MJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | doub | 1.21Å | 1.25Å | |
| C7 | O1 | sing | 1.34Å | 1.26Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.49Å | |
| C6 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | sing | 1.47Å | 1.47Å | |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C10 | N3 | sing | 1.47Å | 1.45Å | |
| N2 | C8 | sing | 1.47Å | 1.48Å | |
| N3 | C12 | sing | 1.39Å | 1.41Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C18 | doub | 1.30Å | 1.33Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.45Å | |
| C18 | N5 | sing | 1.38Å | 1.33Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.08Å | 1.08Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| N5 | H29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | O1 | 124.8° | 120.0° |
| O2 | C7 | C6 | 114.9° | 120.0° |
| O1 | C7 | C6 | 120.3° | 120.0° |
| C7 | O1 | H2 | 109.5° | 117.0° |
| C7 | C6 | N1 | 113.1° | 109.5° |
| C7 | C6 | H21 | 108.6° | 109.5° |
| C7 | C6 | H22 | 108.6° | 109.5° |
| C2 | C3 | N1 | 111.1° | 109.5° |
| C3 | C2 | C1 | 111.3° | 109.3° |
| C2 | C3 | H15 | 109.1° | 109.4° |
| C2 | C3 | H16 | 109.1° | 109.4° |
| C3 | C2 | H24 | 109.0° | 109.5° |
| C3 | C2 | H25 | 109.0° | 109.5° |
| C3 | N1 | C6 | 114.1° | 111.0° |
| C3 | N1 | C4 | 111.3° | 111.2° |
| N1 | C3 | H15 | 109.1° | 109.5° |
| N1 | C3 | H16 | 109.1° | 109.5° |
| C6 | N1 | C4 | 110.2° | 111.0° |
| N1 | C6 | H21 | 108.5° | 109.5° |
| N1 | C6 | H22 | 108.5° | 109.4° |
| C2 | C1 | N2 | 116.5° | 109.5° |
| C2 | C1 | C5 | 106.7° | 109.2° |
| C2 | C1 | H23 | 107.1° | 109.6° |
| C1 | C2 | H24 | 109.0° | 109.5° |
| C1 | C2 | H25 | 109.0° | 109.5° |
| N1 | C4 | C5 | 111.7° | 109.6° |
| N1 | C4 | H17 | 108.9° | 109.5° |
| N1 | C4 | H18 | 108.9° | 109.5° |
| C10 | C11 | N2 | 112.8° | 109.4° |
| C11 | C10 | N3 | 109.4° | 109.3° |
| C11 | C10 | H9 | 109.5° | 109.5° |
| C11 | C10 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 108.6° | 109.5° |
| C10 | C11 | H12 | 108.6° | 109.5° |
| C11 | N2 | C1 | 110.6° | 111.0° |
| C11 | N2 | C8 | 105.6° | 110.8° |
| N2 | C11 | H11 | 108.6° | 109.5° |
| N2 | C11 | H12 | 108.6° | 109.5° |
| N2 | C1 | C5 | 111.0° | 109.5° |
| C1 | N2 | C8 | 109.4° | 111.0° |
| N2 | C1 | H23 | 108.0° | 109.5° |
| C1 | C5 | C4 | 112.2° | 109.3° |
| C1 | C5 | H19 | 108.8° | 109.5° |
| C1 | C5 | H20 | 108.8° | 109.6° |
| C5 | C1 | H23 | 107.1° | 109.5° |
| C5 | C4 | H17 | 108.9° | 109.5° |
| C5 | C4 | H18 | 108.9° | 109.4° |
| C4 | C5 | H19 | 108.8° | 109.5° |
| C4 | C5 | H20 | 108.8° | 109.5° |
| C10 | N3 | C12 | 118.6° | 110.9° |
| C10 | N3 | C9 | 111.6° | 110.9° |
| N3 | C10 | H9 | 109.5° | 109.5° |
| N3 | C10 | H10 | 109.5° | 109.5° |
| N2 | C8 | C9 | 113.1° | 109.4° |
| N2 | C8 | H3 | 108.6° | 109.5° |
| N2 | C8 | H4 | 108.6° | 109.5° |
| C12 | N3 | C9 | 119.0° | 111.0° |
| N3 | C12 | C13 | 121.4° | 120.0° |
| N3 | C12 | C17 | 119.6° | 119.9° |
| N3 | C9 | C8 | 109.5° | 109.3° |
| N3 | C9 | H5 | 109.5° | 109.5° |
| N3 | C9 | H6 | 109.5° | 109.6° |
| C9 | C8 | H3 | 108.5° | 109.5° |
| C9 | C8 | H4 | 108.6° | 109.5° |
| C8 | C9 | H5 | 109.5° | 109.4° |
| C8 | C9 | H6 | 109.5° | 109.4° |
| C13 | C12 | C17 | 119.0° | 120.1° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C12 | C17 | C16 | 120.8° | 120.1° |
| C12 | C17 | H7 | 119.6° | 119.9° |
| C13 | C14 | C15 | 120.1° | 119.9° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| N4 | C18 | C15 | 121.4° | 120.0° |
| N4 | C18 | N5 | 120.2° | 120.0° |
| C18 | N4 | H27 | 112.0° | 120.0° |
| C17 | C16 | C15 | 119.3° | 119.9° |
| C16 | C17 | H7 | 119.6° | 120.0° |
| C17 | C16 | H26 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.3° | 119.9° |
| C14 | C15 | C18 | 118.3° | 120.1° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C16 | C15 | C18 | 121.4° | 120.0° |
| C15 | C16 | H26 | 120.4° | 120.1° |
| C15 | C18 | N5 | 118.5° | 120.0° |
| C18 | N5 | H28 | 120.0° | 120.0° |
| C18 | N5 | H29 | 120.0° | 120.0° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.6° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.4° | 109.4° |
| H17 | C4 | H18 | 109.5° | 109.5° |
| H19 | C5 | H20 | 109.5° | 109.5° |
| H21 | C6 | H22 | 109.5° | 109.5° |
| H24 | C2 | H25 | 109.5° | 109.5° |
| H28 | N5 | H29 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | O1 | C6 | 179.8° | 179.9° |
| O2 | C7 | C6 | N1 | 158.1° | 0.0° |
| O2 | C7 | O1 | H2 | 0.0° | 0.1° |
| O2 | C7 | C6 | H21 | 81.4° | 120.0° |
| O2 | C7 | C6 | H22 | 37.6° | 119.9° |
| O1 | C7 | C6 | N1 | 21.7° | 180.0° |
| O1 | C7 | C6 | H21 | 98.8° | 60.1° |
| O1 | C7 | C6 | H22 | 142.2° | 60.0° |
| C7 | C6 | N1 | C3 | 60.4° | 65.8° |
| C7 | C6 | N1 | H21 | 120.5° | 120.0° |
| C7 | C6 | N1 | H22 | 120.6° | 120.0° |
| C7 | C6 | N1 | C4 | 173.4° | 170.0° |
| C6 | C7 | O1 | H2 | 179.8° | 180.0° |
| C7 | C6 | H21 | H22 | 118.3° | 120.0° |
| C2 | C3 | N1 | H15 | 120.2° | 120.0° |
| C2 | C3 | N1 | H16 | 120.3° | 120.0° |
| C2 | C3 | N1 | C6 | 177.2° | 174.1° |
| C3 | C2 | C1 | H24 | 120.3° | 120.0° |
| C3 | C2 | C1 | H25 | 120.3° | 119.9° |
| C2 | C3 | N1 | C4 | 57.3° | 61.7° |
| C3 | C2 | C1 | N2 | 178.5° | 177.6° |
| C3 | C2 | C1 | C5 | 56.9° | 57.7° |
| C2 | C3 | H15 | H16 | 119.2° | 119.9° |
| C3 | C2 | C1 | H23 | 57.5° | 62.3° |
| C3 | C2 | H24 | H25 | 119.2° | 120.1° |
| C3 | N1 | C6 | C4 | 126.1° | 124.2° |
| N1 | C3 | C2 | C1 | 59.3° | 59.2° |
| C3 | N1 | C4 | C5 | 55.7° | 61.7° |
| N1 | C3 | H15 | H16 | 119.3° | 120.0° |
| C3 | N1 | C4 | H17 | 176.0° | 178.3° |
| C3 | N1 | C4 | H18 | 64.7° | 58.3° |
| C3 | N1 | C6 | H21 | 179.0° | 54.2° |
| C3 | N1 | C6 | H22 | 60.1° | 174.2° |
| N1 | C3 | C2 | H24 | 179.6° | 179.1° |
| N1 | C3 | C2 | H25 | 61.0° | 60.8° |
| C6 | N1 | C4 | C5 | 176.7° | 174.2° |
| C6 | N1 | C3 | H15 | 56.9° | 65.8° |
| C6 | N1 | C3 | H16 | 62.6° | 54.1° |
| C6 | N1 | C4 | H17 | 56.3° | 54.1° |
| C6 | N1 | C4 | H18 | 63.0° | 65.8° |
| N1 | C6 | H21 | H22 | 118.3° | 120.0° |
| C2 | C1 | N2 | C11 | 45.5° | 58.4° |
| C2 | C1 | N2 | C5 | 122.4° | 119.7° |
| C2 | C1 | N2 | H23 | 120.5° | 120.2° |
| C2 | C1 | C5 | H23 | 114.4° | 120.0° |
| C2 | C1 | C5 | C4 | 55.5° | 57.7° |
| C2 | C1 | N2 | C8 | 161.5° | 65.3° |
| C1 | C2 | C3 | H15 | 179.6° | 60.9° |
| C1 | C2 | C3 | H16 | 61.0° | 179.2° |
| C2 | C1 | C5 | H19 | 175.9° | 62.3° |
| C2 | C1 | C5 | H20 | 64.9° | 177.6° |
| C1 | C2 | H24 | H25 | 119.2° | 120.1° |
| N1 | C4 | C5 | C1 | 56.2° | 59.1° |
| N1 | C4 | C5 | H17 | 120.3° | 120.0° |
| N1 | C4 | C5 | H18 | 120.4° | 120.0° |
| C4 | N1 | C3 | H15 | 177.5° | 58.3° |
| C4 | N1 | C3 | H16 | 63.0° | 178.3° |
| N1 | C4 | H17 | H18 | 119.0° | 120.0° |
| N1 | C4 | C5 | H19 | 176.7° | 60.8° |
| N1 | C4 | C5 | H20 | 64.2° | 179.2° |
| C4 | N1 | C6 | H21 | 52.9° | 70.0° |
| C4 | N1 | C6 | H22 | 66.0° | 50.0° |
| C10 | C11 | N2 | H11 | 120.5° | 120.0° |
| C10 | C11 | N2 | H12 | 120.5° | 119.9° |
| C10 | C11 | N2 | C1 | 176.9° | 176.8° |
| C11 | C10 | N3 | H9 | 120.0° | 119.9° |
| C11 | C10 | N3 | H10 | 120.0° | 120.0° |
| C10 | C11 | N2 | C8 | 58.6° | 59.3° |
| C11 | C10 | N3 | C12 | 158.6° | 176.8° |
| C11 | C10 | N3 | C9 | 57.2° | 59.3° |
| C11 | C10 | H9 | H10 | 120.0° | 120.1° |
| C10 | C11 | H11 | H12 | 118.4° | 120.0° |
| C11 | N2 | C1 | C8 | 116.0° | 123.7° |
| C11 | N2 | C1 | C5 | 167.8° | 61.3° |
| N2 | C11 | C10 | N3 | 60.1° | 58.4° |
| C11 | N2 | C8 | C9 | 57.4° | 59.3° |
| C11 | N2 | C8 | H3 | 177.9° | 60.7° |
| C11 | N2 | C8 | H4 | 63.2° | 179.3° |
| N2 | C11 | C10 | H9 | 179.9° | 61.5° |
| N2 | C11 | C10 | H10 | 59.9° | 178.4° |
| N2 | C11 | H11 | H12 | 118.5° | 120.0° |
| C11 | N2 | C1 | H23 | 75.1° | 178.6° |
| N2 | C1 | C5 | H23 | 117.6° | 120.0° |
| N2 | C1 | C5 | C4 | 176.6° | 177.6° |
| C1 | N2 | C8 | C9 | 176.5° | 176.8° |
| C1 | N2 | C8 | H3 | 63.0° | 63.2° |
| C1 | N2 | C8 | H4 | 55.9° | 56.9° |
| C1 | N2 | C11 | H11 | 62.6° | 63.2° |
| C1 | N2 | C11 | H12 | 56.4° | 56.9° |
| N2 | C1 | C5 | H19 | 56.2° | 57.7° |
| N2 | C1 | C5 | H20 | 63.0° | 62.5° |
| N2 | C1 | C2 | H24 | 58.3° | 62.5° |
| N2 | C1 | C2 | H25 | 61.2° | 57.6° |
| C1 | C5 | C4 | H19 | 120.4° | 119.9° |
| C1 | C5 | C4 | H20 | 120.4° | 120.0° |
| C5 | C1 | N2 | C8 | 76.2° | 175.0° |
| C1 | C5 | C4 | H17 | 176.6° | 179.2° |
| C1 | C5 | C4 | H18 | 64.1° | 60.9° |
| C1 | C5 | H19 | H20 | 118.8° | 120.2° |
| C5 | C1 | C2 | H24 | 177.1° | 177.6° |
| C5 | C1 | C2 | H25 | 63.4° | 62.3° |
| C5 | C4 | H17 | H18 | 119.0° | 119.9° |
| C4 | C5 | H19 | H20 | 118.7° | 120.0° |
| C4 | C5 | C1 | H23 | 59.0° | 62.4° |
| C10 | N3 | C12 | C9 | 141.5° | 123.8° |
| C10 | N3 | C9 | C8 | 56.0° | 59.3° |
| C10 | N3 | C12 | C13 | 12.5° | 56.2° |
| C10 | N3 | C12 | C17 | 167.7° | 123.8° |
| C10 | N3 | C9 | H5 | 176.0° | 60.6° |
| C10 | N3 | C9 | H6 | 64.0° | 179.3° |
| N3 | C10 | H9 | H10 | 120.0° | 120.1° |
| N3 | C10 | C11 | H11 | 179.4° | 61.6° |
| N3 | C10 | C11 | H12 | 60.4° | 178.3° |
| N2 | C8 | C9 | N3 | 57.5° | 58.4° |
| N2 | C8 | C9 | H3 | 120.6° | 120.0° |
| N2 | C8 | C9 | H4 | 120.6° | 120.0° |
| N2 | C8 | H3 | H4 | 118.3° | 120.0° |
| N2 | C8 | C9 | H5 | 177.5° | 61.5° |
| N2 | C8 | C9 | H6 | 62.5° | 178.4° |
| C8 | N2 | C11 | H11 | 179.1° | 60.7° |
| C8 | N2 | C11 | H12 | 61.9° | 179.3° |
| C8 | N2 | C1 | H23 | 40.9° | 54.9° |
| C12 | N3 | C9 | C8 | 160.0° | 176.8° |
| N3 | C12 | C13 | C17 | 179.7° | 180.0° |
| N3 | C12 | C13 | C14 | 180.0° | 180.0° |
| N3 | C12 | C17 | C16 | 179.8° | 180.0° |
| C12 | N3 | C9 | H5 | 40.0° | 63.2° |
| C12 | N3 | C9 | H6 | 80.0° | 56.9° |
| N3 | C12 | C17 | H7 | 0.3° | 0.3° |
| C12 | N3 | C10 | H9 | 38.6° | 63.3° |
| C12 | N3 | C10 | H10 | 81.4° | 56.8° |
| N3 | C12 | C13 | H13 | 0.0° | 0.1° |
| N3 | C9 | C8 | H5 | 120.0° | 120.0° |
| N3 | C9 | C8 | H6 | 120.0° | 120.0° |
| C9 | N3 | C12 | C13 | 129.0° | 180.0° |
| C9 | N3 | C12 | C17 | 50.8° | 0.0° |
| N3 | C9 | C8 | H3 | 178.0° | 61.6° |
| N3 | C9 | C8 | H4 | 63.1° | 178.4° |
| N3 | C9 | H5 | H6 | 120.0° | 120.2° |
| C9 | N3 | C10 | H9 | 177.2° | 60.6° |
| C9 | N3 | C10 | H10 | 62.8° | 179.3° |
| C9 | C8 | H3 | H4 | 118.3° | 120.1° |
| C8 | C9 | H5 | H6 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | C17 | C16 | 0.0° | 0.1° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C12 | C17 | H7 | 180.0° | 179.7° |
| C12 | C13 | C14 | H14 | 179.6° | 179.9° |
| C17 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C17 | C16 | H7 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C17 | C12 | C13 | H13 | 179.7° | 179.9° |
| C12 | C17 | C16 | H26 | 179.8° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | C18 | 180.0° | 179.9° |
| N4 | C18 | C15 | C14 | 120.2° | 0.0° |
| N4 | C18 | C15 | C16 | 59.6° | 180.0° |
| N4 | C18 | C15 | N5 | 179.8° | 180.0° |
| N4 | C18 | N5 | H28 | 179.8° | 180.0° |
| N4 | C18 | N5 | H29 | 0.2° | 0.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H26 | 180.0° | 179.8° |
| C17 | C16 | C15 | C18 | 179.7° | 180.0° |
| C14 | C15 | C16 | C18 | 179.9° | 180.0° |
| C14 | C15 | C18 | N5 | 59.5° | 180.0° |
| C15 | C14 | C13 | H13 | 179.7° | 179.9° |
| C14 | C15 | C16 | H26 | 179.8° | 179.8° |
| C16 | C15 | C18 | N5 | 120.6° | 0.1° |
| C15 | C16 | C17 | H7 | 179.8° | 179.7° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C18 | C15 | C14 | H14 | 0.0° | 0.1° |
| C18 | C15 | C16 | H26 | 0.3° | 0.2° |
| C15 | C18 | N4 | H27 | 179.8° | 179.9° |
| C15 | C18 | N5 | H28 | 0.0° | 0.0° |
| C15 | C18 | N5 | H29 | 180.0° | 180.0° |
| N5 | C18 | N4 | H27 | 0.0° | 0.0° |
| C18 | N5 | H28 | H29 | 180.0° | 179.9° |
| H3 | C8 | C9 | H5 | 62.0° | 178.5° |
| H3 | C8 | C9 | H6 | 58.1° | 58.5° |
| H4 | C8 | C9 | H5 | 56.9° | 58.4° |
| H4 | C8 | C9 | H6 | 176.9° | 61.6° |
| H7 | C17 | C16 | H26 | 0.2° | 0.1° |
| H9 | C10 | C11 | H11 | 59.4° | 178.5° |
| H9 | C10 | C11 | H12 | 59.6° | 58.4° |
| H10 | C10 | C11 | H11 | 60.6° | 58.4° |
| H10 | C10 | C11 | H12 | 179.6° | 61.7° |
| H13 | C13 | C14 | H14 | 0.4° | 0.1° |
| H15 | C3 | C2 | H24 | 60.2° | 59.0° |
| H15 | C3 | C2 | H25 | 59.3° | 179.2° |
| H16 | C3 | C2 | H24 | 59.3° | 60.9° |
| H16 | C3 | C2 | H25 | 178.8° | 59.3° |
| H17 | C4 | C5 | H19 | 63.0° | 59.2° |
| H17 | C4 | C5 | H20 | 56.2° | 60.8° |
| H18 | C4 | C5 | H19 | 56.3° | 179.2° |
| H18 | C4 | C5 | H20 | 175.5° | 59.2° |
| H19 | C5 | C1 | H23 | 61.5° | 177.7° |
| H20 | C5 | C1 | H23 | 179.4° | 57.6° |
| H23 | C1 | C2 | H24 | 62.7° | 57.6° |
| H23 | C1 | C2 | H25 | 177.8° | 177.7° |
