JWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| C1 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | N5 | sing | 1.34Å | 1.40Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.32Å | Aromatic |
| N9 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| N6 | C11 | sing | 1.33Å | 1.30Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| C12 | N14 | sing | 1.35Å | 1.43Å | |
| C11 | O15 | sing | 1.35Å | 1.39Å | |
| O15 | C16 | sing | 1.43Å | 1.39Å | |
| C8 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C17 | C19 | sing | 1.53Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.49Å | |
| N14 | C20 | sing | 1.47Å | 1.46Å | |
| C1 | C21 | sing | 1.51Å | 1.55Å | |
| C20 | C21 | sing | 1.53Å | 1.48Å | |
| C4 | C22 | sing | 1.48Å | 1.48Å | |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.41Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| N26 | C27 | doub | 1.32Å | 1.38Å | Aromatic |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.08Å | 1.08Å | |
| C24 | H44 | sing | 1.08Å | 1.08Å | |
| C25 | H45 | sing | 1.08Å | 1.08Å | |
| C27 | H46 | sing | 1.08Å | 1.08Å | |
| N2 | H28 | sing | 0.97Å | 1.00Å | |
| C7 | H29 | sing | 1.08Å | 1.08Å | |
| N14 | H30 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | N3 | 110.1° | 106.6° |
| N2 | C1 | N5 | 108.4° | 108.3° |
| N2 | C1 | C21 | 124.9° | 125.9° |
| C1 | N2 | H28 | 125.0° | 126.8° |
| N2 | N3 | C4 | 105.0° | 106.7° |
| N3 | N2 | H28 | 125.0° | 126.7° |
| N3 | C4 | N5 | 110.7° | 108.7° |
| N3 | C4 | C22 | 124.7° | 125.7° |
| C1 | N5 | C4 | 105.8° | 109.8° |
| N5 | C1 | C21 | 126.6° | 125.9° |
| N5 | C4 | C22 | 124.6° | 125.6° |
| N6 | C7 | C8 | 122.2° | 120.3° |
| C7 | N6 | C11 | 119.3° | 120.0° |
| N6 | C7 | H29 | 118.9° | 119.9° |
| C7 | C8 | N9 | 120.3° | 120.3° |
| C7 | C8 | C17 | 118.3° | 119.8° |
| C8 | C7 | H29 | 118.9° | 119.8° |
| C8 | N9 | C10 | 116.8° | 120.0° |
| N9 | C8 | C17 | 121.4° | 119.9° |
| N9 | C10 | C11 | 122.9° | 119.7° |
| N9 | C10 | C12 | 115.2° | 120.2° |
| N6 | C11 | C10 | 118.5° | 119.7° |
| N6 | C11 | O15 | 115.7° | 120.1° |
| C11 | C10 | C12 | 121.8° | 120.1° |
| C10 | C11 | O15 | 125.8° | 120.1° |
| C10 | C12 | O13 | 120.3° | 120.0° |
| C10 | C12 | N14 | 119.6° | 120.0° |
| O13 | C12 | N14 | 120.0° | 120.0° |
| C12 | N14 | C20 | 119.5° | 120.0° |
| C12 | N14 | H30 | 120.2° | 120.0° |
| C11 | O15 | C16 | 121.8° | 117.0° |
| O15 | C16 | H33 | 109.5° | 109.5° |
| O15 | C16 | H31 | 109.5° | 109.5° |
| O15 | C16 | H32 | 109.5° | 109.5° |
| C8 | C17 | C18 | 114.8° | 117.5° |
| C8 | C17 | C19 | 114.2° | 117.5° |
| C8 | C17 | H34 | 117.9° | 115.5° |
| C18 | C17 | C19 | 60.6° | 60.0° |
| C17 | C18 | C19 | 59.6° | 60.0° |
| C18 | C17 | H34 | 118.3° | 117.5° |
| C17 | C18 | H36 | 120.1° | 117.5° |
| C17 | C18 | H35 | 120.1° | 117.5° |
| C17 | C19 | C18 | 59.8° | 60.0° |
| C19 | C17 | H34 | 118.4° | 117.5° |
| C17 | C19 | H37 | 120.0° | 117.5° |
| C17 | C19 | H38 | 120.0° | 117.5° |
| C19 | C18 | H36 | 120.1° | 117.5° |
| C19 | C18 | H35 | 120.1° | 117.5° |
| C18 | C19 | H37 | 120.0° | 117.5° |
| C18 | C19 | H38 | 120.0° | 117.5° |
| N14 | C20 | C21 | 123.3° | 109.5° |
| N14 | C20 | H39 | 105.9° | 109.4° |
| N14 | C20 | H40 | 105.9° | 109.5° |
| C20 | N14 | H30 | 120.3° | 120.0° |
| C1 | C21 | C20 | 116.8° | 109.5° |
| C1 | C21 | H42 | 107.6° | 109.5° |
| C1 | C21 | H41 | 107.6° | 109.4° |
| C21 | C20 | H39 | 105.9° | 109.5° |
| C21 | C20 | H40 | 105.9° | 109.5° |
| C20 | C21 | H42 | 107.6° | 109.5° |
| C20 | C21 | H41 | 107.6° | 109.5° |
| C4 | C22 | C23 | 120.5° | 120.5° |
| C4 | C22 | C27 | 117.2° | 120.6° |
| C22 | C23 | C24 | 120.6° | 118.3° |
| C23 | C22 | C27 | 122.2° | 118.9° |
| C22 | C23 | H43 | 119.7° | 120.8° |
| C23 | C24 | C25 | 117.5° | 119.3° |
| C24 | C23 | H43 | 119.7° | 120.8° |
| C23 | C24 | H44 | 121.2° | 120.3° |
| C24 | C25 | N26 | 121.3° | 121.0° |
| C25 | C24 | H44 | 121.2° | 120.4° |
| C24 | C25 | H45 | 119.3° | 119.5° |
| C25 | N26 | C27 | 121.2° | 121.8° |
| N26 | C25 | H45 | 119.4° | 119.5° |
| C22 | C27 | N26 | 117.1° | 120.6° |
| C22 | C27 | H46 | 121.5° | 119.7° |
| N26 | C27 | H46 | 121.4° | 119.7° |
| H33 | C16 | H31 | 109.5° | 109.4° |
| H33 | C16 | H32 | 109.5° | 109.4° |
| H31 | C16 | H32 | 109.4° | 109.5° |
| H36 | C18 | H35 | 109.5° | 115.6° |
| H37 | C19 | H38 | 109.5° | 115.5° |
| H39 | C20 | H40 | 109.5° | 109.5° |
| H42 | C21 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | N3 | H28 | 180.0° | 180.0° |
| C1 | N2 | N3 | C4 | 2.6° | 0.0° |
| N2 | C1 | N5 | C21 | 178.2° | 179.7° |
| N2 | C1 | N5 | C4 | 1.5° | 0.0° |
| N2 | C1 | C21 | C20 | 178.1° | 125.0° |
| N2 | C1 | C21 | H42 | 60.8° | 5.0° |
| N2 | C1 | C21 | H41 | 57.1° | 115.0° |
| N3 | N2 | C1 | N5 | 2.6° | 0.0° |
| N2 | N3 | C4 | N5 | 1.6° | 0.1° |
| N3 | N2 | C1 | C21 | 175.7° | 179.7° |
| N2 | N3 | C4 | C22 | 179.0° | 180.0° |
| N3 | C4 | N5 | C1 | 0.1° | 0.1° |
| N3 | C4 | N5 | C22 | 177.3° | 180.0° |
| N3 | C4 | C22 | C23 | 175.5° | 0.1° |
| N3 | C4 | C22 | C27 | 8.4° | 179.7° |
| C4 | N3 | N2 | H28 | 177.5° | 180.0° |
| N5 | C1 | C21 | C20 | 3.9° | 55.3° |
| C1 | N5 | C4 | C22 | 177.5° | 180.0° |
| N5 | C1 | C21 | H42 | 117.1° | 175.3° |
| N5 | C1 | C21 | H41 | 125.0° | 64.7° |
| N5 | C1 | N2 | H28 | 177.4° | 180.0° |
| C4 | N5 | C1 | C21 | 176.7° | 179.8° |
| N5 | C4 | C22 | C23 | 7.5° | 180.0° |
| N5 | C4 | C22 | C27 | 168.6° | 0.2° |
| N6 | C7 | C8 | H29 | 180.0° | 179.9° |
| N6 | C7 | C8 | N9 | 0.8° | 0.3° |
| C7 | N6 | C11 | C10 | 1.5° | 0.1° |
| C7 | N6 | C11 | O15 | 177.6° | 180.0° |
| N6 | C7 | C8 | C17 | 179.0° | 179.9° |
| C7 | C8 | N9 | C17 | 178.2° | 179.7° |
| C7 | C8 | N9 | C10 | 2.1° | 0.5° |
| C8 | C7 | N6 | C11 | 1.2° | 0.1° |
| C7 | C8 | C17 | C18 | 144.0° | 85.0° |
| C7 | C8 | C17 | C19 | 148.7° | 16.4° |
| C7 | C8 | C17 | H34 | 2.7° | 129.3° |
| C8 | N9 | C10 | C11 | 1.7° | 0.5° |
| C8 | N9 | C10 | C12 | 177.3° | 179.7° |
| N9 | C8 | C17 | C18 | 37.8° | 95.2° |
| N9 | C8 | C17 | C19 | 29.5° | 163.9° |
| N9 | C8 | C17 | H34 | 175.5° | 50.4° |
| N9 | C8 | C7 | H29 | 179.2° | 179.7° |
| N9 | C10 | C11 | N6 | 0.1° | 0.3° |
| N9 | C10 | C11 | C12 | 175.3° | 179.7° |
| N9 | C10 | C12 | O13 | 1.1° | 179.7° |
| N9 | C10 | C12 | N14 | 177.9° | 0.2° |
| N9 | C10 | C11 | O15 | 178.9° | 179.8° |
| C10 | N9 | C8 | C17 | 179.7° | 179.7° |
| N6 | C11 | C10 | O15 | 179.0° | 179.9° |
| N6 | C11 | C10 | C12 | 175.2° | 180.0° |
| N6 | C11 | O15 | C16 | 0.7° | 0.0° |
| C11 | N6 | C7 | H29 | 178.9° | 180.0° |
| C11 | C10 | C12 | O13 | 174.5° | 0.0° |
| C11 | C10 | C12 | N14 | 2.3° | 180.0° |
| C10 | C11 | O15 | C16 | 179.7° | 180.0° |
| C10 | C12 | O13 | N14 | 176.8° | 180.0° |
| C12 | C10 | C11 | O15 | 5.9° | 0.1° |
| C10 | C12 | N14 | C20 | 175.6° | 180.0° |
| C10 | C12 | N14 | H30 | 4.5° | 0.0° |
| O13 | C12 | N14 | C20 | 1.2° | 0.0° |
| O13 | C12 | N14 | H30 | 178.8° | 180.0° |
| C12 | N14 | C20 | H30 | 180.0° | 180.0° |
| C12 | N14 | C20 | C21 | 83.8° | 180.0° |
| C12 | N14 | C20 | H39 | 154.3° | 60.0° |
| C12 | N14 | C20 | H40 | 38.1° | 60.0° |
| C11 | O15 | C16 | H33 | 180.0° | 60.0° |
| C11 | O15 | C16 | H31 | 60.0° | 60.0° |
| C11 | O15 | C16 | H32 | 60.0° | 180.0° |
| O15 | C16 | H33 | H31 | 120.0° | 120.0° |
| O15 | C16 | H33 | H32 | 120.0° | 120.0° |
| O15 | C16 | H31 | H32 | 120.0° | 120.1° |
| C8 | C17 | C18 | C19 | 104.9° | 107.5° |
| C8 | C17 | C18 | H34 | 146.6° | 145.0° |
| C8 | C17 | C19 | H34 | 145.8° | 145.0° |
| C8 | C17 | C18 | H36 | 145.7° | 145.0° |
| C8 | C17 | C18 | H35 | 4.5° | 0.0° |
| C8 | C17 | C19 | H37 | 3.5° | 0.1° |
| C8 | C17 | C19 | H38 | 144.7° | 145.0° |
| C17 | C8 | C7 | H29 | 1.0° | 0.0° |
| C18 | C17 | C19 | H34 | 108.3° | 107.5° |
| C17 | C18 | C19 | H36 | 109.3° | 107.5° |
| C17 | C18 | C19 | H35 | 109.3° | 107.5° |
| C17 | C18 | H36 | H35 | 144.9° | 145.7° |
| C18 | C17 | C19 | H37 | 109.4° | 107.6° |
| C18 | C17 | C19 | H38 | 109.4° | 107.5° |
| C17 | C19 | H37 | H38 | 144.9° | 145.6° |
| C19 | C18 | H36 | H35 | 145.0° | 145.7° |
| C18 | C19 | H37 | H38 | 144.8° | 145.8° |
| N14 | C20 | C21 | C1 | 52.9° | 180.0° |
| N14 | C20 | C21 | H39 | 121.9° | 120.0° |
| N14 | C20 | C21 | H40 | 121.9° | 120.0° |
| N14 | C20 | H39 | H40 | 113.8° | 120.0° |
| N14 | C20 | C21 | H42 | 68.2° | 59.9° |
| N14 | C20 | C21 | H41 | 173.9° | 60.0° |
| C1 | C21 | C20 | H42 | 121.1° | 120.0° |
| C1 | C21 | C20 | H41 | 121.0° | 120.0° |
| C1 | C21 | C20 | H39 | 69.0° | 60.0° |
| C1 | C21 | C20 | H40 | 174.8° | 60.0° |
| C1 | C21 | H42 | H41 | 116.6° | 120.0° |
| C21 | C1 | N2 | H28 | 4.3° | 0.3° |
| C21 | C20 | H39 | H40 | 113.8° | 120.1° |
| C20 | C21 | H42 | H41 | 116.7° | 120.0° |
| C21 | C20 | N14 | H30 | 96.2° | 0.1° |
| C4 | C22 | C23 | C27 | 175.9° | 179.8° |
| C4 | C22 | C23 | C24 | 179.3° | 179.8° |
| C4 | C22 | C27 | N26 | 179.5° | 179.8° |
| C4 | C22 | C23 | H43 | 0.7° | 0.2° |
| C4 | C22 | C27 | H46 | 0.6° | 0.3° |
| C22 | C23 | C24 | H43 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.8° | 0.0° |
| C23 | C22 | C27 | N26 | 4.5° | 0.0° |
| C22 | C23 | C24 | H44 | 179.2° | 179.9° |
| C23 | C22 | C27 | H46 | 175.5° | 180.0° |
| C23 | C24 | C25 | H44 | 180.0° | 179.9° |
| C23 | C24 | C25 | N26 | 0.4° | 0.0° |
| C24 | C23 | C22 | C27 | 3.3° | 0.0° |
| C23 | C24 | C25 | H45 | 179.6° | 180.0° |
| C24 | C25 | N26 | H45 | 180.0° | 180.0° |
| C24 | C25 | N26 | C27 | 0.9° | 0.0° |
| C25 | C24 | C23 | H43 | 179.2° | 180.0° |
| C25 | N26 | C27 | C22 | 3.2° | 0.0° |
| N26 | C25 | C24 | H44 | 179.6° | 179.9° |
| C25 | N26 | C27 | H46 | 176.8° | 179.9° |
| C22 | C27 | N26 | H46 | 180.0° | 180.0° |
| C27 | C22 | C23 | H43 | 176.6° | 180.0° |
| C27 | N26 | C25 | H45 | 179.1° | 180.0° |
| H33 | C16 | H31 | H32 | 120.0° | 119.9° |
| H34 | C17 | C18 | H36 | 0.9° | 0.0° |
| H34 | C17 | C18 | H35 | 142.2° | 145.1° |
| H34 | C17 | C19 | H37 | 142.3° | 145.0° |
| H34 | C17 | C19 | H38 | 1.1° | 0.1° |
| H36 | C18 | C19 | H37 | 141.2° | 145.0° |
| H36 | C18 | C19 | H38 | 0.1° | 0.0° |
| H35 | C18 | C19 | H37 | 0.1° | 0.0° |
| H35 | C18 | C19 | H38 | 141.2° | 145.0° |
| H39 | C20 | C21 | H42 | 169.9° | 60.0° |
| H39 | C20 | C21 | H41 | 52.0° | 180.0° |
| H39 | C20 | N14 | H30 | 25.7° | 120.0° |
| H40 | C20 | C21 | H42 | 53.7° | 180.0° |
| H40 | C20 | C21 | H41 | 64.2° | 60.0° |
| H40 | C20 | N14 | H30 | 141.9° | 120.0° |
| H43 | C23 | C24 | H44 | 0.8° | 0.1° |
| H44 | C24 | C25 | H45 | 0.4° | 0.0° |
