JET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.21Å | |
| C18 | N19 | sing | 1.34Å | 1.33Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N19 | N20 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C02 | sing | 1.47Å | 1.52Å | |
| C17 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C02 | O03 | sing | 1.35Å | 1.43Å | |
| N20 | C21 | doub | 1.30Å | 1.36Å | Aromatic |
| O03 | C04 | sing | 1.45Å | 1.44Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.47Å | |
| O10 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | O13 | sing | 1.34Å | 1.41Å | |
| C12 | O15 | doub | 1.21Å | 1.21Å | |
| O13 | C14 | sing | 1.45Å | 1.42Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C17 | 118.1° | 120.0° |
| O01 | C02 | O03 | 121.5° | 120.0° |
| N19 | C18 | C17 | 107.0° | 107.4° |
| C18 | N19 | N20 | 111.1° | 108.5° |
| N19 | C18 | H13 | 126.5° | 126.3° |
| C18 | N19 | H14 | 124.5° | 125.7° |
| C18 | C17 | C02 | 126.7° | 126.5° |
| C18 | C17 | C21 | 107.8° | 107.1° |
| C17 | C18 | H13 | 126.5° | 126.3° |
| N19 | N20 | C21 | 107.2° | 108.9° |
| N20 | N19 | H14 | 124.4° | 125.7° |
| C02 | C17 | C21 | 125.5° | 126.4° |
| C17 | C02 | O03 | 120.4° | 120.0° |
| C17 | C21 | N20 | 106.9° | 108.1° |
| C17 | C21 | H1 | 126.6° | 126.0° |
| C02 | O03 | C04 | 117.1° | 117.0° |
| N20 | C21 | H1 | 126.5° | 125.9° |
| O03 | C04 | C05 | 113.7° | 109.4° |
| O03 | C04 | H2 | 108.4° | 109.5° |
| O03 | C04 | H3 | 108.4° | 109.5° |
| C04 | C05 | C06 | 118.4° | 120.0° |
| C04 | C05 | C16 | 121.7° | 120.0° |
| C05 | C04 | H2 | 108.4° | 109.4° |
| C05 | C04 | H3 | 108.4° | 109.5° |
| C06 | C05 | C16 | 119.8° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.1° |
| C05 | C06 | H4 | 119.9° | 119.9° |
| C05 | C16 | C09 | 120.3° | 119.9° |
| C05 | C16 | H12 | 119.8° | 120.0° |
| C06 | C07 | C08 | 119.6° | 120.0° |
| C07 | C06 | H4 | 119.9° | 119.9° |
| C06 | C07 | H5 | 120.2° | 120.0° |
| C16 | C09 | C08 | 118.9° | 119.9° |
| C16 | C09 | O10 | 122.3° | 120.1° |
| C09 | C16 | H12 | 119.9° | 120.0° |
| C07 | C08 | C09 | 121.2° | 119.9° |
| C08 | C07 | H5 | 120.2° | 120.0° |
| C07 | C08 | H6 | 119.4° | 120.0° |
| C08 | C09 | O10 | 118.8° | 120.0° |
| C09 | C08 | H6 | 119.4° | 120.1° |
| C09 | O10 | C11 | 117.8° | 117.0° |
| O10 | C11 | C12 | 114.2° | 109.5° |
| O10 | C11 | H7 | 108.3° | 109.5° |
| O10 | C11 | H8 | 108.3° | 109.4° |
| C11 | C12 | O13 | 120.5° | 120.0° |
| C11 | C12 | O15 | 121.2° | 120.0° |
| C12 | C11 | H7 | 108.3° | 109.5° |
| C12 | C11 | H8 | 108.3° | 109.5° |
| O13 | C12 | O15 | 118.2° | 120.0° |
| C12 | O13 | C14 | 116.0° | 117.0° |
| O13 | C14 | H9 | 109.5° | 109.5° |
| O13 | C14 | H10 | 109.5° | 109.5° |
| O13 | C14 | H11 | 109.5° | 109.5° |
| H2 | C04 | H3 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C17 | C18 | 166.2° | 0.3° |
| O01 | C02 | C17 | O03 | 178.3° | 180.0° |
| O01 | C02 | C17 | C21 | 14.5° | 180.0° |
| O01 | C02 | O03 | C04 | 0.5° | 0.0° |
| N19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C18 | N19 | N20 | H14 | 180.0° | 179.9° |
| N19 | C18 | C17 | C02 | 179.0° | 180.0° |
| N19 | C18 | C17 | C21 | 0.4° | 0.2° |
| C18 | N19 | N20 | C21 | 0.6° | 0.0° |
| C17 | C18 | N19 | N20 | 0.6° | 0.1° |
| C18 | C17 | C02 | C21 | 179.3° | 179.7° |
| C18 | C17 | C02 | O03 | 15.5° | 179.8° |
| C18 | C17 | C21 | N20 | 0.0° | 0.3° |
| C18 | C17 | C21 | H1 | 180.0° | 179.8° |
| C17 | C18 | N19 | H14 | 179.4° | 180.0° |
| N19 | N20 | C21 | C17 | 0.4° | 0.2° |
| N19 | N20 | C21 | H1 | 179.6° | 179.9° |
| N20 | N19 | C18 | H13 | 179.4° | 180.0° |
| C02 | C17 | C21 | N20 | 179.4° | 180.0° |
| C17 | C02 | O03 | C04 | 177.8° | 180.0° |
| C02 | C17 | C21 | H1 | 0.6° | 0.0° |
| C02 | C17 | C18 | H13 | 1.0° | 0.1° |
| C21 | C17 | C02 | O03 | 163.8° | 0.1° |
| C17 | C21 | N20 | H1 | 180.0° | 180.0° |
| C21 | C17 | C18 | H13 | 179.6° | 179.9° |
| C02 | O03 | C04 | C05 | 101.9° | 180.0° |
| C02 | O03 | C04 | H2 | 18.8° | 60.0° |
| C02 | O03 | C04 | H3 | 137.5° | 60.0° |
| C21 | N20 | N19 | H14 | 179.4° | 179.8° |
| O03 | C04 | C05 | H2 | 120.7° | 120.0° |
| O03 | C04 | C05 | H3 | 120.6° | 120.0° |
| O03 | C04 | C05 | C06 | 96.0° | 90.0° |
| O03 | C04 | C05 | C16 | 84.1° | 90.3° |
| O03 | C04 | H2 | H3 | 118.0° | 120.1° |
| C04 | C05 | C06 | C16 | 179.9° | 179.8° |
| C04 | C05 | C06 | C07 | 179.6° | 180.0° |
| C04 | C05 | C16 | C09 | 179.4° | 179.8° |
| C05 | C04 | H2 | H3 | 118.1° | 120.0° |
| C04 | C05 | C06 | H4 | 0.4° | 0.0° |
| C04 | C05 | C16 | H12 | 0.6° | 0.0° |
| C05 | C06 | C07 | H4 | 180.0° | 179.9° |
| C06 | C05 | C16 | C09 | 0.8° | 0.5° |
| C05 | C06 | C07 | C08 | 0.3° | 0.0° |
| C06 | C05 | C04 | H2 | 24.6° | 30.0° |
| C06 | C05 | C04 | H3 | 143.3° | 150.0° |
| C05 | C06 | C07 | H5 | 179.7° | 180.0° |
| C06 | C05 | C16 | H12 | 179.2° | 179.7° |
| C16 | C05 | C06 | C07 | 0.5° | 0.2° |
| C05 | C16 | C09 | H12 | 180.0° | 179.8° |
| C05 | C16 | C09 | C08 | 0.8° | 0.5° |
| C05 | C16 | C09 | O10 | 179.5° | 179.8° |
| C16 | C05 | C04 | H2 | 155.2° | 149.8° |
| C16 | C05 | C04 | H3 | 36.5° | 29.8° |
| C16 | C05 | C06 | H4 | 179.5° | 179.7° |
| C06 | C07 | C08 | H5 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.0° |
| C06 | C07 | C08 | H6 | 179.6° | 179.9° |
| C16 | C09 | C08 | C07 | 0.6° | 0.2° |
| C16 | C09 | C08 | O10 | 178.8° | 179.7° |
| C16 | C09 | O10 | C11 | 72.8° | 179.8° |
| C16 | C09 | C08 | H6 | 179.4° | 179.8° |
| C07 | C08 | C09 | H6 | 180.0° | 180.0° |
| C07 | C08 | C09 | O10 | 179.4° | 179.9° |
| C08 | C07 | C06 | H4 | 179.7° | 180.0° |
| C08 | C09 | O10 | C11 | 108.5° | 0.0° |
| C09 | C08 | C07 | H5 | 179.6° | 180.0° |
| C08 | C09 | C16 | H12 | 179.2° | 179.7° |
| C09 | O10 | C11 | C12 | 143.6° | 180.0° |
| O10 | C09 | C08 | H6 | 0.6° | 0.1° |
| C09 | O10 | C11 | H7 | 95.7° | 59.9° |
| C09 | O10 | C11 | H8 | 22.9° | 60.0° |
| O10 | C09 | C16 | H12 | 0.5° | 0.0° |
| O10 | C11 | C12 | H7 | 120.7° | 120.0° |
| O10 | C11 | C12 | H8 | 120.7° | 120.0° |
| O10 | C11 | C12 | O13 | 149.0° | 180.0° |
| O10 | C11 | C12 | O15 | 32.1° | 0.0° |
| O10 | C11 | H7 | H8 | 117.8° | 120.0° |
| C11 | C12 | O13 | O15 | 178.9° | 180.0° |
| C11 | C12 | O13 | C14 | 172.1° | 180.0° |
| C12 | C11 | H7 | H8 | 117.8° | 120.1° |
| O13 | C12 | C11 | H7 | 28.3° | 60.0° |
| O13 | C12 | C11 | H8 | 90.3° | 60.0° |
| C12 | O13 | C14 | H9 | 180.0° | 59.9° |
| C12 | O13 | C14 | H10 | 60.0° | 180.0° |
| C12 | O13 | C14 | H11 | 60.0° | 60.1° |
| O15 | C12 | O13 | C14 | 6.8° | 0.1° |
| O15 | C12 | C11 | H7 | 152.8° | 120.0° |
| O15 | C12 | C11 | H8 | 88.6° | 120.0° |
| O13 | C14 | H9 | H10 | 120.0° | 120.0° |
| O13 | C14 | H9 | H11 | 120.0° | 120.0° |
| O13 | C14 | H10 | H11 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 0.3° | 0.0° |
| H5 | C07 | C08 | H6 | 0.4° | 0.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
| H13 | C18 | N19 | H14 | 0.7° | 0.1° |
