M5D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N24 | C23 | trip | 1.14Å | 1.14Å | |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C23 | C2 | sing | 1.43Å | 1.43Å | |
| C16 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| C30 | N28 | sing | 1.46Å | 1.46Å | |
| N28 | N27 | sing | 1.40Å | 1.40Å | Aromatic |
| N28 | C29 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| N27 | C26 | doub | 1.31Å | 1.30Å | Aromatic |
| C29 | C25 | doub | 1.37Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C25 | C1 | sing | 1.48Å | 1.49Å | |
| N3 | C4 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | O15 | doub | 1.21Å | 1.22Å | |
| C14 | N11 | sing | 1.35Å | 1.37Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| N6 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N7 | sing | 1.39Å | 1.41Å | |
| C9 | N11 | sing | 1.47Å | 1.48Å | |
| C9 | C22 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N7 | C8 | sing | 1.47Å | 1.49Å | |
| N7 | C13 | sing | 1.47Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | C23 | C2 | 172.5° | 180.0° |
| C16 | C18 | C19 | 60.0° | 60.0° |
| C18 | C16 | C19 | 60.0° | 60.0° |
| C18 | C16 | C14 | 118.6° | 117.5° |
| C18 | C16 | H6 | 116.4° | 117.5° |
| C16 | C18 | H7 | 120.0° | 117.5° |
| C16 | C18 | H8 | 120.0° | 117.5° |
| C18 | C19 | C21 | 117.2° | 117.5° |
| C18 | C19 | C16 | 59.9° | 60.0° |
| C19 | C18 | H7 | 120.0° | 117.5° |
| C19 | C18 | H8 | 120.0° | 117.5° |
| C18 | C19 | H9 | 116.1° | 117.5° |
| C21 | C19 | C16 | 119.5° | 117.5° |
| C21 | C19 | H9 | 116.1° | 115.5° |
| C19 | C21 | H10 | 109.5° | 109.4° |
| C19 | C21 | H11 | 109.5° | 109.4° |
| C19 | C21 | H12 | 109.5° | 109.4° |
| C23 | C2 | N3 | 117.5° | 120.1° |
| C23 | C2 | C1 | 123.7° | 120.1° |
| C19 | C16 | C14 | 116.6° | 117.5° |
| C19 | C16 | H6 | 116.4° | 117.5° |
| C16 | C19 | H9 | 116.1° | 117.5° |
| C16 | C14 | O15 | 117.4° | 120.0° |
| C16 | C14 | N11 | 122.4° | 119.9° |
| C14 | C16 | H6 | 116.7° | 115.6° |
| C30 | N28 | N27 | 126.4° | 125.8° |
| C30 | N28 | C29 | 125.0° | 125.9° |
| N28 | C30 | H13 | 109.5° | 109.5° |
| N28 | C30 | H14 | 109.5° | 109.5° |
| N28 | C30 | H15 | 109.5° | 109.5° |
| N27 | N28 | C29 | 108.6° | 108.3° |
| N28 | N27 | C26 | 108.1° | 108.6° |
| N28 | C29 | C25 | 107.8° | 107.6° |
| N28 | C29 | H23 | 126.1° | 126.2° |
| N3 | C2 | C1 | 118.8° | 119.8° |
| C2 | N3 | C4 | 121.7° | 120.1° |
| C2 | C1 | C25 | 124.6° | 120.1° |
| C2 | C1 | N6 | 118.5° | 119.7° |
| N27 | C26 | C25 | 108.7° | 108.1° |
| N27 | C26 | H22 | 125.6° | 126.0° |
| C29 | C25 | C26 | 106.7° | 107.4° |
| C29 | C25 | C1 | 129.0° | 126.3° |
| C25 | C29 | H23 | 126.1° | 126.2° |
| C26 | C25 | C1 | 124.3° | 126.3° |
| C25 | C26 | H22 | 125.6° | 125.9° |
| C25 | C1 | N6 | 116.9° | 120.1° |
| N3 | C4 | C5 | 121.0° | 120.3° |
| N3 | C4 | H1 | 119.5° | 119.9° |
| C1 | N6 | C5 | 122.9° | 119.9° |
| O15 | C14 | N11 | 120.2° | 120.0° |
| C14 | N11 | C9 | 123.3° | 120.9° |
| C14 | N11 | C12 | 121.2° | 120.9° |
| C4 | C5 | N6 | 117.1° | 120.2° |
| C4 | C5 | N7 | 122.9° | 119.9° |
| C5 | C4 | H1 | 119.5° | 119.8° |
| N6 | C5 | N7 | 120.0° | 119.9° |
| C5 | N7 | C8 | 121.8° | 111.0° |
| C5 | N7 | C13 | 122.5° | 111.0° |
| N11 | C9 | C22 | 110.7° | 109.6° |
| N11 | C9 | C8 | 110.0° | 108.5° |
| C9 | N11 | C12 | 115.6° | 118.2° |
| N11 | C9 | H16 | 108.8° | 109.6° |
| C22 | C9 | C8 | 111.2° | 109.6° |
| C22 | C9 | H16 | 108.2° | 109.8° |
| C9 | C22 | H19 | 109.5° | 109.4° |
| C9 | C22 | H20 | 109.5° | 109.5° |
| C9 | C22 | H21 | 109.5° | 109.4° |
| C9 | C8 | N7 | 108.5° | 109.3° |
| C9 | C8 | H2 | 109.7° | 109.5° |
| C9 | C8 | H3 | 109.7° | 109.5° |
| C8 | C9 | H16 | 107.9° | 109.7° |
| N11 | C12 | C13 | 107.3° | 108.5° |
| N11 | C12 | H4 | 110.0° | 109.6° |
| N11 | C12 | H5 | 110.0° | 109.6° |
| C8 | N7 | C13 | 115.7° | 111.3° |
| N7 | C8 | H2 | 109.7° | 109.5° |
| N7 | C8 | H3 | 109.7° | 109.5° |
| N7 | C13 | C12 | 110.5° | 109.3° |
| N7 | C13 | H17 | 109.2° | 109.5° |
| N7 | C13 | H18 | 109.2° | 109.5° |
| C13 | C12 | H4 | 110.0° | 109.6° |
| C13 | C12 | H5 | 110.0° | 109.7° |
| C12 | C13 | H17 | 109.2° | 109.6° |
| C12 | C13 | H18 | 109.2° | 109.5° |
| H2 | C8 | H3 | 109.4° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.6° |
| H7 | C18 | H8 | 109.5° | 115.6° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C30 | H14 | 109.5° | 109.5° |
| H13 | C30 | H15 | 109.4° | 109.5° |
| H14 | C30 | H15 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.4° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | C23 | C2 | N3 | 2.4° | 142.8° |
| N24 | C23 | C2 | C1 | 177.9° | 37.2° |
| C16 | C18 | C19 | H7 | 109.5° | 107.5° |
| C16 | C18 | C19 | H8 | 109.5° | 107.5° |
| C18 | C16 | C19 | C21 | 106.3° | 107.5° |
| C18 | C16 | C19 | C14 | 109.3° | 107.5° |
| C18 | C16 | C19 | H6 | 106.7° | 107.5° |
| C18 | C16 | C14 | H6 | 147.3° | 145.7° |
| C18 | C16 | C14 | O15 | 15.8° | 68.6° |
| C18 | C16 | C14 | N11 | 163.6° | 111.4° |
| C16 | C18 | H7 | H8 | 144.7° | 145.7° |
| C16 | C18 | C19 | H9 | 106.4° | 107.5° |
| C18 | C19 | C21 | H9 | 143.6° | 145.7° |
| C19 | C18 | H7 | H8 | 144.7° | 145.7° |
| C18 | C19 | C21 | H10 | 180.0° | 128.6° |
| C18 | C19 | C21 | H11 | 60.0° | 111.4° |
| C18 | C19 | C21 | H12 | 60.0° | 8.6° |
| C21 | C19 | C16 | H9 | 147.3° | 145.0° |
| C21 | C19 | C16 | C14 | 144.5° | 145.0° |
| C21 | C19 | C16 | H6 | 0.4° | 0.0° |
| C21 | C19 | C18 | H7 | 140.5° | 145.0° |
| C21 | C19 | C18 | H8 | 0.6° | 0.0° |
| C19 | C21 | H10 | H11 | 120.0° | 120.0° |
| C19 | C21 | H10 | H12 | 120.0° | 120.0° |
| C19 | C21 | H11 | H12 | 120.0° | 120.0° |
| C23 | C2 | N3 | C1 | 179.7° | 180.0° |
| C23 | C2 | C1 | C25 | 0.4° | 0.2° |
| C23 | C2 | N3 | C4 | 179.9° | 179.9° |
| C23 | C2 | C1 | N6 | 179.4° | 180.0° |
| C19 | C16 | C14 | H6 | 143.9° | 145.7° |
| C19 | C16 | C14 | O15 | 84.6° | 0.0° |
| C19 | C16 | C14 | N11 | 94.9° | 180.0° |
| C16 | C19 | C21 | H10 | 110.8° | 60.0° |
| C16 | C19 | C21 | H11 | 129.2° | 180.0° |
| C16 | C19 | C21 | H12 | 9.2° | 60.0° |
| C16 | C14 | O15 | N11 | 179.5° | 180.0° |
| C16 | C14 | N11 | C9 | 1.3° | 175.1° |
| C16 | C14 | N11 | C12 | 179.9° | 4.9° |
| C14 | C16 | C18 | H7 | 3.6° | 0.0° |
| C14 | C16 | C18 | H8 | 144.6° | 145.1° |
| C14 | C16 | C19 | H9 | 2.8° | 0.0° |
| C30 | N28 | N27 | C29 | 179.2° | 179.8° |
| C30 | N28 | N27 | C26 | 179.6° | 180.0° |
| C30 | N28 | C29 | C25 | 179.8° | 179.8° |
| N28 | C30 | H13 | H14 | 120.0° | 120.0° |
| N28 | C30 | H13 | H15 | 120.0° | 120.1° |
| N28 | C30 | H14 | H15 | 120.0° | 120.0° |
| C30 | N28 | C29 | H23 | 0.2° | 0.1° |
| N27 | N28 | C29 | C25 | 0.6° | 0.3° |
| N28 | N27 | C26 | C25 | 0.1° | 0.1° |
| N27 | N28 | C30 | H13 | 0.0° | 90.1° |
| N27 | N28 | C30 | H14 | 120.0° | 149.9° |
| N27 | N28 | C30 | H15 | 120.0° | 30.0° |
| N28 | N27 | C26 | H22 | 179.9° | 180.0° |
| N27 | N28 | C29 | H23 | 179.4° | 179.8° |
| C29 | N28 | N27 | C26 | 0.3° | 0.2° |
| N28 | C29 | C25 | H23 | 180.0° | 179.9° |
| N28 | C29 | C25 | C26 | 0.6° | 0.4° |
| N28 | C29 | C25 | C1 | 178.9° | 179.9° |
| C29 | N28 | C30 | H13 | 179.1° | 89.7° |
| C29 | N28 | C30 | H14 | 60.9° | 30.3° |
| C29 | N28 | C30 | H15 | 59.1° | 150.2° |
| N3 | C2 | C1 | C25 | 179.3° | 179.7° |
| N3 | C2 | C1 | N6 | 0.3° | 0.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| C2 | N3 | C4 | H1 | 179.8° | 180.0° |
| C2 | C1 | C25 | C29 | 26.4° | 35.0° |
| C2 | C1 | C25 | C26 | 155.5° | 145.3° |
| C2 | C1 | C25 | N6 | 179.0° | 179.7° |
| C1 | C2 | N3 | C4 | 0.2° | 0.0° |
| C2 | C1 | N6 | C5 | 0.8° | 0.0° |
| N27 | C26 | C25 | C29 | 0.4° | 0.3° |
| N27 | C26 | C25 | H22 | 180.0° | 179.9° |
| N27 | C26 | C25 | C1 | 178.8° | 180.0° |
| C29 | C25 | C26 | C1 | 178.4° | 179.7° |
| C29 | C25 | C1 | N6 | 152.6° | 144.7° |
| C29 | C25 | C26 | H22 | 179.6° | 179.8° |
| C26 | C25 | C1 | N6 | 25.4° | 35.0° |
| C26 | C25 | C29 | H23 | 179.4° | 179.7° |
| C25 | C1 | N6 | C5 | 179.9° | 179.7° |
| C1 | C25 | C26 | H22 | 1.1° | 0.1° |
| C1 | C25 | C29 | H23 | 1.1° | 0.0° |
| N3 | C4 | C5 | H1 | 180.0° | 179.9° |
| N3 | C4 | C5 | N6 | 0.2° | 0.0° |
| N3 | C4 | C5 | N7 | 179.4° | 179.9° |
| C1 | N6 | C5 | C4 | 0.8° | 0.0° |
| C1 | N6 | C5 | N7 | 178.9° | 180.0° |
| O15 | C14 | N11 | C9 | 179.2° | 4.8° |
| O15 | C14 | N11 | C12 | 0.7° | 175.1° |
| O15 | C14 | C16 | H6 | 131.5° | 145.6° |
| C14 | N11 | C9 | C12 | 178.6° | 180.0° |
| C14 | N11 | C9 | C22 | 83.3° | 9.1° |
| C14 | N11 | C9 | C8 | 153.4° | 128.8° |
| C14 | N11 | C12 | C13 | 112.4° | 128.8° |
| C14 | N11 | C12 | H4 | 7.2° | 111.5° |
| C14 | N11 | C12 | H5 | 127.9° | 8.9° |
| N11 | C14 | C16 | H6 | 49.0° | 34.3° |
| C14 | N11 | C9 | H16 | 35.4° | 111.5° |
| C4 | C5 | N6 | N7 | 179.7° | 179.9° |
| C4 | C5 | N7 | C8 | 165.6° | 0.0° |
| C4 | C5 | N7 | C13 | 13.2° | 124.3° |
| N6 | C5 | N7 | C8 | 14.1° | 180.0° |
| N6 | C5 | N7 | C13 | 167.2° | 55.8° |
| N6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C5 | N7 | C8 | C9 | 116.8° | 172.8° |
| C5 | N7 | C8 | C13 | 178.8° | 124.1° |
| C5 | N7 | C13 | C12 | 157.7° | 172.8° |
| N7 | C5 | C4 | H1 | 0.6° | 0.0° |
| C5 | N7 | C8 | H2 | 123.4° | 52.8° |
| C5 | N7 | C8 | H3 | 3.1° | 67.3° |
| C5 | N7 | C13 | H17 | 82.2° | 52.8° |
| C5 | N7 | C13 | H18 | 37.5° | 67.3° |
| N11 | C9 | C22 | C8 | 122.6° | 119.0° |
| N11 | C9 | C22 | H16 | 119.1° | 120.5° |
| N11 | C9 | C8 | H16 | 118.5° | 119.7° |
| N11 | C9 | C8 | N7 | 36.3° | 53.9° |
| C9 | N11 | C12 | C13 | 66.2° | 51.2° |
| N11 | C9 | C8 | H2 | 83.6° | 173.8° |
| N11 | C9 | C8 | H3 | 156.2° | 66.2° |
| C9 | N11 | C12 | H4 | 174.1° | 68.5° |
| C9 | N11 | C12 | H5 | 53.4° | 171.1° |
| N11 | C9 | C22 | H19 | 180.0° | 66.4° |
| N11 | C9 | C22 | H20 | 60.0° | 173.6° |
| N11 | C9 | C22 | H21 | 60.0° | 53.6° |
| C22 | C9 | C8 | H16 | 118.5° | 120.6° |
| C22 | C9 | N11 | C12 | 98.1° | 170.9° |
| C22 | C9 | C8 | N7 | 159.3° | 173.5° |
| C22 | C9 | C8 | H2 | 39.5° | 66.5° |
| C22 | C9 | C8 | H3 | 80.8° | 53.5° |
| C9 | C22 | H19 | H20 | 120.0° | 120.0° |
| C9 | C22 | H19 | H21 | 120.0° | 119.9° |
| C9 | C22 | H20 | H21 | 120.0° | 120.0° |
| C8 | C9 | N11 | C12 | 25.2° | 51.2° |
| C9 | C8 | N7 | H2 | 119.9° | 119.9° |
| C9 | C8 | N7 | H3 | 119.9° | 120.0° |
| C9 | C8 | N7 | C13 | 62.1° | 63.1° |
| C9 | C8 | H2 | H3 | 120.4° | 120.0° |
| C8 | C9 | C22 | H19 | 57.4° | 174.6° |
| C8 | C9 | C22 | H20 | 62.6° | 54.6° |
| C8 | C9 | C22 | H21 | 177.4° | 65.4° |
| N11 | C12 | C13 | N7 | 39.8° | 53.8° |
| N11 | C12 | C13 | H4 | 119.7° | 119.7° |
| N11 | C12 | C13 | H5 | 119.7° | 119.8° |
| N11 | C12 | H4 | H5 | 121.0° | 120.4° |
| C12 | N11 | C9 | H16 | 143.2° | 68.6° |
| N11 | C12 | C13 | H17 | 159.9° | 173.8° |
| N11 | C12 | C13 | H18 | 80.4° | 66.1° |
| C8 | N7 | C13 | C12 | 21.2° | 63.1° |
| N7 | C8 | H2 | H3 | 120.4° | 120.1° |
| N7 | C8 | C9 | H16 | 82.2° | 65.9° |
| C8 | N7 | C13 | H17 | 99.0° | 176.9° |
| C8 | N7 | C13 | H18 | 141.3° | 56.8° |
| N7 | C13 | C12 | H17 | 120.2° | 120.0° |
| N7 | C13 | C12 | H18 | 120.1° | 119.9° |
| C13 | N7 | C8 | H2 | 57.8° | 176.9° |
| C13 | N7 | C8 | H3 | 178.0° | 56.8° |
| N7 | C13 | C12 | H4 | 159.4° | 65.9° |
| N7 | C13 | C12 | H5 | 79.9° | 173.7° |
| N7 | C13 | H17 | H18 | 119.5° | 120.0° |
| C13 | C12 | H4 | H5 | 121.0° | 120.5° |
| C12 | C13 | H17 | H18 | 119.5° | 120.1° |
| H2 | C8 | C9 | H16 | 157.9° | 54.1° |
| H3 | C8 | C9 | H16 | 37.7° | 174.1° |
| H4 | C12 | C13 | H17 | 80.4° | 54.1° |
| H4 | C12 | C13 | H18 | 39.3° | 174.2° |
| H5 | C12 | C13 | H17 | 40.3° | 66.4° |
| H5 | C12 | C13 | H18 | 159.9° | 53.7° |
| H6 | C16 | C18 | H7 | 143.9° | 145.1° |
| H6 | C16 | C18 | H8 | 2.8° | 0.0° |
| H6 | C16 | C19 | H9 | 146.9° | 145.0° |
| H7 | C18 | C19 | H9 | 3.0° | 0.0° |
| H8 | C18 | C19 | H9 | 144.1° | 145.0° |
| H9 | C19 | C21 | H10 | 36.5° | 85.7° |
| H9 | C19 | C21 | H11 | 83.5° | 34.3° |
| H9 | C19 | C21 | H12 | 156.4° | 154.3° |
| H10 | C21 | H11 | H12 | 120.0° | 120.1° |
| H13 | C30 | H14 | H15 | 119.9° | 120.0° |
| H16 | C9 | C22 | H19 | 60.9° | 54.0° |
| H16 | C9 | C22 | H20 | 179.1° | 65.9° |
| H16 | C9 | C22 | H21 | 59.1° | 174.0° |
| H19 | C22 | H20 | H21 | 120.0° | 120.0° |
