M4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C17 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C2 | C | doub | 1.41Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C3 | C14 | sing | 1.51Å | 1.51Å | |
| C3 | C1 | doub | 1.40Å | 1.46Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C | C1 | sing | 1.42Å | 1.49Å | Aromatic |
| C | N | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | C8 | sing | 1.41Å | 1.38Å | Aromatic |
| N | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.50Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.33Å | |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C9 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| N2 | H1 | sing | 1.01Å | 1.00Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C17 | C16 | 105.4° | 109.5° |
| C17 | N2 | H1 | 109.5° | 111.0° |
| C17 | N2 | H2 | 109.4° | 111.0° |
| N2 | C17 | H4 | 110.5° | 109.5° |
| N2 | C17 | H5 | 110.5° | 109.4° |
| C5 | C4 | C2 | 122.0° | 121.1° |
| C4 | C5 | C3 | 120.9° | 120.8° |
| C4 | C5 | H12 | 119.5° | 119.5° |
| C5 | C4 | H13 | 119.0° | 119.5° |
| C4 | C2 | C | 120.6° | 119.7° |
| C2 | C4 | H13 | 119.0° | 119.5° |
| C4 | C2 | H14 | 119.7° | 120.2° |
| C5 | C3 | C14 | 121.9° | 120.1° |
| C5 | C3 | C1 | 118.9° | 119.7° |
| C3 | C5 | H12 | 119.6° | 119.6° |
| C17 | C16 | C15 | 115.6° | 109.5° |
| C16 | C17 | H4 | 110.5° | 109.5° |
| C16 | C17 | H5 | 110.5° | 109.5° |
| C17 | C16 | H6 | 107.9° | 109.4° |
| C17 | C16 | H7 | 107.9° | 109.5° |
| C2 | C | C1 | 119.1° | 119.1° |
| C2 | C | N | 120.5° | 120.9° |
| C | C2 | H14 | 119.7° | 120.1° |
| C16 | C15 | C14 | 109.9° | 109.5° |
| C15 | C16 | H6 | 107.9° | 109.5° |
| C15 | C16 | H7 | 107.9° | 109.5° |
| C16 | C15 | H8 | 109.3° | 109.5° |
| C16 | C15 | H9 | 109.3° | 109.5° |
| C14 | C3 | C1 | 119.2° | 120.2° |
| C3 | C14 | C15 | 107.6° | 109.5° |
| C3 | C14 | H10 | 109.9° | 109.5° |
| C3 | C14 | H11 | 109.9° | 109.5° |
| C3 | C1 | C | 118.4° | 119.6° |
| C3 | C1 | C8 | 121.2° | 121.3° |
| C14 | C15 | H8 | 109.4° | 109.4° |
| C14 | C15 | H9 | 109.4° | 109.5° |
| C15 | C14 | H10 | 109.9° | 109.5° |
| C15 | C14 | H11 | 110.0° | 109.5° |
| C1 | C | N | 120.4° | 119.9° |
| C | C1 | C8 | 120.3° | 119.1° |
| C | N | C6 | 120.8° | 121.2° |
| C1 | C8 | C7 | 118.4° | 118.3° |
| C1 | C8 | H15 | 120.8° | 120.8° |
| N | C6 | C7 | 120.0° | 121.6° |
| N | C6 | N1 | 118.1° | 119.2° |
| C8 | C7 | C6 | 120.0° | 119.9° |
| C8 | C7 | C10 | 117.9° | 120.0° |
| C7 | C8 | H15 | 120.8° | 120.9° |
| C7 | C6 | N1 | 121.9° | 119.3° |
| C6 | C7 | C10 | 122.1° | 120.1° |
| C6 | N1 | H16 | 109.5° | 119.9° |
| C6 | N1 | H17 | 109.5° | 120.0° |
| C7 | C10 | C9 | 109.9° | 109.5° |
| C7 | C10 | H18 | 109.3° | 109.4° |
| C7 | C10 | H19 | 109.4° | 109.5° |
| C10 | C9 | C12 | 112.9° | 109.5° |
| C9 | C10 | H18 | 109.4° | 109.4° |
| C9 | C10 | H19 | 109.3° | 109.5° |
| C10 | C9 | H20 | 108.6° | 109.4° |
| C10 | C9 | H21 | 108.6° | 109.5° |
| C9 | C12 | C11 | 107.3° | 109.5° |
| C12 | C9 | H20 | 108.6° | 109.5° |
| C12 | C9 | H21 | 108.6° | 109.5° |
| C9 | C12 | H22 | 110.0° | 109.5° |
| C9 | C12 | H23 | 110.0° | 109.5° |
| C12 | C11 | C13 | 110.9° | 109.5° |
| C11 | C12 | H22 | 110.0° | 109.4° |
| C11 | C12 | H23 | 110.0° | 109.5° |
| C12 | C11 | H24 | 109.1° | 109.5° |
| C12 | C11 | H25 | 109.1° | 109.5° |
| C13 | C11 | H24 | 109.1° | 109.4° |
| C13 | C11 | H25 | 109.1° | 109.4° |
| C11 | C13 | H26 | 109.5° | 109.5° |
| C11 | C13 | H27 | 109.4° | 109.4° |
| C11 | C13 | H28 | 109.5° | 109.5° |
| H1 | N2 | H2 | 109.5° | 111.0° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H16 | N1 | H17 | 109.5° | 120.0° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.4° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H24 | C11 | H25 | 109.5° | 109.5° |
| H26 | C13 | H27 | 109.4° | 109.5° |
| H26 | C13 | H28 | 109.5° | 109.4° |
| H27 | C13 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C17 | C16 | H4 | 119.3° | 120.0° |
| N2 | C17 | C16 | H5 | 119.3° | 120.0° |
| N2 | C17 | C16 | C15 | 156.5° | 180.0° |
| C17 | N2 | H1 | H2 | 120.0° | 123.9° |
| N2 | C17 | H4 | H5 | 121.9° | 119.9° |
| N2 | C17 | C16 | H6 | 35.6° | 60.0° |
| N2 | C17 | C16 | H7 | 82.6° | 60.0° |
| C5 | C4 | C2 | H13 | 180.0° | 179.9° |
| C4 | C5 | C3 | H12 | 180.0° | 180.0° |
| C5 | C4 | C2 | C | 1.0° | 0.0° |
| C4 | C5 | C3 | C14 | 178.8° | 180.0° |
| C4 | C5 | C3 | C1 | 0.9° | 0.3° |
| C5 | C4 | C2 | H14 | 179.0° | 180.0° |
| C2 | C4 | C5 | C3 | 1.1° | 0.1° |
| C4 | C2 | C | H14 | 180.0° | 180.0° |
| C4 | C2 | C | C1 | 0.6° | 0.3° |
| C4 | C2 | C | N | 178.4° | 179.4° |
| C2 | C4 | C5 | H12 | 178.9° | 180.0° |
| C5 | C3 | C14 | C1 | 177.9° | 179.7° |
| C5 | C3 | C14 | C15 | 104.5° | 94.8° |
| C5 | C3 | C1 | C | 0.6° | 0.6° |
| C5 | C3 | C1 | C8 | 179.9° | 179.7° |
| C5 | C3 | C14 | H10 | 135.8° | 145.3° |
| C5 | C3 | C14 | H11 | 15.2° | 25.3° |
| C3 | C5 | C4 | H13 | 178.9° | 180.0° |
| C17 | C16 | C15 | H6 | 120.9° | 119.9° |
| C17 | C16 | C15 | H7 | 120.9° | 120.0° |
| C17 | C16 | C15 | C14 | 152.0° | 180.0° |
| C16 | C17 | N2 | H1 | 180.0° | 180.0° |
| C16 | C17 | N2 | H2 | 60.0° | 56.1° |
| C16 | C17 | H4 | H5 | 121.9° | 120.0° |
| C17 | C16 | H6 | H7 | 117.2° | 120.0° |
| C17 | C16 | C15 | H8 | 88.0° | 60.1° |
| C17 | C16 | C15 | H9 | 31.9° | 60.0° |
| C2 | C | C1 | C3 | 0.4° | 0.6° |
| C2 | C | C1 | N | 179.0° | 179.1° |
| C2 | C | C1 | C8 | 180.0° | 179.7° |
| C2 | C | N | C6 | 179.0° | 179.7° |
| C | C2 | C4 | H13 | 179.1° | 180.0° |
| C16 | C15 | C14 | C3 | 85.1° | 180.0° |
| C16 | C15 | C14 | H8 | 120.0° | 119.9° |
| C16 | C15 | C14 | H9 | 120.1° | 120.0° |
| C15 | C16 | C17 | H4 | 84.1° | 60.0° |
| C15 | C16 | C17 | H5 | 37.2° | 60.0° |
| C15 | C16 | H6 | H7 | 117.2° | 120.1° |
| C16 | C15 | H8 | H9 | 119.8° | 120.1° |
| C16 | C15 | C14 | H10 | 155.2° | 60.0° |
| C16 | C15 | C14 | H11 | 34.6° | 60.0° |
| C3 | C14 | C15 | H10 | 119.7° | 120.0° |
| C3 | C14 | C15 | H11 | 119.7° | 120.0° |
| C14 | C3 | C1 | C | 178.5° | 179.7° |
| C14 | C3 | C1 | C8 | 1.9° | 0.0° |
| C3 | C14 | C15 | H8 | 154.9° | 60.0° |
| C3 | C14 | C15 | H9 | 35.0° | 60.0° |
| C3 | C14 | H10 | H11 | 120.9° | 120.0° |
| C14 | C3 | C5 | H12 | 1.2° | 0.0° |
| C1 | C3 | C14 | C15 | 73.3° | 85.0° |
| C3 | C1 | C | C8 | 179.5° | 179.7° |
| C3 | C1 | C | N | 178.6° | 179.7° |
| C3 | C1 | C8 | C7 | 179.3° | 180.0° |
| C1 | C3 | C14 | H10 | 46.4° | 35.0° |
| C1 | C3 | C14 | H11 | 167.0° | 155.0° |
| C1 | C3 | C5 | H12 | 179.1° | 179.7° |
| C3 | C1 | C8 | H15 | 0.7° | 0.0° |
| C14 | C15 | C16 | H6 | 31.1° | 60.1° |
| C14 | C15 | C16 | H7 | 87.1° | 60.0° |
| C14 | C15 | H8 | H9 | 119.8° | 120.0° |
| C15 | C14 | H10 | H11 | 120.9° | 120.0° |
| C1 | C | N | C6 | 2.0° | 0.6° |
| C | C1 | C8 | C7 | 0.2° | 0.3° |
| C1 | C | C2 | H14 | 179.4° | 179.7° |
| C | C1 | C8 | H15 | 179.8° | 179.7° |
| N | C | C1 | C8 | 0.9° | 0.6° |
| C | N | C6 | C7 | 2.2° | 0.3° |
| C | N | C6 | N1 | 178.3° | 179.7° |
| N | C | C2 | H14 | 1.6° | 0.6° |
| C1 | C8 | C7 | H15 | 180.0° | 180.0° |
| C1 | C8 | C7 | C6 | 0.5° | 0.0° |
| C1 | C8 | C7 | C10 | 179.7° | 180.0° |
| N | C6 | C7 | C8 | 1.5° | 0.0° |
| N | C6 | C7 | N1 | 179.4° | 180.0° |
| N | C6 | C7 | C10 | 178.7° | 180.0° |
| N | C6 | N1 | H16 | 0.0° | 179.9° |
| N | C6 | N1 | H17 | 120.0° | 0.0° |
| C8 | C7 | C6 | C10 | 179.7° | 180.0° |
| C8 | C7 | C6 | N1 | 179.0° | 180.0° |
| C8 | C7 | C10 | C9 | 112.2° | 100.0° |
| C8 | C7 | C10 | H18 | 7.9° | 140.0° |
| C8 | C7 | C10 | H19 | 127.8° | 20.0° |
| C6 | C7 | C10 | C9 | 68.0° | 80.0° |
| C6 | C7 | C8 | H15 | 179.5° | 180.0° |
| C7 | C6 | N1 | H16 | 179.5° | 0.1° |
| C7 | C6 | N1 | H17 | 59.5° | 180.0° |
| C6 | C7 | C10 | H18 | 171.9° | 40.0° |
| C6 | C7 | C10 | H19 | 52.0° | 160.0° |
| N1 | C6 | C7 | C10 | 0.7° | 0.0° |
| C6 | N1 | H16 | H17 | 120.0° | 180.0° |
| C7 | C10 | C9 | H18 | 120.1° | 119.9° |
| C7 | C10 | C9 | H19 | 120.1° | 120.1° |
| C7 | C10 | C9 | C12 | 71.5° | 180.0° |
| C10 | C7 | C8 | H15 | 0.3° | 0.0° |
| C7 | C10 | H18 | H19 | 119.8° | 120.0° |
| C7 | C10 | C9 | H20 | 168.0° | 60.0° |
| C7 | C10 | C9 | H21 | 49.0° | 59.9° |
| C10 | C9 | C12 | H20 | 120.5° | 120.0° |
| C10 | C9 | C12 | H21 | 120.5° | 120.0° |
| C10 | C9 | C12 | C11 | 178.1° | 180.0° |
| C9 | C10 | H18 | H19 | 119.8° | 120.0° |
| C10 | C9 | H20 | H21 | 118.4° | 119.9° |
| C10 | C9 | C12 | H22 | 62.3° | 60.0° |
| C10 | C9 | C12 | H23 | 58.4° | 60.0° |
| C9 | C12 | C11 | H22 | 119.6° | 120.0° |
| C9 | C12 | C11 | H23 | 119.7° | 120.0° |
| C9 | C12 | C11 | C13 | 165.4° | 180.0° |
| C12 | C9 | C10 | H18 | 48.6° | 60.0° |
| C12 | C9 | C10 | H19 | 168.5° | 59.9° |
| C12 | C9 | H20 | H21 | 118.4° | 120.1° |
| C9 | C12 | H22 | H23 | 121.0° | 120.0° |
| C9 | C12 | C11 | H24 | 74.4° | 60.0° |
| C9 | C12 | C11 | H25 | 45.2° | 60.0° |
| C12 | C11 | C13 | H24 | 120.2° | 120.0° |
| C12 | C11 | C13 | H25 | 120.2° | 120.0° |
| C11 | C12 | C9 | H20 | 57.5° | 60.0° |
| C11 | C12 | C9 | H21 | 61.4° | 60.0° |
| C11 | C12 | H22 | H23 | 121.0° | 120.0° |
| C12 | C11 | H24 | H25 | 119.3° | 120.0° |
| C12 | C11 | C13 | H26 | 180.0° | 180.0° |
| C12 | C11 | C13 | H27 | 60.0° | 60.0° |
| C12 | C11 | C13 | H28 | 60.0° | 60.0° |
| C13 | C11 | C12 | H22 | 45.8° | 60.0° |
| C13 | C11 | C12 | H23 | 75.0° | 60.0° |
| C13 | C11 | H24 | H25 | 119.3° | 120.0° |
| C11 | C13 | H26 | H27 | 120.0° | 120.0° |
| C11 | C13 | H26 | H28 | 120.0° | 120.0° |
| C11 | C13 | H27 | H28 | 120.0° | 120.0° |
| H1 | N2 | C17 | H4 | 60.7° | 59.9° |
| H1 | N2 | C17 | H5 | 60.6° | 60.0° |
| H2 | N2 | C17 | H4 | 59.3° | 63.9° |
| H2 | N2 | C17 | H5 | 179.3° | 176.1° |
| H4 | C17 | C16 | H6 | 155.0° | 180.0° |
| H4 | C17 | C16 | H7 | 36.7° | 60.1° |
| H5 | C17 | C16 | H6 | 83.7° | 60.0° |
| H5 | C17 | C16 | H7 | 158.1° | 180.0° |
| H6 | C16 | C15 | H8 | 151.1° | 180.0° |
| H6 | C16 | C15 | H9 | 89.0° | 59.9° |
| H7 | C16 | C15 | H8 | 32.9° | 60.0° |
| H7 | C16 | C15 | H9 | 152.8° | 180.0° |
| H8 | C15 | C14 | H10 | 35.2° | 180.0° |
| H8 | C15 | C14 | H11 | 85.4° | 60.0° |
| H9 | C15 | C14 | H10 | 84.7° | 60.0° |
| H9 | C15 | C14 | H11 | 154.7° | 180.0° |
| H12 | C5 | C4 | H13 | 1.1° | 0.0° |
| H13 | C4 | C2 | H14 | 1.0° | 0.0° |
| H18 | C10 | C9 | H20 | 71.9° | 180.0° |
| H18 | C10 | C9 | H21 | 169.1° | 60.0° |
| H19 | C10 | C9 | H20 | 47.9° | 60.1° |
| H19 | C10 | C9 | H21 | 71.0° | 180.0° |
| H20 | C9 | C12 | H22 | 177.2° | 180.0° |
| H20 | C9 | C12 | H23 | 62.1° | 60.0° |
| H21 | C9 | C12 | H22 | 58.2° | 60.0° |
| H21 | C9 | C12 | H23 | 178.9° | 180.0° |
| H22 | C12 | C11 | H24 | 166.0° | 180.0° |
| H22 | C12 | C11 | H25 | 74.4° | 60.0° |
| H23 | C12 | C11 | H24 | 45.3° | 60.0° |
| H23 | C12 | C11 | H25 | 164.9° | 180.0° |
| H24 | C11 | C13 | H26 | 59.8° | 60.0° |
| H24 | C11 | C13 | H27 | 179.8° | 180.0° |
| H24 | C11 | C13 | H28 | 60.2° | 60.0° |
| H25 | C11 | C13 | H26 | 59.8° | 60.0° |
| H25 | C11 | C13 | H27 | 60.2° | 60.0° |
| H25 | C11 | C13 | H28 | 179.8° | 180.0° |
| H26 | C13 | H27 | H28 | 120.0° | 120.0° |
