2 | N10 | 124.5° | 120.0° |
| C2 | N1 | H1 | 117.0° | 120.0° |
| N1 | C1 | C3 | 113.8° | 109.4° |
| C1 | N1 | H1 | 117.0° | 120.0° |
| N1 | C1 | H2 | 108.4° | 109.5° |
| N1 | C1 | H3 | 108.4° | 109.5° |
| C2 | N10 | C14 | 123.7° | 120.0° |
| C2 | N10 | H10 | 118.1° | 120.0° |
| C1 | C3 | C4 | 118.2° | 119.9° |
| C1 | C3 | C8 | 123.7° | 120.0° |
| C3 | C1 | H2 | 108.4° | 109.4° |
| C3 | C1 | H3 | 108.4° | 109.5° |
| N10 | C14 | C15 | 111.1° | 109.5° |
| N10 | C14 | C20 | 113.8° | 109.5° |
| C14 | N10 | H10 | 118.1° | 120.1° |
| N10 | C14 | H11 | 110.3° | 109.5° |
| C15 | C14 | C20 | 103.0° | 109.4° |
| C14 | C15 | O16 | 118.6° | 120.0° |
| C14 | C15 | O17 | 124.9° | 120.0° |
| C15 | C14 | H11 | 109.2° | 109.5° |
| C14 | C20 | C21 | 117.9° | 109.5° |
| C20 | C14 | H11 | 109.0° | 109.4° |
| C14 | C20 | H17 | 107.3° | 109.5° |
| C14 | C20 | H18 | 107.3° | 109.5° |
| C3 | C4 | C5 | 123.3° | 120.0° |
| C4 | C3 | C8 | 117.9° | 120.2° |
| C3 | C4 | H4 | 118.4° | 120.0° |
| C4 | C5 | C6 | 117.3° | 119.9° |
| C5 | C4 | H4 | 118.4° | 120.0° |
| C4 | C5 | H5 | 121.4° | 120.0° |
| C3 | C8 | C7 | 119.9° | 120.1° |
| C3 | C8 | H7 | 120.1° | 120.0° |
| C20 | C21 | S22 | 108.7° | 109.4° |
| C21 | C20 | H17 | 107.3° | 109.5° |
| C21 | C20 | H18 | 107.3° | 109.5° |
| C20 | C21 | H19 | 109.7° | 109.5° |
| C20 | C21 | H20 | 109.7° | 109.5° |
| C21 | S22 | C23 | 101.0° | 103.0° |
| S22 | C21 | H19 | 109.6° | 109.5° |
| S22 | C21 | H20 | 109.6° | 109.5° |
| C15 | O16 | C18 | 120.7° | 117.0° |
| O16 | C15 | O17 | 116.4° | 120.0° |
| O16 | C18 | C19 | 108.0° | 109.5° |
| O16 | C18 | H12 | 109.8° | 109.5° |
| O16 | C18 | H13 | 109.9° | 109.4° |
| C19 | C18 | H12 | 109.8° | 109.5° |
| C19 | C18 | H13 | 109.8° | 109.5° |
| C18 | C19 | H14 | 109.5° | 109.5° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.4° |
| C5 | C6 | C7 | 118.4° | 119.9° |
| C5 | C6 | N9 | 116.1° | 120.1° |
| C6 | C5 | H5 | 121.4° | 120.1° |
| C8 | C7 | C6 | 123.1° | 119.9° |
| C8 | C7 | H6 | 118.4° | 120.0° |
| C7 | C8 | H7 | 120.0° | 120.0° |
| S22 | C23 | H21 | 109.5° | 109.4° |
| S22 | C23 | H22 | 109.5° | 109.5° |
| S22 | C23 | H23 | 109.5° | 109.5° |
| C7 | C6 | N9 | 125.5° | 120.1° |
| C6 | C7 | H6 | 118.4° | 120.0° |
| C6 | N9 | H8 | 109.5° | 119.9° |
| C6 | N9 | H9 | 109.5° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | N9 | H9 | 109.5° | 120.1° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.4° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.4° | 109.4° |
| H21 | C23 | H23 | 109.4° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C2 | N1 | N10 | 176.0° | 179.9° |
| O13 | C2 | N1 | C1 | 174.1° | 0.1° |
| O13 | C2 | N10 | C14 | 3.3° | 0.1° |
| O13 | C2 | N1 | H1 | 5.9° | 179.8° |
| O13 | C2 | N10 | H10 | 176.6° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.7° |
| C2 | N1 | C1 | C3 | 111.5° | 179.9° |
| N1 | C2 | N10 | C14 | 179.0° | 180.0° |
| C2 | N1 | C1 | H2 | 9.1° | 60.0° |
| C2 | N1 | C1 | H3 | 127.8° | 60.0° |
| N1 | C2 | N10 | H10 | 0.9° | 0.1° |
| C1 | N1 | C2 | N10 | 1.9° | 180.0° |
| N1 | C1 | C3 | H2 | 120.6° | 120.0° |
| N1 | C1 | C3 | H3 | 120.6° | 120.0° |
| N1 | C1 | C3 | C4 | 132.5° | 89.7° |
| N1 | C1 | C3 | C8 | 52.1° | 90.0° |
| N1 | C1 | H2 | H3 | 118.0° | 120.0° |
| C2 | N10 | C14 | H10 | 180.0° | 179.9° |
| C2 | N10 | C14 | C15 | 82.6° | 85.1° |
| C2 | N10 | C14 | C20 | 161.6° | 155.0° |
| N10 | C2 | N1 | H1 | 178.1° | 0.3° |
| C2 | N10 | C14 | H11 | 38.7° | 35.0° |
| C1 | C3 | C4 | C8 | 175.7° | 179.7° |
| C1 | C3 | C4 | C5 | 173.7° | 180.0° |
| C1 | C3 | C8 | C7 | 176.5° | 179.7° |
| C3 | C1 | N1 | H1 | 68.5° | 0.2° |
| C3 | C1 | H2 | H3 | 118.1° | 120.0° |
| C1 | C3 | C4 | H4 | 6.4° | 0.1° |
| C1 | C3 | C8 | H7 | 3.5° | 0.0° |
| N10 | C14 | C15 | C20 | 122.3° | 120.0° |
| N10 | C14 | C15 | H11 | 121.9° | 120.1° |
| N10 | C14 | C20 | H11 | 123.7° | 120.1° |
| N10 | C14 | C20 | C21 | 60.1° | 65.0° |
| N10 | C14 | C15 | O16 | 147.7° | 180.0° |
| N10 | C14 | C15 | O17 | 34.8° | 0.1° |
| N10 | C14 | C20 | H17 | 61.1° | 54.9° |
| N10 | C14 | C20 | H18 | 178.7° | 175.0° |
| C15 | C14 | C20 | H11 | 115.9° | 120.0° |
| C15 | C14 | C20 | C21 | 179.5° | 175.0° |
| C14 | C15 | O16 | O17 | 177.8° | 179.9° |
| C14 | C15 | O16 | C18 | 174.0° | 180.0° |
| C15 | C14 | N10 | H10 | 97.4° | 95.0° |
| C15 | C14 | C20 | H17 | 59.3° | 65.0° |
| C15 | C14 | C20 | H18 | 58.3° | 55.0° |
| C14 | C20 | C21 | H17 | 121.2° | 120.0° |
| C14 | C20 | C21 | H18 | 121.2° | 120.0° |
| C14 | C20 | C21 | S22 | 172.1° | 180.0° |
| C20 | C14 | C15 | O16 | 90.0° | 60.0° |
| C20 | C14 | C15 | O17 | 87.5° | 120.0° |
| C20 | C14 | N10 | H10 | 18.3° | 25.0° |
| C14 | C20 | H17 | H18 | 116.2° | 120.0° |
| C14 | C20 | C21 | H19 | 68.0° | 60.0° |
| C14 | C20 | C21 | H20 | 52.3° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 2.4° | 0.1° |
| C4 | C3 | C8 | C7 | 1.1° | 0.6° |
| C4 | C3 | C1 | H2 | 106.8° | 150.3° |
| C4 | C3 | C1 | H3 | 11.9° | 30.3° |
| C3 | C4 | C5 | H5 | 177.7° | 179.9° |
| C4 | C3 | C8 | H7 | 178.9° | 179.7° |
| C5 | C4 | C3 | C8 | 2.0° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | N9 | 179.2° | 179.9° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 3.8° | 0.5° |
| C8 | C3 | C1 | H2 | 68.5° | 30.0° |
| C8 | C3 | C1 | H3 | 172.7° | 150.0° |
| C8 | C3 | C4 | H4 | 178.0° | 179.8° |
| C3 | C8 | C7 | H6 | 176.2° | 179.7° |
| C20 | C21 | S22 | H19 | 119.9° | 120.0° |
| C20 | C21 | S22 | H20 | 119.9° | 120.0° |
| C20 | C21 | S22 | C23 | 84.8° | 180.0° |
| C21 | C20 | C14 | H11 | 63.6° | 55.0° |
| C21 | C20 | H17 | H18 | 116.2° | 120.0° |
| C20 | C21 | H19 | H20 | 120.4° | 120.0° |
| S22 | C21 | C20 | H17 | 50.9° | 60.0° |
| S22 | C21 | C20 | H18 | 66.7° | 60.0° |
| S22 | C21 | H19 | H20 | 120.3° | 120.0° |
| C21 | S22 | C23 | H21 | 180.0° | 60.0° |
| C21 | S22 | C23 | H22 | 60.0° | 60.0° |
| C21 | S22 | C23 | H23 | 60.0° | 180.0° |
| C15 | O16 | C18 | C19 | 169.1° | 180.0° |
| O16 | C15 | C14 | H11 | 25.8° | 59.9° |
| C15 | O16 | C18 | H12 | 49.3° | 60.0° |
| C15 | O16 | C18 | H13 | 71.2° | 60.0° |
| C18 | O16 | C15 | O17 | 3.8° | 0.0° |
| O16 | C18 | C19 | H12 | 119.8° | 120.0° |
| O16 | C18 | C19 | H13 | 119.8° | 120.0° |
| O16 | C18 | H12 | H13 | 120.7° | 120.0° |
| O16 | C18 | C19 | H14 | 180.0° | 180.0° |
| O16 | C18 | C19 | H15 | 60.0° | 60.0° |
| O16 | C18 | C19 | H16 | 60.0° | 60.0° |
| O17 | C15 | C14 | H11 | 156.7° | 120.0° |
| C19 | C18 | H12 | H13 | 120.7° | 120.0° |
| C18 | C19 | H14 | H15 | 120.0° | 120.0° |
| C18 | C19 | H14 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H16 | 120.0° | 119.9° |
| C5 | C6 | C7 | C8 | 3.4° | 0.2° |
| C5 | C6 | C7 | N9 | 178.7° | 180.0° |
| C6 | C5 | C4 | H4 | 177.6° | 179.9° |
| C5 | C6 | C7 | H6 | 176.6° | 180.0° |
| C5 | C6 | N9 | H8 | 180.0° | 0.1° |
| C5 | C6 | N9 | H9 | 60.0° | 180.0° |
| C8 | C7 | C6 | H6 | 180.0° | 179.8° |
| C8 | C7 | C6 | N9 | 177.9° | 179.7° |
| C23 | S22 | C21 | H19 | 155.3° | 60.0° |
| C23 | S22 | C21 | H20 | 35.1° | 60.0° |
| S22 | C23 | H21 | H22 | 120.0° | 120.0° |
| S22 | C23 | H21 | H23 | 120.0° | 120.0° |
| S22 | C23 | H22 | H23 | 120.0° | 120.1° |
| C7 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 176.2° | 179.7° |
| C7 | C6 | N9 | H8 | 1.2° | 180.0° |
| C7 | C6 | N9 | H9 | 121.2° | 0.1° |
| N9 | C6 | C5 | H5 | 0.8° | 0.0° |
| N9 | C6 | C7 | H6 | 2.1° | 0.0° |
| C6 | N9 | H8 | H9 | 120.0° | 179.9° |
| H1 | N1 | C1 | H2 | 170.9° | 119.7° |
| H1 | N1 | C1 | H3 | 52.2° | 120.3° |
| H4 | C4 | C5 | H5 | 2.3° | 0.1° |
| H6 | C7 | C8 | H7 | 3.8° | 0.0° |
| H10 | N10 | C14 | H11 | 141.3° | 145.0° |
| H11 | C14 | C20 | H17 | 175.2° | 175.0° |
| H11 | C14 | C20 | H18 | 57.6° | 65.0° |
| H12 | C18 | C19 | H14 | 60.2° | 60.0° |
| H12 | C18 | C19 | H15 | 179.8° | 179.9° |
| H12 | C18 | C19 | H16 | 59.8° | 60.0° |
| H13 | C18 | C19 | H14 | 60.2° | 60.0° |
| H13 | C18 | C19 | H15 | 59.8° | 60.0° |
| H13 | C18 | C19 | H16 | 179.7° | 180.0° |
| H14 | C19 | H15 | H16 | 120.0° | 120.1° |
| H17 | C20 | C21 | H19 | 170.8° | 180.0° |
| H17 | C20 | C21 | H20 | 69.0° | 60.0° |
| H18 | C20 | C21 | H19 | 53.2° | 60.0° |
| H18 | C20 | C21 | H20 | 173.5° | 180.0° |
| H21 | C23 | H22 | H23 | 120.0° | 120.0° |
