C2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.50Å | |
| C17 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C16 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.31Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | C10 | sing | 1.47Å | 1.40Å | Aromatic |
| N2 | C11 | sing | 1.34Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.46Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | N1 | sing | 1.39Å | 1.44Å | |
| N1 | C12 | sing | 1.35Å | 1.44Å | |
| O2 | C12 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C13 | C15 | sing | 1.53Å | 1.37Å | |
| C13 | C14 | sing | 1.53Å | 1.39Å | |
| C15 | C14 | sing | 1.53Å | 1.41Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.9° | 119.9° |
| O1 | C1 | C6 | 121.6° | 120.0° |
| C1 | O1 | H6 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C2 | C1 | C6 | 119.5° | 120.1° |
| C1 | C2 | H1 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C3 | C2 | H1 | 120.1° | 119.9° |
| C2 | C3 | H2 | 119.6° | 120.1° |
| C1 | C6 | C5 | 120.9° | 120.1° |
| C1 | C6 | H4 | 119.5° | 119.9° |
| C3 | C4 | C5 | 119.1° | 119.9° |
| C3 | C4 | C7 | 118.6° | 120.0° |
| C4 | C3 | H2 | 119.5° | 120.1° |
| C6 | C5 | C4 | 119.6° | 119.9° |
| C6 | C5 | H3 | 120.2° | 120.1° |
| C5 | C6 | H4 | 119.5° | 120.0° |
| C5 | C4 | C7 | 122.2° | 120.1° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C4 | C7 | C17 | 122.4° | 119.3° |
| C4 | C7 | C8 | 119.3° | 119.4° |
| C7 | C17 | C16 | 121.0° | 119.4° |
| C17 | C7 | C8 | 118.2° | 121.4° |
| C7 | C17 | H15 | 119.5° | 120.3° |
| C17 | C16 | N3 | 133.4° | 134.4° |
| C17 | C16 | C10 | 119.8° | 118.7° |
| C16 | C17 | H15 | 119.5° | 120.3° |
| C16 | N3 | N2 | 111.0° | 109.2° |
| N3 | C16 | C10 | 106.8° | 106.8° |
| N3 | N2 | C11 | 110.7° | 110.0° |
| N3 | N2 | H14 | 124.7° | 125.0° |
| C7 | C8 | C9 | 120.8° | 121.6° |
| C7 | C8 | H5 | 119.6° | 119.2° |
| C16 | C10 | C11 | 104.9° | 106.3° |
| C16 | C10 | C9 | 119.4° | 119.1° |
| N2 | C11 | C10 | 106.6° | 107.7° |
| N2 | C11 | N1 | 126.5° | 126.1° |
| C11 | N2 | H14 | 124.7° | 125.0° |
| C8 | C9 | C10 | 120.7° | 119.9° |
| C9 | C8 | H5 | 119.6° | 119.3° |
| C8 | C9 | H7 | 119.7° | 120.0° |
| C11 | C10 | C9 | 135.7° | 134.6° |
| C10 | C11 | N1 | 126.9° | 126.1° |
| C10 | C9 | H7 | 119.6° | 120.1° |
| C11 | N1 | C12 | 120.1° | 120.0° |
| C11 | N1 | H8 | 119.9° | 120.0° |
| N1 | C12 | O2 | 122.1° | 120.0° |
| N1 | C12 | C13 | 124.7° | 120.0° |
| C12 | N1 | H8 | 120.0° | 120.0° |
| O2 | C12 | C13 | 113.2° | 120.0° |
| C12 | C13 | C15 | 147.7° | 117.5° |
| C12 | C13 | C14 | 149.8° | 117.5° |
| C12 | C13 | H9 | 92.6° | 115.5° |
| C15 | C13 | C14 | 61.4° | 60.0° |
| C13 | C15 | C14 | 59.9° | 60.1° |
| C15 | C13 | H9 | 92.8° | 117.6° |
| C13 | C15 | H12 | 120.0° | 117.5° |
| C13 | C15 | H13 | 120.0° | 117.6° |
| C13 | C14 | C15 | 58.6° | 60.0° |
| C14 | C13 | H9 | 92.8° | 117.6° |
| C13 | C14 | H10 | 120.2° | 117.5° |
| C13 | C14 | H11 | 120.2° | 117.4° |
| C15 | C14 | H10 | 120.2° | 117.5° |
| C15 | C14 | H11 | 120.2° | 117.5° |
| C14 | C15 | H12 | 120.0° | 117.5° |
| C14 | C15 | H13 | 120.0° | 117.5° |
| H10 | C14 | H11 | 109.5° | 115.6° |
| H12 | C15 | H13 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.0° | 179.8° |
| O1 | C1 | C2 | C3 | 178.8° | 179.7° |
| O1 | C1 | C6 | C5 | 179.7° | 179.8° |
| O1 | C1 | C2 | H1 | 1.2° | 0.3° |
| O1 | C1 | C6 | H4 | 0.3° | 0.2° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C1 | C2 | C3 | H2 | 178.1° | 180.0° |
| C2 | C1 | C6 | H4 | 179.2° | 180.0° |
| C2 | C1 | O1 | H6 | 180.0° | 89.8° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.8° | 0.0° |
| C2 | C3 | C4 | C7 | 179.3° | 180.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | H1 | 179.8° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | O1 | H6 | 1.0° | 90.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C3 | C4 | C5 | C7 | 176.4° | 180.0° |
| C3 | C4 | C7 | C17 | 35.6° | 179.8° |
| C3 | C4 | C7 | C8 | 141.4° | 0.0° |
| C4 | C3 | C2 | H1 | 178.0° | 180.0° |
| C3 | C4 | C5 | H3 | 178.2° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 178.2° | 180.0° |
| C5 | C4 | C7 | C17 | 148.0° | 0.3° |
| C5 | C4 | C7 | C8 | 35.0° | 180.0° |
| C5 | C4 | C3 | H2 | 177.2° | 179.9° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C4 | C7 | C17 | C8 | 177.0° | 179.8° |
| C4 | C7 | C17 | C16 | 177.7° | 179.7° |
| C4 | C7 | C8 | C9 | 178.6° | 180.0° |
| C7 | C4 | C3 | H2 | 0.7° | 0.0° |
| C7 | C4 | C5 | H3 | 1.8° | 0.0° |
| C4 | C7 | C8 | H5 | 1.4° | 0.0° |
| C4 | C7 | C17 | H15 | 2.3° | 0.0° |
| C7 | C17 | C16 | H15 | 180.0° | 179.8° |
| C7 | C17 | C16 | N3 | 179.8° | 179.8° |
| C7 | C17 | C16 | C10 | 0.1° | 0.5° |
| C17 | C7 | C8 | C9 | 1.5° | 0.2° |
| C17 | C7 | C8 | H5 | 178.5° | 179.8° |
| C17 | C16 | N3 | C10 | 179.9° | 179.7° |
| C17 | C16 | N3 | N2 | 179.9° | 179.7° |
| C16 | C17 | C7 | C8 | 0.6° | 0.5° |
| C17 | C16 | C10 | C11 | 179.9° | 179.8° |
| C17 | C16 | C10 | C9 | 0.0° | 0.3° |
| C16 | N3 | N2 | C11 | 0.2° | 0.0° |
| N3 | C16 | C10 | C11 | 0.2° | 0.0° |
| N3 | C16 | C10 | C9 | 179.9° | 180.0° |
| C16 | N3 | N2 | H14 | 179.8° | 180.0° |
| N3 | C16 | C17 | H15 | 0.2° | 0.0° |
| N2 | N3 | C16 | C10 | 0.3° | 0.0° |
| N3 | N2 | C11 | H14 | 180.0° | 179.9° |
| N3 | N2 | C11 | C10 | 0.1° | 0.0° |
| N3 | N2 | C11 | N1 | 179.1° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.6° | 0.0° |
| C7 | C8 | C9 | H7 | 178.4° | 180.0° |
| C8 | C7 | C17 | H15 | 179.4° | 179.7° |
| C16 | C10 | C11 | N2 | 0.0° | 0.0° |
| C16 | C10 | C9 | C8 | 0.8° | 0.0° |
| C16 | C10 | C11 | C9 | 179.9° | 180.0° |
| C16 | C10 | C11 | N1 | 179.3° | 180.0° |
| C16 | C10 | C9 | H7 | 179.2° | 180.0° |
| C10 | C16 | C17 | H15 | 179.9° | 179.7° |
| N2 | C11 | C10 | N1 | 179.3° | 180.0° |
| N2 | C11 | C10 | C9 | 180.0° | 180.0° |
| N2 | C11 | N1 | C12 | 135.3° | 0.0° |
| N2 | C11 | N1 | H8 | 44.7° | 179.9° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C10 | C11 | N1 | C12 | 43.8° | 180.0° |
| C11 | C10 | C9 | H7 | 0.8° | 0.0° |
| C10 | C11 | N1 | H8 | 136.2° | 0.1° |
| C10 | C11 | N2 | H14 | 179.9° | 180.0° |
| C9 | C10 | C11 | N1 | 0.8° | 0.0° |
| C10 | C9 | C8 | H5 | 178.4° | 180.0° |
| C11 | N1 | C12 | H8 | 180.0° | 179.9° |
| C11 | N1 | C12 | O2 | 0.2° | 0.1° |
| C11 | N1 | C12 | C13 | 179.0° | 180.0° |
| N1 | C11 | N2 | H14 | 0.9° | 0.0° |
| N1 | C12 | O2 | C13 | 178.9° | 179.9° |
| N1 | C12 | C13 | C15 | 76.4° | 179.9° |
| N1 | C12 | C13 | C14 | 123.1° | 111.3° |
| N1 | C12 | C13 | H9 | 23.1° | 34.4° |
| O2 | C12 | C13 | C15 | 102.5° | 0.0° |
| O2 | C12 | C13 | C14 | 58.1° | 68.6° |
| O2 | C12 | N1 | H8 | 179.8° | 180.0° |
| O2 | C12 | C13 | H9 | 158.1° | 145.7° |
| C12 | C13 | C15 | C14 | 169.0° | 107.5° |
| C12 | C13 | C15 | H9 | 99.4° | 145.0° |
| C12 | C13 | C14 | H9 | 100.0° | 145.0° |
| C13 | C12 | N1 | H8 | 1.0° | 0.1° |
| C12 | C13 | C14 | H10 | 59.2° | 0.1° |
| C12 | C13 | C14 | H11 | 82.6° | 145.0° |
| C12 | C13 | C15 | H12 | 81.5° | 145.0° |
| C12 | C13 | C15 | H13 | 59.6° | 0.0° |
| C15 | C13 | C14 | H9 | 91.7° | 107.6° |
| C13 | C15 | C14 | H12 | 109.5° | 107.5° |
| C13 | C15 | C14 | H13 | 109.5° | 107.6° |
| C15 | C13 | C14 | H10 | 109.1° | 107.4° |
| C15 | C13 | C14 | H11 | 109.1° | 107.5° |
| C13 | C15 | H12 | H13 | 144.8° | 145.7° |
| C13 | C14 | H10 | H11 | 145.5° | 145.7° |
| C15 | C14 | H10 | H11 | 145.5° | 145.8° |
| C14 | C15 | H12 | H13 | 144.7° | 145.6° |
| H1 | C2 | C3 | H2 | 2.0° | 0.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H5 | C8 | C9 | H7 | 1.6° | 0.0° |
| H9 | C13 | C14 | H10 | 159.2° | 145.0° |
| H9 | C13 | C14 | H11 | 17.4° | 0.0° |
| H9 | C13 | C15 | H12 | 17.8° | 0.0° |
| H9 | C13 | C15 | H13 | 158.9° | 145.0° |
| H10 | C14 | C15 | H12 | 141.5° | 145.0° |
| H10 | C14 | C15 | H13 | 0.4° | 0.1° |
| H11 | C14 | C15 | H12 | 0.4° | 0.1° |
| H11 | C14 | C15 | H13 | 141.4° | 145.0° |
