5MT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C11 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | N6 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.32Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.51Å | |
| N6 | C7 | doub | 1.30Å | 1.33Å | Aromatic |
| N5 | C7 | sing | 1.36Å | 1.34Å | Aromatic |
| N5 | C14 | sing | 1.40Å | 1.33Å | |
| C20 | S1 | sing | 1.81Å | 1.78Å | |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| S1 | C18 | sing | 1.76Å | 1.75Å | |
| S1 | O2 | doub | 1.42Å | 1.50Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C6 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N4 | sing | 1.46Å | 1.49Å | |
| N4 | C2 | sing | 1.38Å | 1.34Å | |
| N2 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C5 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | N7 | trip | 1.14Å | 1.14Å | |
| N1 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.33Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | 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 | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C11 | C12 | 119.7° | 119.8° |
| F1 | C11 | C10 | 120.4° | 119.8° |
| C11 | C12 | C13 | 119.9° | 120.5° |
| C12 | C11 | C10 | 119.9° | 120.4° |
| C11 | C12 | H9 | 120.0° | 119.7° |
| C12 | C13 | C8 | 120.4° | 119.8° |
| C13 | C12 | H9 | 120.0° | 119.8° |
| C12 | C13 | H10 | 119.8° | 120.1° |
| C11 | C10 | C9 | 119.8° | 119.8° |
| C11 | C10 | H8 | 120.1° | 120.1° |
| C13 | C8 | C9 | 119.5° | 119.5° |
| C13 | C8 | N6 | 132.3° | 133.5° |
| C8 | C13 | H10 | 119.8° | 120.1° |
| C10 | C9 | C8 | 120.5° | 119.9° |
| C10 | C9 | N5 | 133.4° | 134.0° |
| C9 | C10 | H8 | 120.1° | 120.1° |
| C9 | C8 | N6 | 108.1° | 106.9° |
| C8 | C9 | N5 | 106.2° | 106.0° |
| C8 | N6 | C7 | 107.3° | 109.7° |
| C9 | N5 | C7 | 109.1° | 107.2° |
| C9 | N5 | C14 | 123.7° | 126.4° |
| O1 | S1 | C20 | 109.5° | 110.5° |
| O1 | S1 | C18 | 110.3° | 104.3° |
| O1 | S1 | O2 | 109.7° | 121.1° |
| N6 | C7 | N5 | 109.3° | 110.1° |
| N6 | C7 | C6 | 124.2° | 125.0° |
| C7 | N5 | C14 | 127.2° | 126.4° |
| N5 | C7 | C6 | 126.5° | 124.9° |
| N5 | C14 | C19 | 118.8° | 120.1° |
| N5 | C14 | C15 | 121.1° | 120.1° |
| C20 | S1 | C18 | 107.4° | 104.4° |
| C20 | S1 | O2 | 110.6° | 110.5° |
| S1 | C20 | H1 | 109.5° | 109.5° |
| S1 | C20 | H2 | 109.4° | 109.4° |
| S1 | C20 | H3 | 109.5° | 109.5° |
| C14 | C19 | C18 | 119.7° | 119.9° |
| C19 | C14 | C15 | 120.1° | 119.9° |
| C14 | C19 | H4 | 120.1° | 120.1° |
| C19 | C18 | S1 | 120.2° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.1° |
| C18 | C19 | H4 | 120.2° | 120.0° |
| C7 | C6 | C21 | 105.9° | 109.4° |
| C7 | C6 | N4 | 113.5° | 109.5° |
| C7 | C6 | H11 | 109.1° | 109.5° |
| C18 | S1 | O2 | 109.4° | 104.3° |
| S1 | C18 | C17 | 119.6° | 119.9° |
| C14 | C15 | C16 | 120.3° | 119.9° |
| C14 | C15 | H7 | 119.8° | 120.1° |
| C18 | C17 | C16 | 120.1° | 120.1° |
| C18 | C17 | H5 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | H6 | 120.2° | 120.0° |
| C16 | C15 | H7 | 119.9° | 120.0° |
| C21 | C6 | N4 | 109.1° | 109.5° |
| C21 | C6 | H11 | 109.3° | 109.5° |
| C6 | C21 | H12 | 109.5° | 109.5° |
| C6 | C21 | H13 | 109.4° | 109.5° |
| C6 | C21 | H14 | 109.5° | 109.5° |
| C16 | C17 | H5 | 120.0° | 119.9° |
| C17 | C16 | H6 | 120.2° | 119.9° |
| C6 | N4 | C2 | 123.8° | 120.0° |
| N4 | C6 | H11 | 109.8° | 109.5° |
| C6 | N4 | H15 | 105.8° | 120.0° |
| N4 | C2 | N2 | 119.3° | 120.6° |
| N4 | C2 | C3 | 123.3° | 120.6° |
| C2 | N4 | H15 | 105.8° | 120.0° |
| C2 | N2 | C1 | 121.6° | 121.1° |
| N2 | C2 | C3 | 117.4° | 118.7° |
| N2 | C1 | N1 | 122.7° | 122.4° |
| N2 | C1 | H16 | 118.6° | 118.8° |
| C2 | C3 | C5 | 122.7° | 121.0° |
| C2 | C3 | C4 | 119.1° | 118.0° |
| C1 | N1 | C4 | 119.1° | 121.1° |
| N1 | C1 | H16 | 118.6° | 118.8° |
| C5 | C3 | C4 | 118.2° | 121.0° |
| C3 | C5 | N7 | 179.4° | 180.0° |
| C3 | C4 | N1 | 120.0° | 118.8° |
| C3 | C4 | N3 | 120.6° | 120.6° |
| N1 | C4 | N3 | 119.4° | 120.6° |
| C4 | N3 | H17 | 109.5° | 120.0° |
| C4 | N3 | H18 | 109.5° | 120.0° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H1 | C20 | H3 | 109.4° | 109.5° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.4° |
| H12 | C21 | H14 | 109.4° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H17 | N3 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C11 | C12 | C10 | 179.8° | 180.0° |
| F1 | C11 | C12 | C13 | 179.8° | 180.0° |
| F1 | C11 | C10 | C9 | 179.8° | 180.0° |
| F1 | C11 | C10 | H8 | 0.2° | 0.0° |
| F1 | C11 | C12 | H9 | 0.2° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.5° | 0.1° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | C8 | H10 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.0° | 0.1° |
| C12 | C13 | C8 | N6 | 179.8° | 179.9° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C11 | C10 | C9 | N5 | 179.7° | 180.0° |
| C10 | C11 | C12 | H9 | 179.5° | 180.0° |
| C13 | C8 | C9 | C10 | 0.4° | 0.0° |
| C13 | C8 | C9 | N6 | 179.9° | 180.0° |
| C13 | C8 | C9 | N5 | 179.6° | 180.0° |
| C13 | C8 | N6 | C7 | 179.3° | 180.0° |
| C8 | C13 | C12 | H9 | 179.5° | 179.9° |
| C10 | C9 | C8 | N5 | 180.0° | 180.0° |
| C10 | C9 | C8 | N6 | 179.7° | 180.0° |
| C10 | C9 | N5 | C7 | 179.9° | 180.0° |
| C10 | C9 | N5 | C14 | 0.5° | 0.3° |
| C9 | C8 | N6 | C7 | 0.5° | 0.0° |
| C8 | C9 | N5 | C7 | 0.1° | 0.0° |
| C8 | C9 | N5 | C14 | 179.5° | 179.7° |
| C8 | C9 | C10 | H8 | 179.6° | 180.0° |
| C9 | C8 | C13 | H10 | 180.0° | 180.0° |
| N6 | C8 | C9 | N5 | 0.2° | 0.0° |
| C8 | N6 | C7 | N5 | 0.6° | 0.0° |
| C8 | N6 | C7 | C6 | 179.4° | 179.7° |
| N6 | C8 | C13 | H10 | 0.2° | 0.0° |
| C9 | N5 | C7 | N6 | 0.5° | 0.0° |
| C9 | N5 | C7 | C14 | 179.6° | 179.7° |
| C9 | N5 | C14 | C19 | 75.5° | 64.7° |
| C9 | N5 | C7 | C6 | 179.2° | 179.7° |
| C9 | N5 | C14 | C15 | 103.9° | 115.3° |
| N5 | C9 | C10 | H8 | 0.3° | 0.0° |
| O1 | S1 | C20 | C18 | 119.7° | 111.6° |
| O1 | S1 | C20 | O2 | 121.0° | 136.8° |
| O1 | S1 | C18 | C19 | 7.4° | 154.2° |
| O1 | S1 | C18 | O2 | 120.7° | 127.9° |
| O1 | S1 | C18 | C17 | 172.2° | 26.1° |
| O1 | S1 | C20 | H1 | 180.0° | 171.6° |
| O1 | S1 | C20 | H2 | 60.0° | 68.4° |
| O1 | S1 | C20 | H3 | 60.0° | 51.6° |
| N6 | C7 | N5 | C6 | 178.8° | 179.7° |
| N6 | C7 | N5 | C14 | 179.1° | 179.7° |
| N6 | C7 | C6 | C21 | 80.9° | 74.7° |
| N6 | C7 | C6 | N4 | 38.7° | 45.3° |
| N6 | C7 | C6 | H11 | 161.5° | 165.3° |
| C7 | N5 | C14 | C19 | 104.1° | 115.0° |
| C7 | N5 | C14 | C15 | 76.5° | 65.0° |
| N5 | C7 | C6 | C21 | 97.7° | 105.0° |
| N5 | C7 | C6 | N4 | 142.7° | 135.0° |
| N5 | C7 | C6 | H11 | 19.9° | 15.0° |
| N5 | C14 | C19 | C15 | 179.4° | 180.0° |
| N5 | C14 | C19 | C18 | 179.9° | 180.0° |
| C14 | N5 | C7 | C6 | 0.4° | 0.0° |
| N5 | C14 | C15 | C16 | 179.9° | 179.8° |
| N5 | C14 | C19 | H4 | 0.1° | 0.0° |
| N5 | C14 | C15 | H7 | 0.1° | 0.1° |
| C20 | S1 | C18 | C19 | 126.6° | 89.7° |
| C20 | S1 | C18 | O2 | 120.1° | 116.0° |
| C20 | S1 | C18 | C17 | 52.9° | 90.0° |
| S1 | C20 | H1 | H2 | 120.0° | 120.0° |
| S1 | C20 | H1 | H3 | 120.0° | 120.0° |
| S1 | C20 | H2 | H3 | 120.0° | 119.9° |
| C14 | C19 | C18 | H4 | 180.0° | 180.0° |
| C14 | C19 | C18 | S1 | 179.5° | 180.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.3° |
| C19 | C14 | C15 | C16 | 0.7° | 0.2° |
| C19 | C14 | C15 | H7 | 179.3° | 180.0° |
| C19 | C18 | S1 | C17 | 179.6° | 179.7° |
| C19 | C18 | S1 | O2 | 113.3° | 26.3° |
| C18 | C19 | C14 | C15 | 0.5° | 0.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.3° |
| C19 | C18 | C17 | H5 | 179.7° | 179.7° |
| C7 | C6 | C21 | N4 | 122.5° | 120.0° |
| C7 | C6 | C21 | H11 | 117.4° | 120.0° |
| C7 | C6 | N4 | H11 | 122.5° | 120.0° |
| C7 | C6 | N4 | C2 | 76.1° | 155.0° |
| C7 | C6 | C21 | H12 | 180.0° | 60.0° |
| C7 | C6 | C21 | H13 | 60.0° | 180.0° |
| C7 | C6 | C21 | H14 | 60.0° | 60.0° |
| C7 | C6 | N4 | H15 | 45.9° | 25.0° |
| S1 | C18 | C17 | C16 | 179.3° | 180.0° |
| C18 | S1 | C20 | H1 | 60.3° | 60.0° |
| C18 | S1 | C20 | H2 | 179.7° | 180.0° |
| C18 | S1 | C20 | H3 | 59.7° | 60.0° |
| S1 | C18 | C19 | H4 | 0.5° | 0.0° |
| S1 | C18 | C17 | H5 | 0.7° | 0.0° |
| O2 | S1 | C18 | C17 | 67.1° | 153.9° |
| O2 | S1 | C20 | H1 | 59.1° | 51.6° |
| O2 | S1 | C20 | H2 | 61.0° | 68.4° |
| O2 | S1 | C20 | H3 | 179.1° | 171.6° |
| C14 | C15 | C16 | H7 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.5° | 0.2° |
| C15 | C14 | C19 | H4 | 179.5° | 180.0° |
| C14 | C15 | C16 | H6 | 179.5° | 179.8° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H5 | 180.0° | 180.0° |
| C17 | C18 | C19 | H4 | 180.0° | 179.7° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C21 | C6 | N4 | H11 | 119.8° | 120.0° |
| C21 | C6 | N4 | C2 | 166.2° | 85.0° |
| C6 | C21 | H12 | H13 | 120.0° | 120.0° |
| C6 | C21 | H12 | H14 | 120.0° | 120.0° |
| C6 | C21 | H13 | H14 | 120.0° | 120.0° |
| C21 | C6 | N4 | H15 | 71.9° | 95.0° |
| C17 | C16 | C15 | H7 | 179.5° | 180.0° |
| C6 | N4 | C2 | H15 | 122.0° | 180.0° |
| C6 | N4 | C2 | N2 | 0.3° | 0.3° |
| C6 | N4 | C2 | C3 | 179.6° | 180.0° |
| N4 | C6 | C21 | H12 | 57.5° | 180.0° |
| N4 | C6 | C21 | H13 | 62.5° | 60.0° |
| N4 | C6 | C21 | H14 | 177.5° | 60.0° |
| N4 | C2 | N2 | C3 | 179.3° | 179.7° |
| N4 | C2 | N2 | C1 | 179.6° | 180.0° |
| N4 | C2 | C3 | C5 | 0.2° | 0.0° |
| N4 | C2 | C3 | C4 | 179.4° | 179.8° |
| C2 | N4 | C6 | H11 | 46.4° | 35.0° |
| C2 | N2 | C1 | N1 | 0.1° | 0.0° |
| N2 | C2 | C3 | C5 | 179.5° | 179.7° |
| N2 | C2 | C3 | C4 | 0.1° | 0.5° |
| N2 | C2 | N4 | H15 | 121.7° | 179.7° |
| C2 | N2 | C1 | H16 | 179.9° | 180.0° |
| C1 | N2 | C2 | C3 | 0.2° | 0.3° |
| N2 | C1 | N1 | H16 | 180.0° | 180.0° |
| N2 | C1 | N1 | C4 | 0.2° | 0.0° |
| C2 | C3 | C5 | C4 | 179.7° | 179.8° |
| C2 | C3 | C5 | N7 | 8.0° | 152.8° |
| C2 | C3 | C4 | N1 | 0.1° | 0.4° |
| C2 | C3 | C4 | N3 | 179.6° | 179.8° |
| C3 | C2 | N4 | H15 | 57.6° | 0.0° |
| C1 | N1 | C4 | C3 | 0.2° | 0.2° |
| C1 | N1 | C4 | N3 | 179.5° | 180.0° |
| C5 | C3 | C4 | N1 | 179.8° | 179.8° |
| C5 | C3 | C4 | N3 | 0.1° | 0.0° |
| C4 | C3 | C5 | N7 | 172.4° | 27.4° |
| C3 | C4 | N1 | N3 | 179.7° | 179.8° |
| C3 | C4 | N3 | H17 | 179.7° | 179.7° |
| C3 | C4 | N3 | H18 | 59.7° | 0.2° |
| C4 | N1 | C1 | H16 | 179.9° | 180.0° |
| N1 | C4 | N3 | H17 | 0.0° | 0.0° |
| N1 | C4 | N3 | H18 | 120.0° | 180.0° |
| C4 | N3 | H17 | H18 | 120.0° | 179.9° |
| H1 | C20 | H2 | H3 | 120.0° | 120.1° |
| H5 | C17 | C16 | H6 | 0.0° | 0.1° |
| H6 | C16 | C15 | H7 | 0.5° | 0.0° |
| H9 | C12 | C13 | H10 | 0.4° | 0.0° |
| H11 | C6 | C21 | H12 | 62.6° | 60.0° |
| H11 | C6 | C21 | H13 | 177.4° | 60.0° |
| H11 | C6 | C21 | H14 | 57.4° | 180.0° |
| H11 | C6 | N4 | H15 | 168.4° | 145.0° |
| H12 | C21 | H13 | H14 | 120.0° | 120.0° |
