3WH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I17 | C16 | sing | 2.10Å | 2.09Å | |
| C21 | N22 | sing | 1.36Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.34Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.34Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.32Å | Aromatic |
| C20 | C15 | sing | 1.48Å | 1.45Å | |
| C20 | C24 | sing | 1.47Å | 1.44Å | Aromatic |
| C15 | N14 | doub | 1.33Å | 1.32Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.37Å | Aromatic |
| N19 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| N14 | C13 | sing | 1.32Å | 1.32Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.38Å | 1.32Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C09 | sing | 1.53Å | 1.48Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| N12 | C09 | sing | 1.47Å | 1.45Å | |
| C02 | N03 | sing | 1.46Å | 1.45Å | |
| C25 | C26 | doub | 1.37Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| N03 | C04 | sing | 1.35Å | 1.41Å | |
| C11 | N06 | sing | 1.47Å | 1.44Å | |
| C09 | C08 | sing | 1.53Å | 1.50Å | |
| C04 | N06 | sing | 1.35Å | 1.35Å | |
| C04 | O05 | doub | 1.22Å | 1.23Å | |
| N06 | C07 | sing | 1.47Å | 1.46Å | |
| C08 | C07 | sing | 1.53Å | 1.50Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| N22 | H19 | sing | 0.97Å | 1.00Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I17 | C16 | C18 | 117.6° | 120.8° |
| I17 | C16 | C15 | 124.7° | 120.8° |
| N22 | C21 | C20 | 113.6° | 109.8° |
| C21 | N22 | C23 | 108.0° | 110.2° |
| N22 | C21 | H18 | 123.2° | 125.1° |
| C21 | N22 | H19 | 126.0° | 124.8° |
| C21 | C20 | C15 | 129.0° | 126.7° |
| C21 | C20 | C24 | 103.7° | 106.6° |
| C20 | C21 | H18 | 123.2° | 125.1° |
| N22 | C23 | C24 | 107.8° | 107.4° |
| N22 | C23 | C28 | 130.6° | 133.3° |
| C23 | N22 | H19 | 126.1° | 124.9° |
| C18 | C16 | C15 | 117.7° | 118.4° |
| C16 | C18 | N19 | 120.9° | 119.3° |
| C16 | C18 | H17 | 119.5° | 120.4° |
| C16 | C15 | C20 | 122.4° | 120.5° |
| C16 | C15 | N14 | 120.9° | 119.0° |
| C18 | N19 | C13 | 116.5° | 121.0° |
| N19 | C18 | H17 | 119.5° | 120.3° |
| C15 | C20 | C24 | 127.3° | 126.7° |
| C20 | C15 | N14 | 116.6° | 120.5° |
| C20 | C24 | C23 | 106.9° | 106.0° |
| C20 | C24 | C25 | 133.2° | 134.0° |
| C15 | N14 | C13 | 116.7° | 120.6° |
| C24 | C23 | C28 | 121.6° | 119.3° |
| C23 | C24 | C25 | 119.8° | 120.1° |
| C23 | C28 | C27 | 118.7° | 119.8° |
| C23 | C28 | H23 | 120.7° | 120.1° |
| N19 | C13 | N14 | 127.2° | 121.7° |
| N19 | C13 | N12 | 114.0° | 119.1° |
| N14 | C13 | N12 | 118.7° | 119.1° |
| C24 | C25 | C26 | 117.0° | 119.8° |
| C24 | C25 | H20 | 121.5° | 120.1° |
| C28 | C27 | C26 | 119.7° | 120.6° |
| C28 | C27 | H22 | 120.2° | 119.8° |
| C27 | C28 | H23 | 120.6° | 120.0° |
| C13 | N12 | C09 | 128.2° | 120.0° |
| C13 | N12 | H16 | 104.6° | 120.0° |
| C11 | C10 | C09 | 112.7° | 109.3° |
| C10 | C11 | N06 | 115.5° | 108.8° |
| C10 | C11 | H1 | 107.9° | 109.6° |
| C10 | C11 | H2 | 107.9° | 109.7° |
| C11 | C10 | H3 | 108.7° | 109.5° |
| C11 | C10 | H4 | 108.6° | 109.5° |
| C10 | C09 | N12 | 113.0° | 109.5° |
| C10 | C09 | C08 | 111.8° | 109.6° |
| C09 | C10 | H3 | 108.7° | 109.5° |
| C09 | C10 | H4 | 108.6° | 109.5° |
| C10 | C09 | H15 | 105.2° | 109.4° |
| C01 | C02 | N03 | 115.3° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C01 | C02 | H8 | 108.0° | 109.5° |
| C01 | C02 | H9 | 108.0° | 109.4° |
| N12 | C09 | C08 | 115.3° | 109.5° |
| N12 | C09 | H15 | 105.5° | 109.4° |
| C09 | N12 | H16 | 104.6° | 120.0° |
| C02 | N03 | C04 | 121.7° | 120.0° |
| N03 | C02 | H8 | 108.0° | 109.5° |
| N03 | C02 | H9 | 108.0° | 109.4° |
| C02 | N03 | H10 | 119.1° | 120.0° |
| C25 | C26 | C27 | 123.1° | 120.5° |
| C26 | C25 | H20 | 121.5° | 120.1° |
| C25 | C26 | H21 | 118.4° | 119.7° |
| C27 | C26 | H21 | 118.5° | 119.8° |
| C26 | C27 | H22 | 120.1° | 119.6° |
| N03 | C04 | N06 | 116.7° | 120.0° |
| N03 | C04 | O05 | 120.5° | 120.0° |
| C04 | N03 | H10 | 119.1° | 120.0° |
| C11 | N06 | C04 | 121.1° | 120.6° |
| C11 | N06 | C07 | 112.5° | 118.7° |
| N06 | C11 | H1 | 107.9° | 109.6° |
| N06 | C11 | H2 | 107.9° | 109.6° |
| C09 | C08 | C07 | 112.3° | 109.3° |
| C09 | C08 | H13 | 108.8° | 109.5° |
| C09 | C08 | H14 | 108.7° | 109.6° |
| C08 | C09 | H15 | 105.0° | 109.5° |
| N06 | C04 | O05 | 122.8° | 120.0° |
| C04 | N06 | C07 | 126.3° | 120.6° |
| N06 | C07 | C08 | 113.6° | 108.8° |
| N06 | C07 | H11 | 108.4° | 109.6° |
| N06 | C07 | H12 | 108.5° | 109.6° |
| C08 | C07 | H11 | 108.4° | 109.6° |
| C08 | C07 | H12 | 108.4° | 109.7° |
| C07 | C08 | H13 | 108.8° | 109.5° |
| C07 | C08 | H14 | 108.8° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.6° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.6° |
| H13 | C08 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I17 | C16 | C18 | C15 | 178.6° | 179.7° |
| I17 | C16 | C18 | N19 | 179.1° | 180.0° |
| I17 | C16 | C15 | C20 | 1.6° | 0.3° |
| I17 | C16 | C15 | N14 | 178.5° | 179.8° |
| I17 | C16 | C18 | H17 | 0.9° | 0.3° |
| N22 | C21 | C20 | H18 | 180.0° | 180.0° |
| C21 | N22 | C23 | H19 | 180.0° | 180.0° |
| N22 | C21 | C20 | C15 | 179.3° | 180.0° |
| N22 | C21 | C20 | C24 | 1.4° | 0.3° |
| C21 | N22 | C23 | C24 | 1.4° | 0.2° |
| C21 | N22 | C23 | C28 | 179.0° | 180.0° |
| C20 | C21 | N22 | C23 | 1.9° | 0.0° |
| C21 | C20 | C15 | C16 | 16.1° | 50.3° |
| C21 | C20 | C15 | C24 | 177.4° | 179.6° |
| C21 | C20 | C15 | N14 | 163.9° | 129.8° |
| C21 | C20 | C24 | C23 | 0.5° | 0.4° |
| C21 | C20 | C24 | C25 | 179.0° | 179.8° |
| C20 | C21 | N22 | H19 | 178.1° | 180.0° |
| N22 | C23 | C24 | C20 | 0.6° | 0.4° |
| N22 | C23 | C24 | C28 | 179.6° | 179.8° |
| N22 | C23 | C24 | C25 | 179.9° | 179.8° |
| N22 | C23 | C28 | C27 | 178.7° | 179.3° |
| C23 | N22 | C21 | H18 | 178.1° | 180.0° |
| N22 | C23 | C28 | H23 | 1.3° | 0.0° |
| C16 | C18 | N19 | H17 | 180.0° | 179.7° |
| C18 | C16 | C15 | C20 | 180.0° | 180.0° |
| C18 | C16 | C15 | N14 | 0.0° | 0.1° |
| C16 | C18 | N19 | C13 | 0.5° | 0.5° |
| C15 | C16 | C18 | N19 | 0.5° | 0.3° |
| C16 | C15 | C20 | N14 | 179.9° | 179.9° |
| C16 | C15 | C20 | C24 | 166.5° | 130.1° |
| C16 | C15 | N14 | C13 | 0.5° | 0.1° |
| C15 | C16 | C18 | H17 | 179.5° | 180.0° |
| C18 | N19 | C13 | N14 | 0.1° | 0.5° |
| C18 | N19 | C13 | N12 | 179.7° | 179.7° |
| C15 | C20 | C24 | C23 | 178.4° | 179.9° |
| C20 | C15 | N14 | C13 | 179.5° | 180.0° |
| C15 | C20 | C24 | C25 | 1.0° | 0.1° |
| C15 | C20 | C21 | H18 | 0.7° | 0.1° |
| C24 | C20 | C15 | N14 | 13.5° | 49.8° |
| C20 | C24 | C23 | C25 | 179.5° | 179.8° |
| C20 | C24 | C23 | C28 | 179.8° | 179.8° |
| C20 | C24 | C25 | C26 | 179.7° | 180.0° |
| C24 | C20 | C21 | H18 | 178.6° | 179.7° |
| C20 | C24 | C25 | H20 | 0.3° | 0.1° |
| C15 | N14 | C13 | N19 | 0.5° | 0.3° |
| C15 | N14 | C13 | N12 | 179.2° | 179.9° |
| C24 | C23 | C28 | C27 | 0.8° | 0.5° |
| C23 | C24 | C25 | C26 | 0.3° | 0.2° |
| C24 | C23 | N22 | H19 | 178.5° | 179.8° |
| C23 | C24 | C25 | H20 | 179.6° | 179.9° |
| C24 | C23 | C28 | H23 | 179.2° | 179.8° |
| C28 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C28 | C27 | H23 | 180.0° | 179.3° |
| C23 | C28 | C27 | C26 | 1.7° | 0.7° |
| C28 | C23 | N22 | H19 | 1.0° | 0.0° |
| C23 | C28 | C27 | H22 | 178.3° | 179.8° |
| N19 | C13 | N14 | N12 | 179.8° | 179.8° |
| N19 | C13 | N12 | C09 | 170.5° | 0.2° |
| N19 | C13 | N12 | H16 | 48.0° | 179.8° |
| C13 | N19 | C18 | H17 | 179.5° | 179.8° |
| N14 | C13 | N12 | C09 | 9.7° | 180.0° |
| N14 | C13 | N12 | H16 | 132.2° | 0.0° |
| C24 | C25 | C26 | H20 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.7° | 0.1° |
| C24 | C25 | C26 | H21 | 179.3° | 180.0° |
| C28 | C27 | C26 | C25 | 1.7° | 0.4° |
| C28 | C27 | C26 | H22 | 180.0° | 179.6° |
| C28 | C27 | C26 | H21 | 178.2° | 179.6° |
| C13 | N12 | C09 | C10 | 71.4° | 155.0° |
| C13 | N12 | C09 | H16 | 122.5° | 180.0° |
| C13 | N12 | C09 | C08 | 158.4° | 84.9° |
| C13 | N12 | C09 | H15 | 43.0° | 35.1° |
| C11 | C10 | C09 | H3 | 120.5° | 120.0° |
| C11 | C10 | C09 | H4 | 120.5° | 119.9° |
| C11 | C10 | C09 | N12 | 179.6° | 178.6° |
| C10 | C11 | N06 | H1 | 120.9° | 119.8° |
| C10 | C11 | N06 | H2 | 120.9° | 119.9° |
| C11 | C10 | C09 | C08 | 48.4° | 61.3° |
| C10 | C11 | N06 | C04 | 132.0° | 126.5° |
| C10 | C11 | N06 | C07 | 49.1° | 53.6° |
| C10 | C11 | H1 | H2 | 117.3° | 120.4° |
| C11 | C10 | H3 | H4 | 118.5° | 120.1° |
| C11 | C10 | C09 | H15 | 65.1° | 58.7° |
| C10 | C09 | N12 | C08 | 130.3° | 120.1° |
| C10 | C09 | N12 | H15 | 114.4° | 119.9° |
| C09 | C10 | C11 | N06 | 48.8° | 54.6° |
| C10 | C09 | C08 | H15 | 113.6° | 120.0° |
| C10 | C09 | C08 | C07 | 50.4° | 61.3° |
| C09 | C10 | C11 | H1 | 169.7° | 174.4° |
| C09 | C10 | C11 | H2 | 72.0° | 65.3° |
| C09 | C10 | H3 | H4 | 118.5° | 120.1° |
| C10 | C09 | C08 | H13 | 170.8° | 58.6° |
| C10 | C09 | C08 | H14 | 70.0° | 178.7° |
| C10 | C09 | N12 | H16 | 166.1° | 25.0° |
| C01 | C02 | N03 | H8 | 120.9° | 120.1° |
| C01 | C02 | N03 | H9 | 120.8° | 119.9° |
| C01 | C02 | N03 | C04 | 143.2° | 180.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | H8 | H9 | 117.3° | 120.0° |
| C01 | C02 | N03 | H10 | 36.8° | 0.1° |
| N12 | C09 | C08 | H15 | 115.6° | 119.9° |
| N12 | C09 | C08 | C07 | 178.8° | 178.6° |
| N12 | C09 | C10 | H3 | 59.1° | 58.6° |
| N12 | C09 | C10 | H4 | 59.9° | 61.4° |
| N12 | C09 | C08 | H13 | 58.3° | 61.4° |
| N12 | C09 | C08 | H14 | 60.8° | 58.6° |
| C02 | N03 | C04 | H10 | 180.0° | 179.9° |
| C02 | N03 | C04 | N06 | 179.0° | 174.9° |
| C02 | N03 | C04 | O05 | 0.4° | 5.1° |
| N03 | C02 | C01 | H5 | 180.0° | 60.0° |
| N03 | C02 | C01 | H6 | 60.0° | 59.9° |
| N03 | C02 | C01 | H7 | 60.0° | 180.0° |
| N03 | C02 | H8 | H9 | 117.4° | 120.0° |
| C25 | C26 | C27 | H21 | 180.0° | 180.0° |
| C25 | C26 | C27 | H22 | 178.3° | 180.0° |
| C27 | C26 | C25 | H20 | 179.4° | 180.0° |
| C26 | C27 | C28 | H23 | 178.3° | 180.0° |
| N03 | C04 | N06 | C11 | 1.4° | 174.9° |
| N03 | C04 | N06 | O05 | 179.5° | 180.0° |
| N03 | C04 | N06 | C07 | 179.9° | 5.1° |
| C04 | N03 | C02 | H8 | 95.9° | 59.9° |
| C04 | N03 | C02 | H9 | 22.3° | 60.1° |
| C11 | N06 | C04 | C07 | 178.7° | 179.9° |
| C11 | N06 | C04 | O05 | 179.2° | 5.0° |
| C11 | N06 | C07 | C08 | 50.4° | 53.6° |
| N06 | C11 | H1 | H2 | 117.2° | 120.3° |
| N06 | C11 | C10 | H3 | 169.3° | 174.6° |
| N06 | C11 | C10 | H4 | 71.6° | 65.4° |
| C11 | N06 | C07 | H11 | 171.0° | 173.4° |
| C11 | N06 | C07 | H12 | 70.2° | 66.3° |
| C09 | C08 | C07 | N06 | 51.7° | 54.6° |
| C09 | C08 | C07 | H13 | 120.4° | 119.9° |
| C09 | C08 | C07 | H14 | 120.4° | 120.1° |
| C08 | C09 | C10 | H3 | 168.9° | 178.7° |
| C08 | C09 | C10 | H4 | 72.1° | 58.6° |
| C09 | C08 | C07 | H11 | 172.3° | 174.4° |
| C09 | C08 | C07 | H12 | 68.9° | 65.3° |
| C09 | C08 | H13 | H14 | 118.7° | 120.2° |
| C08 | C09 | N12 | H16 | 35.9° | 95.1° |
| C04 | N06 | C07 | C08 | 130.7° | 126.4° |
| C04 | N06 | C11 | H1 | 11.1° | 6.7° |
| C04 | N06 | C11 | H2 | 107.1° | 113.7° |
| N06 | C04 | N03 | H10 | 1.0° | 5.2° |
| C04 | N06 | C07 | H11 | 10.1° | 6.6° |
| C04 | N06 | C07 | H12 | 108.6° | 113.6° |
| O05 | C04 | N06 | C07 | 0.4° | 174.9° |
| O05 | C04 | N03 | H10 | 179.6° | 174.9° |
| N06 | C07 | C08 | H11 | 120.6° | 119.8° |
| N06 | C07 | C08 | H12 | 120.6° | 119.9° |
| C07 | N06 | C11 | H1 | 170.0° | 173.4° |
| C07 | N06 | C11 | H2 | 71.8° | 66.3° |
| N06 | C07 | H11 | H12 | 118.1° | 120.3° |
| N06 | C07 | C08 | H13 | 172.2° | 65.3° |
| N06 | C07 | C08 | H14 | 68.7° | 174.7° |
| C08 | C07 | H11 | H12 | 118.1° | 120.4° |
| C07 | C08 | H13 | H14 | 118.7° | 120.0° |
| C07 | C08 | C09 | H15 | 63.1° | 58.7° |
| H1 | C11 | C10 | H3 | 69.8° | 65.6° |
| H1 | C11 | C10 | H4 | 49.2° | 54.5° |
| H2 | C11 | C10 | H3 | 48.5° | 54.7° |
| H2 | C11 | C10 | H4 | 167.5° | 174.8° |
| H3 | C10 | C09 | H15 | 55.4° | 61.3° |
| H4 | C10 | C09 | H15 | 174.5° | 178.7° |
| H5 | C01 | H6 | H7 | 120.0° | 120.1° |
| H5 | C01 | C02 | H8 | 59.2° | 60.0° |
| H5 | C01 | C02 | H9 | 59.1° | 180.0° |
| H6 | C01 | C02 | H8 | 60.9° | 180.0° |
| H6 | C01 | C02 | H9 | 179.2° | 60.0° |
| H7 | C01 | C02 | H8 | 179.2° | 60.0° |
| H7 | C01 | C02 | H9 | 60.9° | 60.0° |
| H8 | C02 | N03 | H10 | 84.1° | 120.0° |
| H9 | C02 | N03 | H10 | 157.6° | 120.0° |
| H11 | C07 | C08 | H13 | 67.2° | 54.5° |
| H11 | C07 | C08 | H14 | 51.9° | 65.6° |
| H12 | C07 | C08 | H13 | 51.6° | 174.8° |
| H12 | C07 | C08 | H14 | 170.7° | 54.8° |
| H13 | C08 | C09 | H15 | 57.3° | 178.6° |
| H14 | C08 | C09 | H15 | 176.4° | 61.3° |
| H15 | C09 | N12 | H16 | 79.5° | 144.9° |
| H18 | C21 | N22 | H19 | 1.9° | 0.0° |
| H20 | C25 | C26 | H21 | 0.7° | 0.1° |
| H21 | C26 | C27 | H22 | 1.8° | 0.0° |
| H22 | C27 | C28 | H23 | 1.7° | 0.5° |
