1YM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.46Å | 1.47Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | |
| C4 | O5 | doub | 1.22Å | 1.22Å | |
| C4 | N6 | sing | 1.35Å | 1.36Å | |
| N6 | C7 | sing | 1.39Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N12 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| S26 | C22 | sing | 1.76Å | 1.78Å | Aromatic |
| S26 | C25 | sing | 1.76Å | 1.80Å | Aromatic |
| C9 | C22 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | N23 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.48Å | |
| C25 | C24 | doub | 1.34Å | 1.37Å | Aromatic |
| O20 | C19 | doub | 1.22Å | 1.22Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| N23 | C24 | sing | 1.31Å | 1.31Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C19 | C15 | sing | 1.48Å | 1.49Å | |
| C19 | O21 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.32Å | Aromatic |
| F29 | C27 | sing | 1.40Å | 1.39Å | |
| C27 | F30 | sing | 1.40Å | 1.40Å | |
| C27 | F28 | sing | 1.40Å | 1.40Å | |
| C16 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| 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 | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| O21 | H13 | sing | 0.97Å | 0.95Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 104.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 110.7° | 109.4° |
| C1 | C2 | H5 | 110.7° | 109.5° |
| C2 | N3 | C4 | 123.2° | 120.0° |
| N3 | C2 | H4 | 110.7° | 109.5° |
| N3 | C2 | H5 | 110.7° | 109.5° |
| C2 | N3 | H11 | 118.4° | 120.1° |
| N3 | C4 | O5 | 120.0° | 120.0° |
| N3 | C4 | N6 | 116.7° | 120.0° |
| C4 | N3 | H11 | 118.4° | 120.0° |
| O5 | C4 | N6 | 123.3° | 120.0° |
| C4 | N6 | C7 | 128.3° | 120.0° |
| C4 | N6 | H6 | 115.8° | 120.0° |
| N6 | C7 | C8 | 123.6° | 119.5° |
| N6 | C7 | N12 | 115.6° | 119.5° |
| C7 | N6 | H6 | 115.9° | 120.0° |
| C8 | C7 | N12 | 120.7° | 121.0° |
| C7 | C8 | C9 | 116.7° | 119.1° |
| C7 | C8 | H7 | 121.6° | 120.5° |
| C7 | N12 | C11 | 124.6° | 122.1° |
| C8 | C9 | C22 | 117.2° | 120.9° |
| C8 | C9 | C10 | 120.4° | 118.1° |
| C9 | C8 | H7 | 121.6° | 120.5° |
| N12 | C11 | C10 | 119.4° | 120.8° |
| N12 | C11 | H8 | 120.3° | 119.6° |
| C22 | S26 | C25 | 95.6° | 89.8° |
| S26 | C22 | C9 | 126.9° | 125.5° |
| S26 | C22 | N23 | 103.5° | 109.1° |
| S26 | C25 | C24 | 101.0° | 108.2° |
| S26 | C25 | H14 | 129.5° | 125.9° |
| C22 | C9 | C10 | 122.3° | 120.9° |
| C9 | C22 | N23 | 129.4° | 125.5° |
| C9 | C10 | C11 | 118.1° | 118.9° |
| C9 | C10 | C13 | 125.0° | 120.5° |
| C11 | C10 | C13 | 116.8° | 120.6° |
| C10 | C11 | H8 | 120.3° | 119.6° |
| C22 | N23 | C24 | 119.4° | 117.0° |
| C10 | C13 | C14 | 119.2° | 120.4° |
| C10 | C13 | C18 | 121.6° | 120.5° |
| C25 | C24 | N23 | 120.4° | 115.9° |
| C25 | C24 | C27 | 120.2° | 122.1° |
| C24 | C25 | H14 | 129.5° | 125.9° |
| O20 | C19 | C15 | 123.3° | 120.0° |
| O20 | C19 | O21 | 117.8° | 120.0° |
| C13 | C14 | C15 | 117.7° | 118.2° |
| C14 | C13 | C18 | 119.1° | 119.1° |
| C13 | C14 | H9 | 121.2° | 121.0° |
| C14 | C15 | C19 | 122.2° | 120.5° |
| C14 | C15 | C16 | 118.8° | 119.0° |
| C15 | C14 | H9 | 121.1° | 120.9° |
| C13 | C18 | N17 | 121.5° | 120.9° |
| C13 | C18 | H12 | 119.3° | 119.5° |
| N23 | C24 | C27 | 119.4° | 122.0° |
| C24 | C27 | F29 | 108.1° | 109.5° |
| C24 | C27 | F30 | 107.2° | 109.5° |
| C24 | C27 | F28 | 113.3° | 109.5° |
| C15 | C19 | O21 | 118.9° | 120.0° |
| C19 | C15 | C16 | 119.1° | 120.5° |
| C19 | O21 | H13 | 109.5° | 117.0° |
| C15 | C16 | N17 | 122.0° | 120.9° |
| C15 | C16 | H10 | 119.0° | 119.5° |
| C18 | N17 | C16 | 120.9° | 122.0° |
| N17 | C18 | H12 | 119.2° | 119.5° |
| F29 | C27 | F30 | 108.2° | 109.5° |
| F29 | C27 | F28 | 107.5° | 109.4° |
| F30 | C27 | F28 | 112.2° | 109.4° |
| N17 | C16 | H10 | 119.0° | 119.6° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H4 | 119.2° | 119.9° |
| C1 | C2 | N3 | H5 | 119.2° | 120.0° |
| C1 | C2 | N3 | C4 | 155.0° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 122.3° | 120.0° |
| C1 | C2 | N3 | H11 | 25.0° | 0.0° |
| C2 | N3 | C4 | H11 | 180.0° | 180.0° |
| C2 | N3 | C4 | O5 | 1.7° | 0.0° |
| C2 | N3 | C4 | N6 | 178.4° | 180.0° |
| N3 | C2 | C1 | H1 | 180.0° | 60.0° |
| N3 | C2 | C1 | H2 | 60.0° | 180.0° |
| N3 | C2 | C1 | H3 | 60.0° | 59.9° |
| N3 | C2 | H4 | H5 | 122.3° | 120.1° |
| N3 | C4 | O5 | N6 | 179.9° | 180.0° |
| N3 | C4 | N6 | C7 | 178.9° | 175.1° |
| C4 | N3 | C2 | H4 | 85.8° | 60.1° |
| C4 | N3 | C2 | H5 | 35.8° | 60.0° |
| N3 | C4 | N6 | H6 | 1.1° | 4.8° |
| O5 | C4 | N6 | C7 | 1.2° | 4.9° |
| O5 | C4 | N6 | H6 | 178.8° | 175.1° |
| O5 | C4 | N3 | H11 | 178.3° | 180.0° |
| C4 | N6 | C7 | H6 | 180.0° | 180.0° |
| C4 | N6 | C7 | C8 | 10.0° | 176.9° |
| C4 | N6 | C7 | N12 | 168.5° | 3.3° |
| N6 | C4 | N3 | H11 | 1.6° | 0.0° |
| N6 | C7 | C8 | N12 | 178.4° | 179.7° |
| N6 | C7 | C8 | C9 | 179.9° | 180.0° |
| N6 | C7 | N12 | C11 | 179.6° | 179.8° |
| N6 | C7 | C8 | H7 | 0.0° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | N12 | C11 | 1.9° | 0.5° |
| C7 | C8 | C9 | C22 | 178.7° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C8 | C7 | N6 | H6 | 170.0° | 3.0° |
| N12 | C7 | C8 | C9 | 1.6° | 0.2° |
| C7 | N12 | C11 | C10 | 1.8° | 0.5° |
| N12 | C7 | N6 | H6 | 11.5° | 176.7° |
| N12 | C7 | C8 | H7 | 178.4° | 179.8° |
| C7 | N12 | C11 | H8 | 178.2° | 179.7° |
| C8 | C9 | C22 | S26 | 23.9° | 147.8° |
| C8 | C9 | C22 | C10 | 177.5° | 180.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.0° |
| C8 | C9 | C22 | N23 | 150.1° | 32.5° |
| C8 | C9 | C10 | C13 | 178.1° | 180.0° |
| N12 | C11 | C10 | C9 | 1.3° | 0.3° |
| N12 | C11 | C10 | H8 | 180.0° | 179.8° |
| N12 | C11 | C10 | C13 | 178.5° | 179.8° |
| S26 | C22 | C9 | N23 | 174.0° | 179.6° |
| S26 | C22 | C9 | C10 | 158.6° | 32.2° |
| C22 | S26 | C25 | C24 | 1.3° | 0.3° |
| S26 | C22 | N23 | C24 | 2.8° | 0.3° |
| C22 | S26 | C25 | H14 | 178.7° | 179.9° |
| C25 | S26 | C22 | C9 | 177.5° | 180.0° |
| C25 | S26 | C22 | N23 | 2.3° | 0.3° |
| S26 | C25 | C24 | H14 | 180.0° | 179.7° |
| S26 | C25 | C24 | N23 | 0.1° | 0.3° |
| S26 | C25 | C24 | C27 | 179.3° | 179.7° |
| C22 | C9 | C10 | C11 | 178.5° | 180.0° |
| C22 | C9 | C10 | C13 | 4.5° | 0.0° |
| C9 | C22 | N23 | C24 | 177.9° | 180.0° |
| C22 | C9 | C8 | H7 | 1.2° | 0.0° |
| C9 | C10 | C11 | C13 | 177.2° | 179.9° |
| C10 | C9 | C22 | N23 | 27.4° | 147.5° |
| C9 | C10 | C13 | C14 | 46.2° | 135.0° |
| C9 | C10 | C13 | C18 | 138.5° | 44.8° |
| C10 | C9 | C8 | H7 | 178.8° | 180.0° |
| C9 | C10 | C11 | H8 | 178.7° | 179.9° |
| C11 | C10 | C13 | C14 | 130.7° | 45.0° |
| C11 | C10 | C13 | C18 | 44.5° | 135.3° |
| C22 | N23 | C24 | C25 | 2.2° | 0.0° |
| C22 | N23 | C24 | C27 | 177.3° | 180.0° |
| C10 | C13 | C14 | C18 | 175.4° | 179.8° |
| C10 | C13 | C14 | C15 | 178.0° | 180.0° |
| C10 | C13 | C18 | N17 | 177.8° | 179.7° |
| C13 | C10 | C11 | H8 | 1.5° | 0.0° |
| C10 | C13 | C14 | H9 | 2.0° | 0.0° |
| C10 | C13 | C18 | H12 | 2.2° | 0.1° |
| C25 | C24 | N23 | C27 | 179.4° | 180.0° |
| C25 | C24 | C27 | F29 | 106.2° | 65.0° |
| C25 | C24 | C27 | F30 | 10.3° | 175.0° |
| C25 | C24 | C27 | F28 | 134.7° | 55.0° |
| O20 | C19 | C15 | C14 | 10.8° | 0.0° |
| O20 | C19 | C15 | O21 | 179.5° | 179.9° |
| O20 | C19 | C15 | C16 | 169.3° | 180.0° |
| O20 | C19 | O21 | H13 | 0.0° | 0.0° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | C19 | 178.6° | 180.0° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C14 | C13 | C18 | N17 | 2.5° | 0.6° |
| C14 | C13 | C18 | H12 | 177.5° | 179.7° |
| C15 | C14 | C13 | C18 | 2.7° | 0.3° |
| C14 | C15 | C19 | C16 | 179.9° | 180.0° |
| C14 | C15 | C19 | O21 | 169.7° | 180.0° |
| C14 | C15 | C16 | N17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H10 | 179.5° | 180.0° |
| C13 | C18 | N17 | H12 | 180.0° | 179.8° |
| C13 | C18 | N17 | C16 | 0.8° | 0.6° |
| C18 | C13 | C14 | H9 | 177.4° | 179.8° |
| N23 | C24 | C27 | F29 | 73.2° | 115.0° |
| N23 | C24 | C27 | F30 | 170.3° | 5.0° |
| N23 | C24 | C27 | F28 | 45.9° | 125.0° |
| N23 | C24 | C25 | H14 | 179.9° | 180.0° |
| C24 | C27 | F29 | F30 | 115.9° | 120.1° |
| C24 | C27 | F29 | F28 | 122.7° | 120.0° |
| C24 | C27 | F30 | F28 | 125.1° | 120.0° |
| C27 | C24 | C25 | H14 | 0.7° | 0.0° |
| C19 | C15 | C16 | N17 | 179.7° | 179.9° |
| C19 | C15 | C14 | H9 | 1.4° | 0.0° |
| C19 | C15 | C16 | H10 | 0.4° | 0.1° |
| C15 | C19 | O21 | H13 | 179.5° | 179.9° |
| O21 | C19 | C15 | C16 | 10.2° | 0.1° |
| C15 | C16 | N17 | C18 | 0.7° | 0.3° |
| C15 | C16 | N17 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | H9 | 178.8° | 179.9° |
| C18 | N17 | C16 | H10 | 179.3° | 179.7° |
| F29 | C27 | F30 | F28 | 118.5° | 120.0° |
| C16 | N17 | C18 | H12 | 179.2° | 179.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.8° | 180.0° |
| H1 | C1 | C2 | H5 | 60.8° | 60.0° |
| H2 | C1 | C2 | H4 | 59.2° | 60.1° |
| H2 | C1 | C2 | H5 | 179.2° | 60.0° |
| H3 | C1 | C2 | H4 | 179.2° | 60.0° |
| H3 | C1 | C2 | H5 | 59.2° | 180.0° |
| H4 | C2 | N3 | H11 | 94.2° | 119.9° |
| H5 | C2 | N3 | H11 | 144.2° | 120.0° |
