3X4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C24 | doub | 1.21Å | 1.31Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| O7 | C24 | sing | 1.34Å | 1.22Å | |
| C24 | C18 | sing | 1.51Å | 1.52Å | |
| O1 | C12 | doub | 1.21Å | 1.35Å | |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C13 | sing | 1.51Å | 1.54Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C13 | doub | 1.21Å | 1.23Å | |
| N3 | C18 | sing | 1.47Å | 1.45Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.48Å | 1.39Å | |
| C12 | N1 | sing | 1.35Å | 1.40Å | |
| C11 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.35Å | 1.33Å | |
| N | C3 | sing | 1.35Å | 1.33Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | O | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.56Å | |
| N1 | C4 | sing | 1.46Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.40Å | |
| C6 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.43Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| C5 | O2 | doub | 1.21Å | 1.35Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å | |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| N | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C24 | O7 | 124.1° | 120.0° |
| O6 | C24 | C18 | 113.2° | 120.0° |
| C2 | C1 | C | 110.2° | 109.5° |
| C2 | C1 | C13 | 109.2° | 109.5° |
| C2 | C1 | N | 109.7° | 109.4° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C | C1 | C13 | 108.3° | 109.5° |
| C | C1 | N | 108.5° | 109.4° |
| C1 | C | H24 | 109.5° | 109.4° |
| C1 | C | H25 | 109.4° | 109.5° |
| C1 | C | H26 | 109.5° | 109.5° |
| O7 | C24 | C18 | 122.7° | 120.0° |
| C24 | O7 | H14 | 109.5° | 116.9° |
| C24 | C18 | N3 | 110.1° | 109.4° |
| C24 | C18 | C17 | 111.2° | 109.5° |
| C24 | C18 | H15 | 108.0° | 109.5° |
| O1 | C12 | C11 | 130.8° | 125.7° |
| O1 | C12 | N1 | 120.2° | 125.7° |
| C9 | C10 | C11 | 119.8° | 119.8° |
| C10 | C9 | C8 | 121.1° | 120.4° |
| C10 | C9 | H8 | 119.4° | 119.8° |
| C9 | C10 | H9 | 120.1° | 120.1° |
| C10 | C11 | C12 | 132.7° | 134.3° |
| C10 | C11 | C6 | 118.5° | 119.8° |
| C11 | C10 | H9 | 120.1° | 120.2° |
| C13 | C1 | N | 110.9° | 109.5° |
| C1 | C13 | O3 | 120.1° | 120.0° |
| C1 | C13 | N2 | 117.6° | 120.0° |
| C1 | N | C3 | 124.9° | 120.1° |
| C1 | N | H27 | 117.5° | 120.0° |
| C9 | C8 | C7 | 119.4° | 120.5° |
| C9 | C8 | H7 | 120.3° | 119.8° |
| C8 | C9 | H8 | 119.4° | 119.7° |
| O3 | C13 | N2 | 122.3° | 120.0° |
| N3 | C18 | C17 | 110.8° | 109.5° |
| N3 | C18 | H15 | 108.8° | 109.5° |
| C18 | N3 | H16 | 109.5° | 111.0° |
| C18 | N3 | H17 | 109.4° | 111.0° |
| C18 | C17 | C16 | 115.7° | 109.5° |
| C17 | C18 | H15 | 107.9° | 109.5° |
| C18 | C17 | H19 | 107.9° | 109.4° |
| C18 | C17 | H20 | 107.9° | 109.5° |
| C11 | C12 | N1 | 109.1° | 108.6° |
| C12 | C11 | C6 | 108.8° | 105.9° |
| C12 | N1 | C4 | 128.8° | 124.5° |
| C12 | N1 | C5 | 106.6° | 111.1° |
| C11 | C6 | C7 | 121.9° | 119.8° |
| C11 | C6 | C5 | 106.7° | 105.9° |
| C13 | N2 | C14 | 122.6° | 120.0° |
| C13 | N2 | H23 | 118.7° | 120.0° |
| N | C3 | O | 123.9° | 119.9° |
| N | C3 | C4 | 118.6° | 120.0° |
| C3 | N | H27 | 117.6° | 120.0° |
| C8 | C7 | C6 | 119.3° | 119.7° |
| C8 | C7 | H6 | 120.3° | 120.1° |
| C7 | C8 | H7 | 120.3° | 119.7° |
| O | C3 | C4 | 117.5° | 120.0° |
| C3 | C4 | N1 | 114.6° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C3 | C4 | H5 | 108.2° | 109.5° |
| C4 | N1 | C5 | 124.5° | 124.5° |
| N1 | C4 | H4 | 108.1° | 109.4° |
| N1 | C4 | H5 | 108.2° | 109.4° |
| N1 | C5 | C6 | 108.8° | 108.5° |
| N1 | C5 | O2 | 121.1° | 125.7° |
| C7 | C6 | C5 | 131.5° | 134.3° |
| C6 | C7 | H6 | 120.3° | 120.2° |
| C6 | C5 | O2 | 130.1° | 125.7° |
| C17 | C16 | C15 | 116.3° | 109.5° |
| C16 | C17 | H19 | 107.9° | 109.5° |
| C16 | C17 | H20 | 107.9° | 109.5° |
| C17 | C16 | H21 | 107.7° | 109.4° |
| C17 | C16 | H22 | 107.7° | 109.5° |
| N2 | C14 | C15 | 111.7° | 109.5° |
| N2 | C14 | H12 | 108.9° | 109.5° |
| N2 | C14 | H13 | 108.9° | 109.5° |
| C14 | N2 | H23 | 118.7° | 120.0° |
| C14 | C15 | C16 | 117.9° | 109.5° |
| C14 | C15 | H10 | 107.3° | 109.5° |
| C14 | C15 | H11 | 107.3° | 109.4° |
| C15 | C14 | H12 | 108.9° | 109.4° |
| C15 | C14 | H13 | 108.9° | 109.4° |
| C16 | C15 | H10 | 107.3° | 109.5° |
| C16 | C15 | H11 | 107.3° | 109.5° |
| C15 | C16 | H21 | 107.8° | 109.4° |
| C15 | C16 | H22 | 107.8° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.4° | 109.5° |
| H16 | N3 | H17 | 109.5° | 110.9° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.4° | 109.5° |
| H24 | C | H25 | 109.5° | 109.5° |
| H24 | C | H26 | 109.4° | 109.5° |
| H25 | C | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C24 | O7 | C18 | 179.6° | 179.9° |
| O6 | C24 | C18 | N3 | 127.4° | 20.0° |
| O6 | C24 | C18 | C17 | 109.3° | 100.0° |
| O6 | C24 | O7 | H14 | 0.0° | 0.0° |
| O6 | C24 | C18 | H15 | 8.8° | 140.0° |
| C2 | C1 | C | C13 | 119.4° | 120.0° |
| C2 | C1 | C | N | 120.1° | 120.0° |
| C2 | C1 | C13 | N | 121.0° | 120.0° |
| C2 | C1 | C13 | O3 | 70.7° | 25.0° |
| C2 | C1 | C13 | N2 | 108.9° | 155.0° |
| C2 | C1 | N | C3 | 58.0° | 60.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C | H24 | 180.0° | 60.0° |
| C2 | C1 | C | H25 | 60.0° | 60.0° |
| C2 | C1 | C | H26 | 60.0° | 180.0° |
| C2 | C1 | N | H27 | 122.0° | 120.0° |
| C | C1 | C13 | N | 119.0° | 120.0° |
| C | C1 | C13 | O3 | 49.4° | 95.0° |
| C | C1 | C13 | N2 | 131.1° | 85.0° |
| C | C1 | N | C3 | 178.4° | 60.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | H2 | 60.0° | 60.0° |
| C | C1 | C2 | H3 | 60.0° | 60.0° |
| C1 | C | H24 | H25 | 120.0° | 120.0° |
| C1 | C | H24 | H26 | 120.0° | 120.0° |
| C1 | C | H25 | H26 | 120.0° | 120.0° |
| C | C1 | N | H27 | 1.6° | 120.0° |
| O7 | C24 | C18 | N3 | 52.2° | 160.0° |
| O7 | C24 | C18 | C17 | 71.0° | 80.1° |
| O7 | C24 | C18 | H15 | 170.8° | 40.0° |
| C24 | C18 | N3 | C17 | 123.4° | 120.0° |
| C24 | C18 | N3 | H15 | 118.1° | 120.0° |
| C24 | C18 | C17 | H15 | 118.2° | 120.0° |
| C24 | C18 | C17 | C16 | 156.1° | 175.0° |
| C18 | C24 | O7 | H14 | 179.6° | 180.0° |
| C24 | C18 | N3 | H16 | 180.0° | 176.1° |
| C24 | C18 | N3 | H17 | 60.0° | 60.0° |
| C24 | C18 | C17 | H19 | 83.0° | 55.0° |
| C24 | C18 | C17 | H20 | 35.2° | 64.9° |
| O1 | C12 | C11 | C10 | 0.9° | 0.0° |
| O1 | C12 | C11 | N1 | 179.6° | 179.8° |
| O1 | C12 | C11 | C6 | 179.4° | 180.0° |
| O1 | C12 | N1 | C4 | 2.6° | 0.2° |
| O1 | C12 | N1 | C5 | 179.4° | 179.8° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C11 | C12 | C6 | 179.7° | 179.9° |
| C10 | C11 | C12 | N1 | 179.5° | 179.8° |
| C10 | C11 | C6 | C7 | 0.0° | 0.1° |
| C10 | C11 | C6 | C5 | 179.7° | 180.0° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C1 | C13 | O3 | N2 | 179.6° | 180.0° |
| C13 | C1 | N | C3 | 62.8° | 180.0° |
| C1 | C13 | N2 | C14 | 175.5° | 180.0° |
| C13 | C1 | C2 | H1 | 61.2° | 60.0° |
| C13 | C1 | C2 | H2 | 178.8° | 180.0° |
| C13 | C1 | C2 | H3 | 58.8° | 60.0° |
| C1 | C13 | N2 | H23 | 4.5° | 0.0° |
| C13 | C1 | C | H24 | 60.6° | 60.0° |
| C13 | C1 | C | H25 | 59.4° | 180.0° |
| C13 | C1 | C | H26 | 179.4° | 60.0° |
| C13 | C1 | N | H27 | 117.3° | 0.0° |
| N | C1 | C13 | O3 | 168.3° | 145.0° |
| N | C1 | C13 | N2 | 12.1° | 35.0° |
| C1 | N | C3 | H27 | 180.0° | 180.0° |
| C1 | N | C3 | O | 2.1° | 0.0° |
| C1 | N | C3 | C4 | 179.1° | 180.0° |
| N | C1 | C2 | H1 | 60.6° | 60.0° |
| N | C1 | C2 | H2 | 59.5° | 60.0° |
| N | C1 | C2 | H3 | 179.4° | 180.0° |
| N | C1 | C | H24 | 59.8° | 179.9° |
| N | C1 | C | H25 | 179.9° | 60.0° |
| N | C1 | C | H26 | 60.1° | 60.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | H6 | 179.8° | 179.9° |
| C8 | C9 | C10 | H9 | 179.9° | 179.9° |
| O3 | C13 | N2 | C14 | 4.1° | 0.0° |
| O3 | C13 | N2 | H23 | 175.9° | 180.0° |
| N3 | C18 | C17 | H15 | 119.0° | 120.0° |
| N3 | C18 | C17 | C16 | 33.4° | 65.0° |
| C18 | N3 | H16 | H17 | 120.0° | 124.0° |
| N3 | C18 | C17 | H19 | 154.3° | 175.0° |
| N3 | C18 | C17 | H20 | 87.5° | 55.0° |
| C18 | C17 | C16 | H19 | 120.9° | 120.0° |
| C18 | C17 | C16 | H20 | 120.9° | 120.0° |
| C18 | C17 | C16 | C15 | 77.6° | 180.0° |
| C17 | C18 | N3 | H16 | 56.6° | 64.0° |
| C17 | C18 | N3 | H17 | 63.4° | 60.0° |
| C18 | C17 | H19 | H20 | 117.2° | 120.0° |
| C18 | C17 | C16 | H21 | 161.4° | 60.0° |
| C18 | C17 | C16 | H22 | 43.4° | 60.0° |
| C11 | C12 | N1 | C4 | 177.8° | 180.0° |
| C11 | C12 | N1 | C5 | 0.3° | 0.4° |
| C12 | C11 | C6 | C7 | 179.8° | 180.0° |
| C12 | C11 | C6 | C5 | 0.1° | 0.0° |
| C12 | C11 | C10 | H9 | 0.4° | 0.0° |
| N1 | C12 | C11 | C6 | 0.2° | 0.2° |
| C12 | N1 | C4 | C3 | 35.1° | 89.9° |
| C12 | N1 | C4 | C5 | 177.8° | 179.6° |
| C12 | N1 | C5 | C6 | 0.3° | 0.4° |
| C12 | N1 | C5 | O2 | 179.8° | 179.9° |
| C12 | N1 | C4 | H4 | 85.7° | 30.0° |
| C12 | N1 | C4 | H5 | 155.8° | 150.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.1° |
| C11 | C6 | C5 | N1 | 0.1° | 0.2° |
| C11 | C6 | C7 | C5 | 179.6° | 180.0° |
| C11 | C6 | C5 | O2 | 179.9° | 179.9° |
| C11 | C6 | C7 | H6 | 179.8° | 179.9° |
| C6 | C11 | C10 | H9 | 179.9° | 180.0° |
| C13 | N2 | C14 | H23 | 180.0° | 180.0° |
| C13 | N2 | C14 | C15 | 128.5° | 180.0° |
| C13 | N2 | C14 | H12 | 8.1° | 60.0° |
| C13 | N2 | C14 | H13 | 111.1° | 60.0° |
| N | C3 | O | C4 | 178.8° | 179.9° |
| N | C3 | C4 | N1 | 16.4° | 180.0° |
| N | C3 | C4 | H4 | 137.1° | 60.1° |
| N | C3 | C4 | H5 | 104.4° | 60.0° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C7 | C8 | C9 | H8 | 179.9° | 180.0° |
| O | C3 | C4 | N1 | 164.8° | 0.0° |
| O | C3 | C4 | H4 | 44.0° | 120.0° |
| O | C3 | C4 | H5 | 74.5° | 119.9° |
| O | C3 | N | H27 | 178.0° | 179.9° |
| C3 | C4 | N1 | H4 | 120.8° | 120.0° |
| C3 | C4 | N1 | H5 | 120.7° | 120.0° |
| C3 | C4 | N1 | C5 | 147.2° | 90.5° |
| C3 | C4 | H4 | H5 | 117.7° | 120.1° |
| C4 | C3 | N | H27 | 0.8° | 0.0° |
| C4 | N1 | C5 | C6 | 177.9° | 180.0° |
| C4 | N1 | C5 | O2 | 2.0° | 0.3° |
| N1 | C4 | H4 | H5 | 117.6° | 120.0° |
| N1 | C5 | C6 | C7 | 179.5° | 179.7° |
| N1 | C5 | C6 | O2 | 179.9° | 179.7° |
| C5 | N1 | C4 | H4 | 92.0° | 149.6° |
| C5 | N1 | C4 | H5 | 26.4° | 29.6° |
| C7 | C6 | C5 | O2 | 0.4° | 0.1° |
| C6 | C7 | C8 | H7 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 0.6° | 0.1° |
| C17 | C16 | C15 | C14 | 78.2° | 180.0° |
| C17 | C16 | C15 | H21 | 121.0° | 120.0° |
| C17 | C16 | C15 | H22 | 121.0° | 120.0° |
| C17 | C16 | C15 | H10 | 160.6° | 60.0° |
| C17 | C16 | C15 | H11 | 43.0° | 60.0° |
| C16 | C17 | C18 | H15 | 85.7° | 55.0° |
| C16 | C17 | H19 | H20 | 117.2° | 120.0° |
| C17 | C16 | H21 | H22 | 116.9° | 120.0° |
| N2 | C14 | C15 | H12 | 120.3° | 120.0° |
| N2 | C14 | C15 | H13 | 120.4° | 120.0° |
| N2 | C14 | C15 | C16 | 100.3° | 180.0° |
| N2 | C14 | C15 | H10 | 138.5° | 60.0° |
| N2 | C14 | C15 | H11 | 20.9° | 59.9° |
| N2 | C14 | H12 | H13 | 119.0° | 120.1° |
| C14 | C15 | C16 | H10 | 121.2° | 120.0° |
| C14 | C15 | C16 | H11 | 121.2° | 120.0° |
| C14 | C15 | H10 | H11 | 116.1° | 119.9° |
| C15 | C14 | H12 | H13 | 119.0° | 119.9° |
| C14 | C15 | C16 | H21 | 160.8° | 60.0° |
| C14 | C15 | C16 | H22 | 42.8° | 60.0° |
| C15 | C14 | N2 | H23 | 51.5° | 0.0° |
| C16 | C15 | H10 | H11 | 116.2° | 120.0° |
| C16 | C15 | C14 | H12 | 20.0° | 60.0° |
| C16 | C15 | C14 | H13 | 139.3° | 60.0° |
| C15 | C16 | C17 | H19 | 43.3° | 60.0° |
| C15 | C16 | C17 | H20 | 161.5° | 60.0° |
| C15 | C16 | H21 | H22 | 116.9° | 120.1° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.1° |
| H7 | C8 | C9 | H8 | 0.1° | 0.1° |
| H8 | C9 | C10 | H9 | 0.0° | 0.1° |
| H10 | C15 | C14 | H12 | 101.2° | 60.1° |
| H10 | C15 | C14 | H13 | 18.1° | 180.0° |
| H10 | C15 | C16 | H21 | 39.6° | 180.0° |
| H10 | C15 | C16 | H22 | 78.4° | 60.0° |
| H11 | C15 | C14 | H12 | 141.3° | 180.0° |
| H11 | C15 | C14 | H13 | 99.4° | 60.1° |
| H11 | C15 | C16 | H21 | 78.0° | 60.0° |
| H11 | C15 | C16 | H22 | 164.0° | 180.0° |
| H12 | C14 | N2 | H23 | 171.8° | 120.0° |
| H13 | C14 | N2 | H23 | 68.9° | 120.0° |
| H15 | C18 | N3 | H16 | 61.9° | 56.1° |
| H15 | C18 | N3 | H17 | 178.1° | 180.0° |
| H15 | C18 | C17 | H19 | 35.2° | 65.0° |
| H15 | C18 | C17 | H20 | 153.4° | 175.0° |
| H19 | C17 | C16 | H21 | 77.7° | 59.9° |
| H19 | C17 | C16 | H22 | 164.3° | 179.9° |
| H20 | C17 | C16 | H21 | 40.5° | 180.0° |
| H20 | C17 | C16 | H22 | 77.5° | 60.1° |
| H24 | C | H25 | H26 | 120.0° | 120.1° |
