JCH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | N04 | sing | 1.40Å | 1.35Å | Aromatic |
| N03 | C02 | sing | 1.36Å | 1.35Å | Aromatic |
| N01 | C02 | sing | 1.39Å | 1.43Å | |
| N04 | C05 | doub | 1.32Å | 1.37Å | Aromatic |
| C02 | C24 | doub | 1.36Å | 1.45Å | Aromatic |
| C05 | C24 | sing | 1.41Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.50Å | |
| C06 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.36Å | 1.41Å | Aromatic |
| C23 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C09 | sing | 1.41Å | 1.36Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | C22 | sing | 1.47Å | 1.43Å | Aromatic |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N11 | C21 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C20 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.42Å | |
| O17 | C18 | sing | 1.43Å | 1.45Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N03 | H8 | sing | 0.97Å | 1.00Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | N03 | C02 | 108.7° | 108.0° |
| N03 | N04 | C05 | 109.1° | 108.3° |
| N04 | N03 | H8 | 125.7° | 126.0° |
| N03 | C02 | N01 | 125.0° | 126.1° |
| N03 | C02 | C24 | 107.1° | 107.7° |
| C02 | N03 | H8 | 125.7° | 126.0° |
| N01 | C02 | C24 | 127.9° | 126.2° |
| C02 | N01 | H6 | 109.5° | 120.0° |
| C02 | N01 | H7 | 109.5° | 120.0° |
| N04 | C05 | C24 | 108.9° | 108.2° |
| N04 | C05 | C06 | 124.1° | 125.9° |
| C02 | C24 | C05 | 106.0° | 107.8° |
| C02 | C24 | H5 | 127.0° | 126.1° |
| C24 | C05 | C06 | 126.5° | 125.9° |
| C05 | C24 | H5 | 127.0° | 126.1° |
| C05 | C06 | C07 | 120.6° | 119.8° |
| C05 | C06 | C23 | 117.1° | 119.8° |
| C07 | C06 | C23 | 122.1° | 120.4° |
| C06 | C07 | C08 | 118.7° | 120.4° |
| C06 | C07 | H9 | 120.7° | 119.8° |
| C06 | C23 | C10 | 118.4° | 119.7° |
| C06 | C23 | H18 | 120.8° | 120.1° |
| C07 | C08 | C09 | 119.9° | 119.9° |
| C08 | C07 | H9 | 120.6° | 119.8° |
| C07 | C08 | H10 | 120.1° | 120.1° |
| C23 | C10 | C09 | 120.1° | 119.4° |
| C23 | C10 | N11 | 131.5° | 133.4° |
| C10 | C23 | H18 | 120.8° | 120.2° |
| C08 | C09 | C10 | 120.7° | 120.1° |
| C08 | C09 | C22 | 133.8° | 133.9° |
| C09 | C08 | H10 | 120.0° | 120.0° |
| C09 | C10 | N11 | 108.4° | 107.2° |
| C10 | C09 | C22 | 105.5° | 106.0° |
| C10 | N11 | C12 | 123.7° | 125.0° |
| C10 | N11 | C21 | 110.7° | 109.9° |
| C09 | C22 | C21 | 108.3° | 107.0° |
| C09 | C22 | H4 | 125.8° | 126.5° |
| C12 | N11 | C21 | 125.7° | 125.1° |
| N11 | C12 | C13 | 112.3° | 109.5° |
| N11 | C12 | H11 | 108.7° | 109.5° |
| N11 | C12 | H12 | 108.7° | 109.5° |
| N11 | C21 | C22 | 107.2° | 110.0° |
| N11 | C21 | H3 | 126.4° | 125.1° |
| C12 | C13 | C20 | 117.7° | 120.0° |
| C12 | C13 | C14 | 122.0° | 119.9° |
| C13 | C12 | H11 | 108.8° | 109.5° |
| C13 | C12 | H12 | 108.8° | 109.4° |
| C22 | C21 | H3 | 126.4° | 125.0° |
| C21 | C22 | H4 | 125.8° | 126.5° |
| C20 | C13 | C14 | 120.2° | 120.1° |
| C13 | C20 | C19 | 120.2° | 120.0° |
| C13 | C20 | H2 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | H13 | 120.2° | 120.0° |
| C20 | C19 | C16 | 119.9° | 119.9° |
| C19 | C20 | H2 | 119.9° | 120.0° |
| C20 | C19 | H17 | 120.1° | 120.1° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | H1 | 120.2° | 120.0° |
| C15 | C14 | H13 | 120.2° | 120.0° |
| C19 | C16 | C15 | 120.4° | 119.9° |
| C19 | C16 | O17 | 119.3° | 120.1° |
| C16 | C19 | H17 | 120.0° | 120.0° |
| C15 | C16 | O17 | 120.3° | 120.1° |
| C16 | C15 | H1 | 120.2° | 120.0° |
| C16 | O17 | C18 | 112.9° | 117.0° |
| O17 | C18 | H14 | 109.5° | 109.4° |
| O17 | C18 | H15 | 109.4° | 109.4° |
| O17 | C18 | H16 | 109.5° | 109.5° |
| H6 | N01 | H7 | 109.5° | 120.0° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.4° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | N03 | C02 | H8 | 180.0° | 179.6° |
| N04 | N03 | C02 | N01 | 179.0° | 180.0° |
| N04 | N03 | C02 | C24 | 0.0° | 0.1° |
| N03 | N04 | C05 | C24 | 3.5° | 0.4° |
| N03 | N04 | C05 | C06 | 176.2° | 180.0° |
| N03 | C02 | N01 | C24 | 178.7° | 179.9° |
| C02 | N03 | N04 | C05 | 2.1° | 0.3° |
| N03 | C02 | C24 | C05 | 2.1° | 0.2° |
| N03 | C02 | C24 | H5 | 177.8° | 180.0° |
| N03 | C02 | N01 | H6 | 180.0° | 179.9° |
| N03 | C02 | N01 | H7 | 60.0° | 0.0° |
| N01 | C02 | C24 | C05 | 179.0° | 179.7° |
| N01 | C02 | C24 | H5 | 1.1° | 0.1° |
| C02 | N01 | H6 | H7 | 120.0° | 179.9° |
| N01 | C02 | N03 | H8 | 1.0° | 0.4° |
| N04 | C05 | C24 | C02 | 3.4° | 0.4° |
| N04 | C05 | C24 | C06 | 172.5° | 179.6° |
| N04 | C05 | C06 | C07 | 171.3° | 175.0° |
| N04 | C05 | C06 | C23 | 13.5° | 4.9° |
| N04 | C05 | C24 | H5 | 176.6° | 179.8° |
| C05 | N04 | N03 | H8 | 177.9° | 179.9° |
| C02 | C24 | C05 | H5 | 180.0° | 179.8° |
| C02 | C24 | C05 | C06 | 175.9° | 180.0° |
| C24 | C02 | N01 | H6 | 1.3° | 0.0° |
| C24 | C02 | N01 | H7 | 121.3° | 179.9° |
| C24 | C02 | N03 | H8 | 180.0° | 179.7° |
| C24 | C05 | C06 | C07 | 17.3° | 4.5° |
| C24 | C05 | C06 | C23 | 157.9° | 175.5° |
| C05 | C06 | C07 | C23 | 175.0° | 179.9° |
| C05 | C06 | C07 | C08 | 175.8° | 179.8° |
| C05 | C06 | C23 | C10 | 176.4° | 180.0° |
| C06 | C05 | C24 | H5 | 4.1° | 0.2° |
| C05 | C06 | C07 | H9 | 4.2° | 0.0° |
| C05 | C06 | C23 | H18 | 3.6° | 0.1° |
| C06 | C07 | C08 | H9 | 180.0° | 179.8° |
| C07 | C06 | C23 | C10 | 1.2° | 0.1° |
| C06 | C07 | C08 | C09 | 0.2° | 0.4° |
| C06 | C07 | C08 | H10 | 179.8° | 179.9° |
| C07 | C06 | C23 | H18 | 178.8° | 180.0° |
| C23 | C06 | C07 | C08 | 0.8° | 0.2° |
| C06 | C23 | C10 | H18 | 180.0° | 179.9° |
| C06 | C23 | C10 | C09 | 0.6° | 0.1° |
| C06 | C23 | C10 | N11 | 179.5° | 179.7° |
| C23 | C06 | C07 | H9 | 179.2° | 180.0° |
| C07 | C08 | C09 | H10 | 180.0° | 179.5° |
| C07 | C08 | C09 | C10 | 0.8° | 0.4° |
| C07 | C08 | C09 | C22 | 179.9° | 179.5° |
| C23 | C10 | C09 | C08 | 0.4° | 0.2° |
| C23 | C10 | C09 | N11 | 180.0° | 179.8° |
| C23 | C10 | C09 | C22 | 179.7° | 179.8° |
| C23 | C10 | N11 | C12 | 0.2° | 0.3° |
| C23 | C10 | N11 | C21 | 179.7° | 179.7° |
| C08 | C09 | C10 | C22 | 179.3° | 180.0° |
| C08 | C09 | C10 | N11 | 179.6° | 180.0° |
| C08 | C09 | C22 | C21 | 179.4° | 180.0° |
| C08 | C09 | C22 | H4 | 0.5° | 0.0° |
| C09 | C08 | C07 | H9 | 179.8° | 179.8° |
| C09 | C10 | N11 | C12 | 179.8° | 180.0° |
| C09 | C10 | N11 | C21 | 0.2° | 0.0° |
| C10 | C09 | C22 | C21 | 0.2° | 0.0° |
| C10 | C09 | C22 | H4 | 179.7° | 180.0° |
| C10 | C09 | C08 | H10 | 179.2° | 179.9° |
| C09 | C10 | C23 | H18 | 179.4° | 180.0° |
| N11 | C10 | C09 | C22 | 0.3° | 0.0° |
| C10 | N11 | C12 | C21 | 179.9° | 180.0° |
| C10 | N11 | C12 | C13 | 86.2° | 85.0° |
| C10 | N11 | C21 | C22 | 0.0° | 0.0° |
| C10 | N11 | C21 | H3 | 180.0° | 179.9° |
| C10 | N11 | C12 | H11 | 34.2° | 35.0° |
| C10 | N11 | C12 | H12 | 153.3° | 155.0° |
| N11 | C10 | C23 | H18 | 0.5° | 0.2° |
| C09 | C22 | C21 | N11 | 0.1° | 0.0° |
| C09 | C22 | C21 | H4 | 180.0° | 180.0° |
| C09 | C22 | C21 | H3 | 179.9° | 180.0° |
| C22 | C09 | C08 | H10 | 0.1° | 0.0° |
| N11 | C12 | C13 | H11 | 120.4° | 120.1° |
| N11 | C12 | C13 | H12 | 120.4° | 120.0° |
| C12 | N11 | C21 | C22 | 180.0° | 180.0° |
| N11 | C12 | C13 | C20 | 158.6° | 90.0° |
| N11 | C12 | C13 | C14 | 21.1° | 89.8° |
| C12 | N11 | C21 | H3 | 0.0° | 0.1° |
| N11 | C12 | H11 | H12 | 118.7° | 120.0° |
| C21 | N11 | C12 | C13 | 93.7° | 95.0° |
| N11 | C21 | C22 | H3 | 180.0° | 180.0° |
| N11 | C21 | C22 | H4 | 179.9° | 180.0° |
| C21 | N11 | C12 | H11 | 145.9° | 145.0° |
| C21 | N11 | C12 | H12 | 26.7° | 24.9° |
| C12 | C13 | C20 | C14 | 179.7° | 179.7° |
| C12 | C13 | C20 | C19 | 179.8° | 179.7° |
| C12 | C13 | C14 | C15 | 179.8° | 179.7° |
| C12 | C13 | C20 | H2 | 0.2° | 0.3° |
| C13 | C12 | H11 | H12 | 118.7° | 119.9° |
| C12 | C13 | C14 | H13 | 0.2° | 0.3° |
| C13 | C20 | C19 | H2 | 180.0° | 180.0° |
| C20 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C20 | C19 | C16 | 0.2° | 0.0° |
| C20 | C13 | C12 | H11 | 38.2° | 150.0° |
| C20 | C13 | C12 | H12 | 81.0° | 30.0° |
| C20 | C13 | C14 | H13 | 179.5° | 180.0° |
| C13 | C20 | C19 | H17 | 179.9° | 179.9° |
| C14 | C13 | C20 | C19 | 0.1° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H1 | 179.4° | 180.0° |
| C14 | C13 | C20 | H2 | 179.9° | 180.0° |
| C14 | C13 | C12 | H11 | 141.5° | 30.3° |
| C14 | C13 | C12 | H12 | 99.3° | 150.3° |
| C20 | C19 | C16 | H17 | 180.0° | 180.0° |
| C20 | C19 | C16 | C15 | 0.0° | 0.0° |
| C20 | C19 | C16 | O17 | 179.6° | 179.9° |
| C14 | C15 | C16 | C19 | 0.3° | 0.0° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | O17 | 180.0° | 179.9° |
| C19 | C16 | C15 | O17 | 179.6° | 179.9° |
| C19 | C16 | O17 | C18 | 92.6° | 0.0° |
| C19 | C16 | C15 | H1 | 179.7° | 180.0° |
| C16 | C19 | C20 | H2 | 179.8° | 180.0° |
| C15 | C16 | O17 | C18 | 87.1° | 179.9° |
| C16 | C15 | C14 | H13 | 179.4° | 180.0° |
| C15 | C16 | C19 | H17 | 180.0° | 180.0° |
| O17 | C16 | C15 | H1 | 0.0° | 0.1° |
| C16 | O17 | C18 | H14 | 180.0° | 60.0° |
| C16 | O17 | C18 | H15 | 60.0° | 60.0° |
| C16 | O17 | C18 | H16 | 60.0° | 180.0° |
| O17 | C16 | C19 | H17 | 0.4° | 0.0° |
| O17 | C18 | H14 | H15 | 120.0° | 119.9° |
| O17 | C18 | H14 | H16 | 120.0° | 120.0° |
| O17 | C18 | H15 | H16 | 120.0° | 120.0° |
| H1 | C15 | C14 | H13 | 0.6° | 0.0° |
| H2 | C20 | C19 | H17 | 0.1° | 0.0° |
| H3 | C21 | C22 | H4 | 0.1° | 0.1° |
| H9 | C07 | C08 | H10 | 0.2° | 0.3° |
| H14 | C18 | H15 | H16 | 120.0° | 120.1° |
