4OV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C10 | sing | 1.82Å | 1.82Å | |
| S1 | C9 | sing | 1.82Å | 1.81Å | |
| C13 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.50Å | 1.49Å | |
| C11 | C12 | doub | 1.31Å | 1.33Å | |
| O3 | C14 | doub | 1.22Å | 1.23Å | |
| C12 | C14 | sing | 1.48Å | 1.50Å | |
| C12 | N3 | sing | 1.39Å | 1.37Å | |
| C14 | O2 | sing | 1.35Å | 1.21Å | |
| N3 | C9 | sing | 1.47Å | 1.44Å | |
| C9 | C15 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C8 | doub | 1.21Å | 1.21Å | |
| C15 | N2 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| OG | CB | sing | 1.45Å | 1.40Å | |
| OG | C16 | sing | 1.34Å | 1.35Å | |
| C8 | N2 | sing | 1.35Å | 1.32Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C5 | C7 | sing | 1.51Å | 1.37Å | |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| CB | CA | sing | 1.53Å | 1.53Å | |
| C16 | O4 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.43Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| CB | H15 | sing | 1.09Å | 1.10Å | |
| CB | H16 | sing | 1.09Å | 1.10Å | |
| CA | H17 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N1 | H23 | sing | 1.01Å | 1.00Å | |
| N1 | H24 | sing | 1.01Å | 1.00Å | |
| C1 | H26 | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.34Å | 1.32Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | S1 | C9 | 97.4° | 101.2° |
| S1 | C10 | C11 | 111.1° | 109.4° |
| S1 | C10 | H11 | 109.1° | 109.5° |
| S1 | C10 | H12 | 109.1° | 109.5° |
| S1 | C9 | N3 | 110.8° | 107.2° |
| S1 | C9 | C15 | 117.1° | 109.9° |
| S1 | C9 | H13 | 103.2° | 109.9° |
| C13 | C11 | C10 | 116.4° | 117.2° |
| C13 | C11 | C12 | 121.2° | 117.1° |
| C11 | C13 | H1 | 109.5° | 109.5° |
| C11 | C13 | H2 | 109.5° | 109.5° |
| C11 | C13 | H3 | 109.5° | 109.5° |
| C10 | C11 | C12 | 122.2° | 125.7° |
| C11 | C10 | H11 | 109.1° | 109.5° |
| C11 | C10 | H12 | 109.1° | 109.5° |
| C11 | C12 | C14 | 121.9° | 116.4° |
| C11 | C12 | N3 | 123.7° | 127.3° |
| O3 | C14 | C12 | 120.1° | 119.9° |
| O3 | C14 | O2 | 118.9° | 120.0° |
| C14 | C12 | N3 | 114.4° | 116.3° |
| C12 | C14 | O2 | 120.9° | 120.1° |
| C12 | N3 | C9 | 127.4° | 120.9° |
| C12 | N3 | H9 | 104.8° | 119.6° |
| C14 | O2 | H10 | 109.5° | 117.0° |
| N3 | C9 | C15 | 112.3° | 109.9° |
| N3 | C9 | H13 | 106.7° | 109.9° |
| C9 | N3 | H9 | 104.8° | 119.5° |
| C9 | C15 | N2 | 112.7° | 109.5° |
| C9 | C15 | C16 | 110.1° | 109.5° |
| C15 | C9 | H13 | 105.6° | 109.9° |
| C9 | C15 | H14 | 106.8° | 109.5° |
| C6 | C1 | C2 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C6 | C1 | H26 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | H5 | 120.0° | 120.0° |
| C2 | C1 | H26 | 120.1° | 120.0° |
| C6 | C5 | C7 | 120.5° | 120.0° |
| C6 | C5 | C4 | 119.3° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| C3 | C2 | H5 | 120.1° | 120.0° |
| O1 | C8 | N2 | 122.2° | 120.0° |
| O1 | C8 | C7 | 121.0° | 120.0° |
| N2 | C15 | C16 | 112.1° | 109.5° |
| C15 | N2 | C8 | 120.5° | 120.0° |
| N2 | C15 | H14 | 107.8° | 109.4° |
| C15 | N2 | H22 | 119.8° | 120.0° |
| C15 | C16 | OG | 112.7° | 120.0° |
| C15 | C16 | O4 | 121.2° | 120.0° |
| C16 | C15 | H14 | 107.1° | 109.5° |
| CB | OG | C16 | 119.0° | 117.0° |
| OG | CB | CA | 111.2° | 109.4° |
| OG | CB | H15 | 109.1° | 109.5° |
| OG | CB | H16 | 109.0° | 109.5° |
| OG | C16 | O4 | 123.3° | 120.0° |
| N2 | C8 | C7 | 116.8° | 120.0° |
| C8 | N2 | H22 | 119.7° | 120.0° |
| C8 | C7 | C5 | 112.0° | 109.5° |
| C8 | C7 | N1 | 107.8° | 109.5° |
| C8 | C7 | H8 | 107.4° | 109.4° |
| C7 | C5 | C4 | 120.1° | 120.0° |
| C5 | C7 | N1 | 111.7° | 109.5° |
| C5 | C7 | H8 | 109.5° | 109.5° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C5 | C4 | H7 | 119.6° | 120.0° |
| C4 | C3 | H4 | 120.2° | 120.0° |
| C3 | C4 | H7 | 119.5° | 120.0° |
| CB | CA | C | 108.2° | 109.4° |
| CB | CA | N | 113.6° | 109.5° |
| CA | CB | H15 | 109.0° | 109.5° |
| CA | CB | H16 | 109.1° | 109.5° |
| CB | CA | H17 | 105.9° | 109.5° |
| N1 | C7 | H8 | 108.2° | 109.5° |
| C7 | N1 | H23 | 109.5° | 111.0° |
| C7 | N1 | H24 | 109.5° | 111.0° |
| O | C | CA | 119.3° | 120.0° |
| O | C | OXT | 120.4° | 120.0° |
| C | CA | N | 115.5° | 109.5° |
| C | CA | H17 | 105.9° | 109.5° |
| CA | C | OXT | 120.3° | 120.1° |
| N | CA | H17 | 107.1° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | HN | 109.5° | 111.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H15 | CB | H16 | 109.4° | 109.5° |
| H | N | HN | 109.4° | 111.0° |
| H23 | N1 | H24 | 109.4° | 111.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C10 | C11 | C13 | 148.8° | 158.7° |
| S1 | C10 | C11 | H11 | 120.2° | 120.0° |
| S1 | C10 | C11 | H12 | 120.3° | 120.0° |
| S1 | C10 | C11 | C12 | 36.9° | 21.3° |
| C10 | S1 | C9 | N3 | 48.3° | 56.3° |
| C10 | S1 | C9 | C15 | 82.3° | 175.7° |
| S1 | C10 | H11 | H12 | 119.3° | 120.1° |
| C10 | S1 | C9 | H13 | 162.3° | 63.2° |
| C9 | S1 | C10 | C11 | 53.8° | 45.1° |
| S1 | C9 | N3 | C12 | 26.8° | 44.7° |
| S1 | C9 | N3 | C15 | 133.1° | 119.4° |
| S1 | C9 | N3 | H13 | 111.7° | 119.5° |
| S1 | C9 | C15 | H13 | 114.2° | 121.1° |
| S1 | C9 | C15 | N2 | 37.4° | 60.0° |
| S1 | C9 | C15 | C16 | 163.4° | 60.0° |
| C9 | S1 | C10 | H11 | 174.1° | 74.8° |
| C9 | S1 | C10 | H12 | 66.4° | 165.1° |
| S1 | C9 | C15 | H14 | 80.7° | 179.9° |
| S1 | C9 | N3 | H9 | 95.6° | 135.3° |
| C13 | C11 | C10 | C12 | 174.3° | 180.0° |
| C13 | C11 | C12 | C14 | 1.1° | 0.9° |
| C13 | C11 | C12 | N3 | 178.6° | 179.1° |
| C11 | C13 | H1 | H2 | 120.0° | 120.0° |
| C11 | C13 | H1 | H3 | 120.0° | 120.0° |
| C11 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C11 | C10 | H11 | 28.6° | 81.3° |
| C13 | C11 | C10 | H12 | 90.9° | 38.8° |
| C10 | C11 | C12 | C14 | 175.2° | 179.1° |
| C10 | C11 | C12 | N3 | 4.5° | 0.9° |
| C10 | C11 | C13 | H1 | 180.0° | 0.0° |
| C10 | C11 | C13 | H2 | 60.0° | 120.0° |
| C10 | C11 | C13 | H3 | 60.0° | 120.0° |
| C11 | C10 | H11 | H12 | 119.2° | 120.0° |
| C11 | C12 | C14 | O3 | 152.7° | 5.8° |
| C11 | C12 | C14 | N3 | 179.7° | 180.0° |
| C11 | C12 | C14 | O2 | 31.1° | 174.5° |
| C11 | C12 | N3 | C9 | 1.3° | 14.8° |
| C12 | C11 | C13 | H1 | 5.6° | 180.0° |
| C12 | C11 | C13 | H2 | 125.6° | 60.0° |
| C12 | C11 | C13 | H3 | 114.4° | 60.0° |
| C12 | C11 | C10 | H11 | 157.1° | 98.7° |
| C12 | C11 | C10 | H12 | 83.4° | 141.2° |
| C11 | C12 | N3 | H9 | 123.6° | 165.2° |
| O3 | C14 | C12 | O2 | 176.2° | 179.7° |
| O3 | C14 | C12 | N3 | 27.6° | 174.1° |
| O3 | C14 | O2 | H10 | 0.0° | 0.0° |
| C14 | C12 | N3 | C9 | 179.0° | 165.2° |
| C12 | C14 | O2 | H10 | 176.3° | 179.7° |
| C14 | C12 | N3 | H9 | 56.7° | 14.8° |
| N3 | C12 | C14 | O2 | 148.6° | 5.6° |
| C12 | N3 | C9 | H9 | 122.3° | 180.0° |
| C12 | N3 | C9 | C15 | 106.3° | 164.1° |
| C12 | N3 | C9 | H13 | 138.5° | 74.7° |
| N3 | C9 | C15 | H13 | 115.9° | 121.1° |
| N3 | C9 | C15 | N2 | 92.5° | 177.7° |
| N3 | C9 | C15 | C16 | 33.5° | 57.7° |
| N3 | C9 | C15 | H14 | 149.4° | 62.3° |
| C9 | C15 | N2 | C16 | 124.8° | 120.0° |
| C9 | C15 | N2 | H14 | 117.5° | 120.0° |
| C9 | C15 | C16 | H14 | 115.7° | 120.0° |
| C9 | C15 | C16 | OG | 59.3° | 60.0° |
| C9 | C15 | N2 | C8 | 96.4° | 85.0° |
| C9 | C15 | C16 | O4 | 102.3° | 120.0° |
| C9 | C15 | N2 | H22 | 83.6° | 95.0° |
| C15 | C9 | N3 | H9 | 131.4° | 15.8° |
| C6 | C1 | C2 | H26 | 180.0° | 179.2° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 3.3° | 0.5° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 3.8° | 0.6° |
| C6 | C1 | C2 | H5 | 176.7° | 179.4° |
| C2 | C1 | C6 | C5 | 0.2° | 0.9° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.2° | 0.0° |
| C1 | C2 | C3 | H4 | 176.9° | 179.7° |
| C2 | C1 | C6 | H6 | 179.8° | 179.3° |
| C6 | C5 | C7 | C8 | 52.0° | 99.9° |
| C6 | C5 | C7 | C4 | 176.3° | 179.4° |
| C6 | C5 | C4 | C3 | 3.9° | 0.1° |
| C6 | C5 | C7 | N1 | 69.1° | 140.0° |
| C6 | C5 | C4 | H7 | 176.1° | 179.9° |
| C6 | C5 | C7 | H8 | 171.0° | 20.0° |
| C5 | C6 | C1 | H26 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C4 | H7 | 179.5° | 179.7° |
| C3 | C2 | C1 | H26 | 176.7° | 179.7° |
| O1 | C8 | N2 | C15 | 4.8° | 0.1° |
| O1 | C8 | N2 | C7 | 179.0° | 179.9° |
| O1 | C8 | C7 | C5 | 109.8° | 100.0° |
| O1 | C8 | C7 | N1 | 13.5° | 20.1° |
| O1 | C8 | C7 | H8 | 129.9° | 140.0° |
| O1 | C8 | N2 | H22 | 175.1° | 179.9° |
| N2 | C15 | C16 | H14 | 118.0° | 119.9° |
| N2 | C15 | C16 | OG | 174.4° | 180.0° |
| C15 | N2 | C8 | H22 | 180.0° | 180.0° |
| C15 | N2 | C8 | C7 | 174.2° | 180.0° |
| N2 | C15 | C16 | O4 | 23.9° | 0.1° |
| N2 | C15 | C9 | H13 | 151.6° | 61.1° |
| C15 | C16 | OG | CB | 155.0° | 180.0° |
| C15 | C16 | OG | O4 | 161.2° | 179.9° |
| C16 | C15 | N2 | C8 | 138.8° | 155.0° |
| C16 | C15 | C9 | H13 | 82.5° | 178.9° |
| C16 | C15 | N2 | H22 | 41.2° | 25.0° |
| OG | CB | CA | H15 | 120.3° | 120.0° |
| OG | CB | CA | H16 | 120.3° | 120.0° |
| CB | OG | C16 | O4 | 6.2° | 0.1° |
| OG | CB | CA | C | 164.0° | 175.0° |
| OG | CB | CA | N | 66.4° | 65.0° |
| OG | CB | H15 | H16 | 119.2° | 120.0° |
| OG | CB | CA | H17 | 50.8° | 55.0° |
| C16 | OG | CB | CA | 85.3° | 180.0° |
| OG | C16 | C15 | H14 | 56.4° | 60.1° |
| C16 | OG | CB | H15 | 154.5° | 60.0° |
| C16 | OG | CB | H16 | 35.0° | 60.0° |
| N2 | C8 | C7 | C5 | 71.2° | 79.9° |
| N2 | C8 | C7 | N1 | 165.5° | 160.0° |
| N2 | C8 | C7 | H8 | 49.1° | 40.1° |
| C8 | N2 | C15 | H14 | 21.2° | 35.0° |
| C8 | C7 | C5 | N1 | 121.1° | 120.0° |
| C8 | C7 | C5 | H8 | 119.0° | 120.0° |
| C8 | C7 | C5 | C4 | 131.8° | 79.5° |
| C8 | C7 | N1 | H8 | 115.9° | 119.9° |
| C7 | C8 | N2 | H22 | 5.8° | 0.0° |
| C8 | C7 | N1 | H23 | 180.0° | 60.0° |
| C8 | C7 | N1 | H24 | 60.0° | 63.9° |
| C7 | C5 | C4 | C3 | 179.8° | 179.4° |
| C5 | C7 | N1 | H8 | 120.7° | 120.0° |
| C7 | C5 | C6 | H6 | 0.0° | 0.1° |
| C7 | C5 | C4 | H7 | 0.2° | 0.6° |
| C5 | C7 | N1 | H23 | 56.5° | 60.0° |
| C5 | C7 | N1 | H24 | 63.5° | 176.1° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C4 | C5 | C7 | N1 | 107.2° | 40.6° |
| C5 | C4 | C3 | H4 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 176.3° | 179.5° |
| C4 | C5 | C7 | H8 | 12.7° | 160.6° |
| C4 | C3 | C2 | H5 | 176.8° | 180.0° |
| CB | CA | C | O | 62.8° | 100.0° |
| CB | CA | C | N | 128.5° | 120.0° |
| CB | CA | C | H17 | 113.1° | 120.0° |
| CB | CA | N | H17 | 116.5° | 120.0° |
| CA | CB | H15 | H16 | 119.2° | 120.0° |
| CB | CA | N | H | 180.0° | 176.1° |
| CB | CA | N | HN | 60.0° | 60.0° |
| CB | CA | C | OXT | 117.4° | 80.0° |
| O4 | C16 | C15 | H14 | 142.0° | 120.0° |
| C7 | N1 | H23 | H24 | 120.0° | 123.9° |
| O | C | CA | OXT | 179.8° | 180.0° |
| O | C | CA | N | 168.7° | 20.0° |
| O | C | CA | H17 | 50.3° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | N | H17 | 117.7° | 120.0° |
| C | CA | CB | H15 | 43.7° | 55.0° |
| C | CA | CB | H16 | 75.7° | 65.1° |
| C | CA | N | H | 54.2° | 63.9° |
| C | CA | N | HN | 65.8° | 60.0° |
| CA | C | OXT | HXT | 179.7° | 180.0° |
| N | CA | CB | H15 | 173.3° | 175.0° |
| N | CA | CB | H16 | 53.9° | 54.9° |
| CA | N | H | HN | 120.0° | 123.9° |
| N | CA | C | OXT | 11.1° | 160.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C2 | H5 | 3.2° | 0.3° |
| H4 | C3 | C4 | H7 | 0.5° | 0.0° |
| H5 | C2 | C1 | H26 | 3.3° | 0.2° |
| H6 | C6 | C1 | H26 | 0.2° | 0.1° |
| H8 | C7 | N1 | H23 | 64.1° | 180.0° |
| H8 | C7 | N1 | H24 | 175.9° | 56.1° |
| H13 | C9 | C15 | H14 | 33.4° | 58.8° |
| H13 | C9 | N3 | H9 | 16.2° | 105.3° |
| H14 | C15 | N2 | H22 | 158.8° | 145.0° |
| H15 | CB | CA | H17 | 69.5° | 65.0° |
| H16 | CB | CA | H17 | 171.1° | 175.0° |
| H17 | CA | N | H | 63.5° | 56.1° |
| H17 | CA | N | HN | 176.5° | 180.0° |
| H17 | CA | C | OXT | 129.4° | 40.0° |
