1YP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | N1 | sing | 1.46Å | 1.44Å | |
| N1 | C3 | sing | 1.35Å | 1.37Å | |
| C3 | O1 | doub | 1.22Å | 1.22Å | |
| C3 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C4 | sing | 1.39Å | 1.41Å | |
| C4 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| S1 | C16 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C18 | sing | 1.76Å | 1.71Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C16 | sing | 1.48Å | 1.45Å | |
| C7 | C9 | sing | 1.48Å | 1.45Å | |
| C16 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C18 | C17 | doub | 1.34Å | 1.38Å | Aromatic |
| C13 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| N7 | C17 | sing | 1.31Å | 1.37Å | Aromatic |
| N4 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.47Å | |
| C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| F1 | C19 | sing | 1.40Å | 1.36Å | |
| C19 | F3 | sing | 1.40Å | 1.36Å | |
| C19 | F2 | sing | 1.40Å | 1.36Å | |
| C11 | C14 | sing | 1.48Å | 1.46Å | |
| C14 | O3 | sing | 1.35Å | 1.35Å | |
| C14 | N5 | doub | 1.30Å | 1.29Å | |
| O3 | C15 | sing | 1.34Å | 1.36Å | |
| N5 | N6 | sing | 1.40Å | 1.35Å | |
| C15 | N6 | sing | 1.35Å | 1.37Å | |
| C15 | O2 | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 109.8° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C2 | N1 | C3 | 122.1° | 120.0° |
| N1 | C2 | H4 | 109.4° | 109.5° |
| N1 | C2 | H5 | 109.4° | 109.5° |
| C2 | N1 | H11 | 118.9° | 120.1° |
| N1 | C3 | O1 | 124.3° | 120.0° |
| N1 | C3 | N2 | 109.8° | 120.0° |
| C3 | N1 | H11 | 119.0° | 120.0° |
| O1 | C3 | N2 | 125.9° | 120.0° |
| C3 | N2 | C4 | 127.6° | 120.0° |
| C3 | N2 | H12 | 116.2° | 120.0° |
| N2 | C4 | N3 | 114.8° | 119.5° |
| N2 | C4 | C5 | 122.4° | 119.5° |
| C4 | N2 | H12 | 116.2° | 120.0° |
| N3 | C4 | C5 | 122.7° | 121.0° |
| C4 | N3 | C8 | 116.0° | 122.1° |
| C4 | C5 | C6 | 119.8° | 119.1° |
| C4 | C5 | H13 | 120.1° | 120.5° |
| N3 | C8 | C7 | 126.2° | 120.8° |
| N3 | C8 | H7 | 116.9° | 119.6° |
| C5 | C6 | C7 | 118.5° | 118.1° |
| C5 | C6 | C16 | 119.6° | 120.9° |
| C6 | C5 | H13 | 120.1° | 120.4° |
| C16 | S1 | C18 | 89.6° | 89.8° |
| S1 | C16 | C6 | 120.1° | 125.5° |
| S1 | C16 | N7 | 114.7° | 109.0° |
| S1 | C18 | C17 | 109.9° | 108.2° |
| S1 | C18 | H14 | 125.0° | 125.9° |
| C8 | C7 | C6 | 116.8° | 118.9° |
| C8 | C7 | C9 | 117.4° | 120.5° |
| C7 | C8 | H7 | 116.9° | 119.6° |
| C7 | C6 | C16 | 121.9° | 121.0° |
| C6 | C7 | C9 | 125.8° | 120.5° |
| C6 | C16 | N7 | 125.2° | 125.5° |
| C7 | C9 | C13 | 119.9° | 120.5° |
| C7 | C9 | C10 | 123.0° | 120.5° |
| C16 | N7 | C17 | 110.9° | 117.1° |
| C18 | C17 | N7 | 114.9° | 115.9° |
| C18 | C17 | C19 | 126.5° | 122.1° |
| C17 | C18 | H14 | 125.0° | 125.9° |
| C9 | C13 | N4 | 126.8° | 121.0° |
| C13 | C9 | C10 | 117.1° | 119.0° |
| C9 | C13 | H10 | 116.6° | 119.5° |
| C13 | N4 | C12 | 114.4° | 122.0° |
| N4 | C13 | H10 | 116.6° | 119.5° |
| C9 | C10 | C11 | 117.5° | 118.2° |
| C9 | C10 | H8 | 121.3° | 120.9° |
| N7 | C17 | C19 | 118.6° | 122.1° |
| N4 | C12 | C11 | 123.6° | 120.8° |
| N4 | C12 | H9 | 118.2° | 119.6° |
| C17 | C19 | F1 | 111.7° | 109.5° |
| C17 | C19 | F3 | 110.6° | 109.5° |
| C17 | C19 | F2 | 112.6° | 109.5° |
| C10 | C11 | C12 | 120.6° | 119.0° |
| C10 | C11 | C14 | 121.0° | 120.5° |
| C11 | C10 | H8 | 121.2° | 120.9° |
| C12 | C11 | C14 | 118.4° | 120.5° |
| C11 | C12 | H9 | 118.2° | 119.6° |
| F1 | C19 | F3 | 107.0° | 109.4° |
| F1 | C19 | F2 | 108.1° | 109.4° |
| F3 | C19 | F2 | 106.7° | 109.5° |
| C11 | C14 | O3 | 112.8° | 125.5° |
| C11 | C14 | N5 | 129.3° | 125.5° |
| O3 | C14 | N5 | 117.9° | 109.1° |
| C14 | O3 | C15 | 102.0° | 108.9° |
| C14 | N5 | N6 | 101.7° | 107.7° |
| O3 | C15 | N6 | 107.2° | 107.4° |
| O3 | C15 | O2 | 125.1° | 126.3° |
| N5 | N6 | C15 | 111.2° | 106.9° |
| N5 | N6 | H6 | 124.4° | 126.5° |
| N6 | C15 | O2 | 127.8° | 126.3° |
| C15 | N6 | H6 | 124.4° | 126.6° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H4 | C2 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H4 | 120.1° | 120.0° |
| C1 | C2 | N1 | H5 | 120.0° | 120.0° |
| C1 | C2 | N1 | C3 | 143.6° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 119.8° | 120.0° |
| C1 | C2 | N1 | H11 | 36.4° | 0.0° |
| C2 | N1 | C3 | H11 | 180.0° | 180.0° |
| C2 | N1 | C3 | O1 | 11.4° | 0.0° |
| C2 | N1 | C3 | N2 | 168.4° | 180.0° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | H4 | H5 | 119.9° | 120.0° |
| N1 | C3 | O1 | N2 | 179.7° | 180.0° |
| N1 | C3 | N2 | C4 | 170.5° | 174.9° |
| C3 | N1 | C2 | H4 | 96.3° | 60.0° |
| C3 | N1 | C2 | H5 | 23.6° | 60.0° |
| N1 | C3 | N2 | H12 | 9.5° | 5.1° |
| O1 | C3 | N2 | C4 | 9.7° | 5.1° |
| O1 | C3 | N1 | H11 | 168.6° | 180.0° |
| O1 | C3 | N2 | H12 | 170.3° | 174.9° |
| C3 | N2 | C4 | H12 | 180.0° | 180.0° |
| C3 | N2 | C4 | N3 | 178.5° | 5.1° |
| C3 | N2 | C4 | C5 | 0.9° | 174.6° |
| N2 | C3 | N1 | H11 | 11.6° | 0.0° |
| N2 | C4 | N3 | C5 | 179.4° | 179.7° |
| N2 | C4 | N3 | C8 | 179.4° | 180.0° |
| N2 | C4 | C5 | C6 | 179.8° | 180.0° |
| N2 | C4 | C5 | H13 | 0.2° | 0.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | N3 | C8 | C7 | 1.0° | 0.0° |
| C4 | N3 | C8 | H7 | 179.0° | 180.0° |
| N3 | C4 | N2 | H12 | 1.5° | 174.9° |
| N3 | C4 | C5 | H13 | 179.5° | 179.7° |
| C5 | C4 | N3 | C8 | 1.2° | 0.3° |
| C4 | C5 | C6 | H13 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C4 | C5 | C6 | C16 | 179.3° | 179.9° |
| C5 | C4 | N2 | H12 | 179.1° | 5.4° |
| N3 | C8 | C7 | H7 | 180.0° | 179.9° |
| N3 | C8 | C7 | C6 | 0.1° | 0.3° |
| N3 | C8 | C7 | C9 | 177.0° | 180.0° |
| C5 | C6 | C16 | S1 | 30.3° | 171.9° |
| C5 | C6 | C7 | C8 | 0.9° | 0.3° |
| C5 | C6 | C7 | C16 | 180.0° | 179.9° |
| C5 | C6 | C7 | C9 | 175.9° | 180.0° |
| C5 | C6 | C16 | N7 | 150.0° | 8.5° |
| S1 | C16 | C6 | C7 | 149.7° | 8.1° |
| S1 | C16 | C6 | N7 | 179.7° | 179.6° |
| C16 | S1 | C18 | C17 | 0.4° | 0.3° |
| S1 | C16 | N7 | C17 | 0.4° | 0.3° |
| C16 | S1 | C18 | H14 | 179.6° | 179.9° |
| C18 | S1 | C16 | C6 | 179.3° | 180.0° |
| C18 | S1 | C16 | N7 | 0.4° | 0.3° |
| S1 | C18 | C17 | H14 | 180.0° | 179.8° |
| S1 | C18 | C17 | N7 | 0.3° | 0.2° |
| S1 | C18 | C17 | C19 | 179.5° | 179.8° |
| C8 | C7 | C6 | C9 | 176.8° | 179.7° |
| C8 | C7 | C6 | C16 | 179.1° | 179.7° |
| C8 | C7 | C9 | C13 | 128.0° | 119.7° |
| C8 | C7 | C9 | C10 | 48.6° | 60.5° |
| C7 | C6 | C16 | N7 | 30.0° | 171.6° |
| C6 | C7 | C9 | C13 | 48.8° | 60.6° |
| C6 | C7 | C9 | C10 | 134.6° | 119.2° |
| C6 | C7 | C8 | H7 | 179.9° | 179.7° |
| C7 | C6 | C5 | H13 | 179.3° | 180.0° |
| C16 | C6 | C7 | C9 | 4.1° | 0.0° |
| C6 | C16 | N7 | C17 | 179.3° | 180.0° |
| C16 | C6 | C5 | H13 | 0.7° | 0.1° |
| C7 | C9 | C13 | C10 | 176.8° | 179.8° |
| C7 | C9 | C13 | N4 | 178.5° | 179.7° |
| C7 | C9 | C10 | C11 | 177.4° | 180.0° |
| C9 | C7 | C8 | H7 | 3.0° | 0.0° |
| C7 | C9 | C10 | H8 | 2.6° | 0.1° |
| C7 | C9 | C13 | H10 | 1.5° | 0.0° |
| C16 | N7 | C17 | C18 | 0.1° | 0.0° |
| C16 | N7 | C17 | C19 | 179.3° | 180.0° |
| C18 | C17 | N7 | C19 | 179.3° | 180.0° |
| C18 | C17 | C19 | F1 | 1.2° | 55.0° |
| C18 | C17 | C19 | F3 | 117.8° | 175.0° |
| C18 | C17 | C19 | F2 | 123.0° | 65.0° |
| C9 | C13 | N4 | H10 | 180.0° | 179.8° |
| C9 | C13 | N4 | C12 | 1.5° | 0.6° |
| C13 | C9 | C10 | C11 | 0.7° | 0.2° |
| C13 | C9 | C10 | H8 | 179.3° | 179.8° |
| N4 | C13 | C9 | C10 | 1.7° | 0.5° |
| C13 | N4 | C12 | C11 | 0.3° | 0.4° |
| C13 | N4 | C12 | H9 | 179.7° | 179.8° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | C14 | 178.3° | 180.0° |
| C10 | C9 | C13 | H10 | 178.3° | 179.7° |
| N7 | C17 | C19 | F1 | 179.6° | 125.0° |
| N7 | C17 | C19 | F3 | 61.4° | 5.1° |
| N7 | C17 | C19 | F2 | 57.8° | 115.0° |
| N7 | C17 | C18 | H14 | 179.8° | 179.9° |
| N4 | C12 | C11 | C10 | 0.5° | 0.1° |
| N4 | C12 | C11 | H9 | 180.0° | 179.9° |
| N4 | C12 | C11 | C14 | 178.1° | 179.9° |
| C12 | N4 | C13 | H10 | 178.5° | 179.7° |
| C17 | C19 | F1 | F3 | 121.1° | 120.0° |
| C17 | C19 | F1 | F2 | 124.4° | 120.0° |
| C17 | C19 | F3 | F2 | 122.7° | 120.1° |
| C19 | C17 | C18 | H14 | 0.5° | 0.0° |
| C10 | C11 | C12 | C14 | 178.6° | 180.0° |
| C10 | C11 | C14 | O3 | 172.0° | 180.0° |
| C10 | C11 | C14 | N5 | 6.7° | 0.1° |
| C10 | C11 | C12 | H9 | 179.5° | 179.9° |
| C12 | C11 | C14 | O3 | 6.6° | 0.0° |
| C12 | C11 | C14 | N5 | 174.7° | 179.9° |
| C12 | C11 | C10 | H8 | 179.7° | 180.0° |
| F1 | C19 | F3 | F2 | 115.5° | 119.9° |
| C11 | C14 | O3 | N5 | 178.9° | 179.9° |
| C11 | C14 | O3 | C15 | 179.0° | 179.9° |
| C11 | C14 | N5 | N6 | 179.1° | 179.9° |
| C14 | C11 | C10 | H8 | 1.7° | 0.0° |
| C14 | C11 | C12 | H9 | 1.9° | 0.1° |
| O3 | C14 | N5 | N6 | 0.4° | 0.2° |
| C14 | O3 | C15 | N6 | 0.2° | 0.2° |
| C14 | O3 | C15 | O2 | 179.9° | 179.9° |
| N5 | C14 | O3 | C15 | 0.1° | 0.0° |
| C14 | N5 | N6 | C15 | 0.5° | 0.3° |
| C14 | N5 | N6 | H6 | 179.5° | 180.0° |
| O3 | C15 | N6 | N5 | 0.4° | 0.3° |
| O3 | C15 | N6 | O2 | 179.9° | 180.0° |
| O3 | C15 | N6 | H6 | 179.6° | 180.0° |
| N5 | N6 | C15 | H6 | 180.0° | 179.7° |
| N5 | N6 | C15 | O2 | 179.7° | 179.8° |
| O2 | C15 | N6 | H6 | 0.3° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.9° | 59.9° |
| H1 | C1 | C2 | H5 | 59.9° | 60.1° |
| H2 | C1 | C2 | H4 | 60.1° | 60.0° |
| H2 | C1 | C2 | H5 | 179.9° | 180.0° |
| H3 | C1 | C2 | H4 | 180.0° | 180.0° |
| H3 | C1 | C2 | H5 | 60.1° | 60.0° |
| H4 | C2 | N1 | H11 | 83.7° | 120.0° |
| H5 | C2 | N1 | H11 | 156.4° | 120.0° |
