J0E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C15 | sing | 1.36Å | 1.36Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | C1 | sing | 1.46Å | 1.49Å | Aromatic |
| N3 | N1 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.51Å | 1.47Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O | doub | 1.21Å | 1.22Å | |
| N | C | sing | 1.38Å | 1.36Å | |
| C1 | C | doub | 1.40Å | 1.48Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.47Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C18 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | C18 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | C16 | 120.1° | 119.9° |
| O1 | C15 | C14 | 119.8° | 119.9° |
| C15 | O1 | H22 | 109.5° | 114.0° |
| C16 | C15 | C14 | 120.0° | 120.2° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C15 | C16 | H10 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.1° |
| C15 | C14 | H9 | 119.9° | 119.9° |
| C16 | C17 | C12 | 120.0° | 119.9° |
| C17 | C16 | H10 | 120.1° | 119.9° |
| C16 | C17 | H11 | 120.0° | 120.1° |
| C14 | C13 | C12 | 119.9° | 119.9° |
| C14 | C13 | H8 | 120.1° | 120.0° |
| C13 | C14 | H9 | 120.0° | 120.0° |
| C17 | C12 | C13 | 120.1° | 119.9° |
| C17 | C12 | C11 | 120.1° | 120.0° |
| C12 | C17 | H11 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.1° |
| C12 | C13 | H8 | 120.1° | 120.1° |
| C12 | C11 | N3 | 125.8° | 126.3° |
| C12 | C11 | C1 | 127.5° | 126.3° |
| C9 | C8 | C7 | 119.8° | 109.5° |
| C9 | C8 | H6 | 106.8° | 109.5° |
| C9 | C8 | H7 | 106.8° | 109.4° |
| C8 | C9 | H19 | 109.5° | 109.5° |
| C8 | C9 | H20 | 109.5° | 109.5° |
| C8 | C9 | H21 | 109.5° | 109.5° |
| N3 | C11 | C1 | 106.7° | 107.4° |
| C11 | N3 | N1 | 108.9° | 109.9° |
| C11 | C1 | C | 136.8° | 135.0° |
| C11 | C1 | C2 | 105.9° | 106.4° |
| N3 | N1 | C3 | 113.8° | 125.2° |
| N3 | N1 | C2 | 112.8° | 109.5° |
| N2 | C10 | C3 | 105.6° | 108.8° |
| C10 | N2 | C6 | 115.3° | 118.7° |
| C10 | N2 | C7 | 122.5° | 120.6° |
| N2 | C10 | H15 | 110.4° | 109.6° |
| N2 | C10 | H16 | 110.4° | 109.6° |
| C10 | C3 | N1 | 108.6° | 109.5° |
| C10 | C3 | C4 | 109.5° | 109.3° |
| C10 | C3 | H1 | 109.6° | 109.3° |
| C3 | C10 | H15 | 110.4° | 109.5° |
| C3 | C10 | H16 | 110.4° | 109.6° |
| N2 | C6 | C5 | 104.7° | 108.8° |
| C6 | N2 | C7 | 122.3° | 120.7° |
| N2 | C6 | H4 | 110.7° | 109.5° |
| N2 | C6 | H5 | 110.6° | 109.6° |
| C6 | C5 | C4 | 110.6° | 109.3° |
| C6 | C5 | H2 | 109.2° | 109.5° |
| C6 | C5 | H3 | 109.2° | 109.4° |
| C5 | C6 | H4 | 110.6° | 109.6° |
| C5 | C6 | H5 | 110.7° | 109.6° |
| C8 | C7 | N2 | 116.7° | 120.0° |
| C8 | C7 | O | 120.4° | 120.0° |
| C7 | C8 | H6 | 106.8° | 109.5° |
| C7 | C8 | H7 | 106.8° | 109.5° |
| N2 | C7 | O | 122.9° | 120.0° |
| N | C | C1 | 121.3° | 120.8° |
| N | C | N5 | 121.0° | 120.8° |
| C | N | H13 | 109.5° | 120.0° |
| C | N | H14 | 109.5° | 120.0° |
| C | C1 | C2 | 117.2° | 118.5° |
| C1 | C | N5 | 117.7° | 118.4° |
| C1 | C2 | N1 | 105.6° | 106.8° |
| C1 | C2 | N4 | 118.8° | 118.6° |
| C3 | N1 | C2 | 133.3° | 125.3° |
| N1 | C3 | C4 | 109.3° | 109.5° |
| N1 | C3 | H1 | 110.2° | 109.7° |
| N1 | C2 | N4 | 135.6° | 134.5° |
| C3 | C4 | C5 | 110.9° | 109.7° |
| C4 | C3 | H1 | 109.6° | 109.5° |
| C3 | C4 | H17 | 109.1° | 109.5° |
| C3 | C4 | H18 | 109.1° | 109.5° |
| C4 | C5 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.2° | 109.6° |
| C5 | C4 | H17 | 109.1° | 109.2° |
| C5 | C4 | H18 | 109.1° | 109.6° |
| C | N5 | C18 | 121.8° | 121.1° |
| C2 | N4 | C18 | 120.7° | 120.7° |
| N5 | C18 | N4 | 123.8° | 122.6° |
| N5 | C18 | H12 | 118.1° | 118.7° |
| N4 | C18 | H12 | 118.1° | 118.7° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.7° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H13 | N | H14 | 109.4° | 120.0° |
| H15 | C10 | H16 | 109.4° | 109.7° |
| H17 | C4 | H18 | 109.4° | 109.4° |
| H19 | C9 | H20 | 109.5° | 109.4° |
| H19 | C9 | H21 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | C16 | C14 | 179.8° | 179.8° |
| O1 | C15 | C16 | C17 | 179.9° | 180.0° |
| O1 | C15 | C14 | C13 | 179.8° | 179.7° |
| O1 | C15 | C14 | H9 | 0.2° | 0.2° |
| O1 | C15 | C16 | H10 | 0.1° | 0.2° |
| C15 | C16 | C17 | H10 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | C12 | 0.3° | 0.5° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | H11 | 179.7° | 180.0° |
| C16 | C15 | O1 | H22 | 180.0° | 90.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.2° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H8 | 179.9° | 180.0° |
| C14 | C15 | C16 | H10 | 179.8° | 180.0° |
| C14 | C15 | O1 | H22 | 0.2° | 89.7° |
| C16 | C17 | C12 | H11 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.3° | 0.5° |
| C16 | C17 | C12 | C11 | 179.8° | 179.7° |
| C14 | C13 | C12 | C17 | 0.2° | 0.2° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.7° | 180.0° |
| C17 | C12 | C13 | C11 | 179.5° | 179.8° |
| C17 | C12 | C11 | N3 | 126.4° | 44.7° |
| C17 | C12 | C11 | C1 | 53.2° | 135.6° |
| C17 | C12 | C13 | H8 | 179.8° | 179.8° |
| C12 | C17 | C16 | H10 | 179.7° | 179.7° |
| C13 | C12 | C11 | N3 | 53.2° | 135.1° |
| C13 | C12 | C11 | C1 | 127.3° | 44.6° |
| C12 | C13 | C14 | H9 | 179.9° | 180.0° |
| C13 | C12 | C17 | H11 | 179.7° | 180.0° |
| C12 | C11 | N3 | C1 | 179.7° | 179.7° |
| C12 | C11 | N3 | N1 | 179.8° | 180.0° |
| C12 | C11 | C1 | C | 0.3° | 0.3° |
| C12 | C11 | C1 | C2 | 179.7° | 179.8° |
| C11 | C12 | C13 | H8 | 0.3° | 0.0° |
| C11 | C12 | C17 | H11 | 0.2° | 0.2° |
| C9 | C8 | C7 | H6 | 121.4° | 120.0° |
| C9 | C8 | C7 | H7 | 121.5° | 120.0° |
| C9 | C8 | C7 | N2 | 118.0° | 180.0° |
| C9 | C8 | C7 | O | 61.4° | 0.0° |
| C9 | C8 | H6 | H7 | 115.3° | 120.0° |
| C8 | C9 | H19 | H20 | 120.0° | 120.0° |
| C8 | C9 | H19 | H21 | 120.0° | 120.0° |
| C8 | C9 | H20 | H21 | 120.0° | 120.0° |
| N3 | C11 | C1 | C | 180.0° | 180.0° |
| N3 | C11 | C1 | C2 | 0.1° | 0.0° |
| C11 | N3 | N1 | C3 | 180.0° | 180.0° |
| C11 | N3 | N1 | C2 | 0.1° | 0.3° |
| C1 | C11 | N3 | N1 | 0.1° | 0.2° |
| C11 | C1 | C | N | 0.1° | 0.1° |
| C11 | C1 | C | C2 | 179.9° | 180.0° |
| C11 | C1 | C2 | N1 | 0.0° | 0.2° |
| C11 | C1 | C | N5 | 180.0° | 179.6° |
| C11 | C1 | C2 | N4 | 179.9° | 179.8° |
| N3 | N1 | C3 | C10 | 54.4° | 60.2° |
| N3 | N1 | C2 | C1 | 0.1° | 0.3° |
| N3 | N1 | C3 | C2 | 179.8° | 179.6° |
| N3 | N1 | C3 | C4 | 65.1° | 59.7° |
| N3 | N1 | C2 | N4 | 179.9° | 179.7° |
| N3 | N1 | C3 | H1 | 174.5° | 179.9° |
| N2 | C10 | C3 | H15 | 119.4° | 119.7° |
| N2 | C10 | C3 | H16 | 119.4° | 119.8° |
| C10 | N2 | C6 | C7 | 179.9° | 179.7° |
| C10 | N2 | C6 | C5 | 66.5° | 53.9° |
| C10 | N2 | C7 | C8 | 15.7° | 179.7° |
| C10 | N2 | C7 | O | 164.9° | 0.3° |
| N2 | C10 | C3 | N1 | 176.7° | 174.6° |
| N2 | C10 | C3 | C4 | 57.4° | 54.6° |
| N2 | C10 | C3 | H1 | 62.9° | 65.2° |
| C10 | N2 | C6 | H4 | 174.2° | 173.6° |
| C10 | N2 | C6 | H5 | 52.7° | 66.0° |
| N2 | C10 | H15 | H16 | 121.8° | 120.4° |
| C3 | C10 | N2 | C6 | 67.2° | 53.8° |
| C3 | C10 | N2 | C7 | 113.0° | 126.5° |
| C10 | C3 | N1 | C4 | 119.4° | 119.9° |
| C10 | C3 | N1 | H1 | 120.1° | 119.9° |
| C10 | C3 | N1 | C2 | 125.5° | 120.2° |
| C10 | C3 | C4 | H1 | 120.3° | 119.7° |
| C10 | C3 | C4 | C5 | 55.4° | 61.1° |
| C3 | C10 | H15 | H16 | 121.7° | 120.4° |
| C10 | C3 | C4 | H17 | 64.8° | 58.7° |
| C10 | C3 | C4 | H18 | 175.6° | 178.6° |
| N2 | C6 | C5 | H4 | 119.2° | 119.7° |
| N2 | C6 | C5 | H5 | 119.2° | 119.8° |
| C6 | N2 | C7 | C8 | 164.1° | 0.0° |
| C6 | N2 | C7 | O | 15.3° | 180.0° |
| N2 | C6 | C5 | C4 | 57.5° | 54.6° |
| N2 | C6 | C5 | H2 | 62.7° | 65.3° |
| N2 | C6 | C5 | H3 | 177.6° | 174.6° |
| N2 | C6 | H4 | H5 | 122.2° | 120.3° |
| C6 | N2 | C10 | H15 | 52.3° | 65.9° |
| C6 | N2 | C10 | H16 | 173.5° | 173.6° |
| C5 | C6 | N2 | C7 | 113.6° | 126.4° |
| C6 | C5 | C4 | C3 | 56.0° | 61.1° |
| C6 | C5 | C4 | H2 | 120.2° | 119.9° |
| C6 | C5 | C4 | H3 | 120.2° | 119.9° |
| C6 | C5 | H2 | H3 | 119.4° | 120.0° |
| C5 | C6 | H4 | H5 | 122.2° | 120.4° |
| C6 | C5 | C4 | H17 | 64.2° | 58.8° |
| C6 | C5 | C4 | H18 | 176.2° | 178.7° |
| C8 | C7 | N2 | O | 179.4° | 180.0° |
| C7 | C8 | H6 | H7 | 115.3° | 120.0° |
| C7 | C8 | C9 | H19 | 180.0° | 60.0° |
| C7 | C8 | C9 | H20 | 60.0° | 60.0° |
| C7 | C8 | C9 | H21 | 60.0° | 180.0° |
| C7 | N2 | C6 | H4 | 5.6° | 6.7° |
| C7 | N2 | C6 | H5 | 127.2° | 113.7° |
| N2 | C7 | C8 | H6 | 3.5° | 60.0° |
| N2 | C7 | C8 | H7 | 120.6° | 60.0° |
| C7 | N2 | C10 | H15 | 127.6° | 113.8° |
| C7 | N2 | C10 | H16 | 6.4° | 6.6° |
| O | C7 | C8 | H6 | 177.1° | 120.1° |
| O | C7 | C8 | H7 | 60.0° | 119.9° |
| N | C | C1 | N5 | 179.9° | 179.6° |
| N | C | C1 | C2 | 179.9° | 180.0° |
| N | C | N5 | C18 | 180.0° | 180.0° |
| C | N | H13 | H14 | 120.0° | 180.0° |
| C | C1 | C2 | N1 | 180.0° | 179.8° |
| C | C1 | C2 | N4 | 0.1° | 0.2° |
| C1 | C | N5 | C18 | 0.1° | 0.4° |
| C1 | C | N | H13 | 179.9° | 163.7° |
| C1 | C | N | H14 | 60.1° | 16.3° |
| C1 | C2 | N1 | C3 | 179.9° | 180.0° |
| C1 | C2 | N1 | N4 | 179.9° | 180.0° |
| C2 | C1 | C | N5 | 0.0° | 0.4° |
| C1 | C2 | N4 | C18 | 0.1° | 0.0° |
| N1 | C3 | C4 | H1 | 120.8° | 120.3° |
| N1 | C3 | C4 | C5 | 174.3° | 178.9° |
| C3 | N1 | C2 | N4 | 0.2° | 0.0° |
| N1 | C3 | C10 | H15 | 57.3° | 54.9° |
| N1 | C3 | C10 | H16 | 63.9° | 65.6° |
| N1 | C3 | C4 | H17 | 54.0° | 61.3° |
| N1 | C3 | C4 | H18 | 65.5° | 58.6° |
| C2 | N1 | C3 | C4 | 115.1° | 120.0° |
| N1 | C2 | N4 | C18 | 180.0° | 180.0° |
| C2 | N1 | C3 | H1 | 5.4° | 0.2° |
| C3 | C4 | C5 | H17 | 120.2° | 120.0° |
| C3 | C4 | C5 | H18 | 120.2° | 120.2° |
| C3 | C4 | C5 | H2 | 64.2° | 58.8° |
| C3 | C4 | C5 | H3 | 176.2° | 178.9° |
| C4 | C3 | C10 | H15 | 62.0° | 65.1° |
| C4 | C3 | C10 | H16 | 176.8° | 174.4° |
| C3 | C4 | H17 | H18 | 119.4° | 120.0° |
| C5 | C4 | C3 | H1 | 64.9° | 58.6° |
| C4 | C5 | H2 | H3 | 119.5° | 120.2° |
| C4 | C5 | C6 | H4 | 176.7° | 174.3° |
| C4 | C5 | C6 | H5 | 61.7° | 65.3° |
| C5 | C4 | H17 | H18 | 119.3° | 120.0° |
| C | N5 | C18 | N4 | 0.1° | 0.2° |
| C | N5 | C18 | H12 | 179.9° | 179.8° |
| N5 | C | N | H13 | 0.0° | 15.8° |
| N5 | C | N | H14 | 120.0° | 164.2° |
| C2 | N4 | C18 | N5 | 0.0° | 0.0° |
| C2 | N4 | C18 | H12 | 180.0° | 180.0° |
| N5 | C18 | N4 | H12 | 180.0° | 180.0° |
| H1 | C3 | C10 | H15 | 177.7° | 175.0° |
| H1 | C3 | C10 | H16 | 56.5° | 54.6° |
| H1 | C3 | C4 | H17 | 174.9° | 178.4° |
| H1 | C3 | C4 | H18 | 55.3° | 61.7° |
| H2 | C5 | C6 | H4 | 56.5° | 54.4° |
| H2 | C5 | C6 | H5 | 178.1° | 174.9° |
| H2 | C5 | C4 | H17 | 175.6° | 178.7° |
| H2 | C5 | C4 | H18 | 56.1° | 61.4° |
| H3 | C5 | C6 | H4 | 63.1° | 65.6° |
| H3 | C5 | C6 | H5 | 58.4° | 54.8° |
| H3 | C5 | C4 | H17 | 55.9° | 61.1° |
| H3 | C5 | C4 | H18 | 63.6° | 58.7° |
| H6 | C8 | C9 | H19 | 58.5° | 180.0° |
| H6 | C8 | C9 | H20 | 61.5° | 60.1° |
| H6 | C8 | C9 | H21 | 178.6° | 60.0° |
| H7 | C8 | C9 | H19 | 58.5° | 60.0° |
| H7 | C8 | C9 | H20 | 178.5° | 180.0° |
| H7 | C8 | C9 | H21 | 61.5° | 60.0° |
| H8 | C13 | C14 | H9 | 0.1° | 0.0° |
| H10 | C16 | C17 | H11 | 0.3° | 0.3° |
| H19 | C9 | H20 | H21 | 120.0° | 120.0° |
