U8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| N18 | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| N13 | C14 | doub | 1.33Å | 1.38Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.37Å | Aromatic |
| N11 | C12 | sing | 1.39Å | 1.45Å | |
| N11 | C10 | sing | 1.39Å | 1.45Å | |
| C12 | N28 | doub | 1.33Å | 1.32Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.45Å | Aromatic |
| C15 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| N28 | C19 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.49Å | |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C02 | sing | 1.48Å | 1.53Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| N03 | C04 | sing | 1.47Å | 1.48Å | |
| C20 | C21 | doub | 1.37Å | 1.41Å | Aromatic |
| C20 | C27 | sing | 1.41Å | 1.44Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.23Å | |
| C21 | N22 | sing | 1.35Å | 1.34Å | Aromatic |
| C27 | N26 | doub | 1.31Å | 1.34Å | Aromatic |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| N22 | N26 | sing | 1.40Å | 1.37Å | Aromatic |
| N22 | C23 | sing | 1.46Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| N03 | H19 | sing | 0.97Å | 1.00Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å | |
| N18 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N18 | C14 | 111.2° | 110.0° |
| N18 | C17 | C16 | 106.4° | 109.8° |
| N18 | C17 | H2 | 126.8° | 125.1° |
| C17 | N18 | H21 | 124.4° | 125.0° |
| N18 | C14 | N13 | 125.6° | 134.2° |
| N18 | C14 | C15 | 108.0° | 107.1° |
| C14 | N18 | H21 | 124.4° | 125.0° |
| C14 | N13 | C12 | 114.3° | 120.7° |
| N13 | C14 | C15 | 126.4° | 118.7° |
| N13 | C12 | N11 | 113.4° | 118.7° |
| N13 | C12 | N28 | 125.4° | 122.6° |
| C17 | C16 | C15 | 106.4° | 106.8° |
| C17 | C16 | H1 | 126.8° | 126.6° |
| C16 | C17 | H2 | 126.8° | 125.1° |
| C14 | C15 | C16 | 108.0° | 106.2° |
| C14 | C15 | C19 | 113.0° | 118.7° |
| C12 | N11 | C10 | 128.1° | 119.9° |
| N11 | C12 | N28 | 121.2° | 118.7° |
| C12 | N11 | H20 | 116.0° | 120.1° |
| N11 | C10 | C09 | 120.6° | 119.9° |
| N11 | C10 | C07 | 125.2° | 119.9° |
| C10 | N11 | H20 | 116.0° | 120.0° |
| C12 | N28 | C19 | 117.5° | 121.0° |
| C10 | C09 | C08 | 123.0° | 120.1° |
| C09 | C10 | C07 | 114.2° | 120.2° |
| C10 | C09 | H9 | 118.5° | 120.0° |
| C09 | C08 | C05 | 122.8° | 120.0° |
| C09 | C08 | H8 | 118.6° | 120.0° |
| C08 | C09 | H9 | 118.5° | 119.9° |
| C16 | C15 | C19 | 139.0° | 135.0° |
| C15 | C16 | H1 | 126.8° | 126.6° |
| C15 | C19 | N28 | 123.3° | 118.3° |
| C15 | C19 | C20 | 122.7° | 120.8° |
| C10 | C07 | C06 | 122.5° | 120.1° |
| C10 | C07 | H7 | 118.7° | 120.0° |
| C08 | C05 | C06 | 114.8° | 119.8° |
| C08 | C05 | C02 | 122.0° | 120.1° |
| C05 | C08 | H8 | 118.6° | 120.0° |
| N28 | C19 | C20 | 113.9° | 120.8° |
| C19 | C20 | C21 | 128.9° | 126.3° |
| C19 | C20 | C27 | 128.1° | 126.3° |
| C07 | C06 | C05 | 122.7° | 119.9° |
| C07 | C06 | H6 | 118.6° | 120.1° |
| C06 | C07 | H7 | 118.7° | 119.9° |
| C06 | C05 | C02 | 123.2° | 120.1° |
| C05 | C06 | H6 | 118.7° | 120.0° |
| C05 | C02 | N03 | 122.3° | 120.0° |
| C05 | C02 | O01 | 119.7° | 119.9° |
| C02 | N03 | C04 | 126.4° | 120.0° |
| N03 | C02 | O01 | 118.0° | 120.0° |
| C02 | N03 | H19 | 116.8° | 120.0° |
| N03 | C04 | H3 | 109.5° | 109.4° |
| N03 | C04 | H4 | 109.5° | 109.5° |
| N03 | C04 | H5 | 109.5° | 109.5° |
| C04 | N03 | H19 | 116.8° | 120.0° |
| C21 | C20 | C27 | 102.8° | 107.4° |
| C20 | C21 | N22 | 108.9° | 107.6° |
| C20 | C21 | H10 | 125.6° | 126.2° |
| C20 | C27 | N26 | 110.9° | 108.0° |
| C20 | C27 | H18 | 124.6° | 126.0° |
| C21 | N22 | N26 | 110.9° | 108.3° |
| C21 | N22 | C23 | 125.8° | 125.8° |
| N22 | C21 | H10 | 125.5° | 126.2° |
| C27 | N26 | N22 | 106.5° | 108.6° |
| N26 | C27 | H18 | 124.5° | 126.0° |
| C25 | C24 | C23 | 114.5° | 109.5° |
| C25 | C24 | H13 | 108.2° | 109.4° |
| C25 | C24 | H14 | 108.2° | 109.4° |
| C24 | C25 | H15 | 109.5° | 109.4° |
| C24 | C25 | H16 | 109.5° | 109.4° |
| C24 | C25 | H17 | 109.5° | 109.5° |
| N26 | N22 | C23 | 123.3° | 125.9° |
| N22 | C23 | C24 | 108.1° | 109.4° |
| N22 | C23 | H11 | 109.8° | 109.5° |
| N22 | C23 | H12 | 109.8° | 109.5° |
| C24 | C23 | H11 | 109.8° | 109.4° |
| C24 | C23 | H12 | 109.8° | 109.5° |
| C23 | C24 | H13 | 108.2° | 109.5° |
| C23 | C24 | H14 | 108.2° | 109.5° |
| H3 | C04 | H4 | 109.5° | 109.5° |
| H3 | C04 | H5 | 109.5° | 109.5° |
| H4 | C04 | H5 | 109.4° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.4° |
| H15 | C25 | H17 | 109.4° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N18 | C14 | H21 | 180.0° | 179.6° |
| C17 | N18 | C14 | N13 | 179.4° | 179.9° |
| N18 | C17 | C16 | H2 | 180.0° | 179.7° |
| C17 | N18 | C14 | C15 | 0.2° | 0.4° |
| N18 | C17 | C16 | C15 | 0.3° | 0.3° |
| N18 | C17 | C16 | H1 | 179.7° | 179.7° |
| N18 | C14 | N13 | C15 | 179.1° | 179.7° |
| N18 | C14 | N13 | C12 | 179.7° | 179.7° |
| C14 | N18 | C17 | C16 | 0.1° | 0.4° |
| N18 | C14 | C15 | C16 | 0.4° | 0.2° |
| N18 | C14 | C15 | C19 | 179.3° | 180.0° |
| C14 | N18 | C17 | H2 | 179.9° | 179.9° |
| C14 | N13 | C12 | N11 | 179.7° | 179.7° |
| C14 | N13 | C12 | N28 | 0.2° | 0.0° |
| N13 | C14 | C15 | C16 | 179.6° | 180.0° |
| N13 | C14 | C15 | C19 | 0.1° | 0.2° |
| N13 | C14 | N18 | H21 | 0.6° | 0.2° |
| C12 | N13 | C14 | C15 | 0.7° | 0.0° |
| N13 | C12 | N11 | N28 | 180.0° | 179.7° |
| N13 | C12 | N11 | C10 | 177.2° | 5.8° |
| N13 | C12 | N28 | C19 | 0.7° | 0.2° |
| N13 | C12 | N11 | H20 | 2.8° | 174.2° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H1 | 180.0° | 180.0° |
| C17 | C16 | C15 | C19 | 179.1° | 179.8° |
| C16 | C17 | N18 | H21 | 179.9° | 180.0° |
| C14 | C15 | C16 | C19 | 179.5° | 179.8° |
| C14 | C15 | C19 | N28 | 1.0° | 0.4° |
| C14 | C15 | C19 | C20 | 177.3° | 180.0° |
| C14 | C15 | C16 | H1 | 179.6° | 180.0° |
| C15 | C14 | N18 | H21 | 179.8° | 180.0° |
| C12 | N11 | C10 | H20 | 180.0° | 180.0° |
| C12 | N11 | C10 | C09 | 178.3° | 146.2° |
| C12 | N11 | C10 | C07 | 2.3° | 34.2° |
| N11 | C12 | N28 | C19 | 179.3° | 180.0° |
| C10 | N11 | C12 | N28 | 2.8° | 174.5° |
| N11 | C10 | C09 | C07 | 179.4° | 179.6° |
| N11 | C10 | C09 | C08 | 179.4° | 179.7° |
| N11 | C10 | C07 | C06 | 179.5° | 179.7° |
| N11 | C10 | C07 | H7 | 0.6° | 0.4° |
| N11 | C10 | C09 | H9 | 0.6° | 0.3° |
| C12 | N28 | C19 | C15 | 1.4° | 0.4° |
| C12 | N28 | C19 | C20 | 178.0° | 180.0° |
| N28 | C12 | N11 | H20 | 177.2° | 5.5° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | C05 | 0.2° | 0.0° |
| C09 | C10 | C07 | C06 | 0.1° | 0.1° |
| C09 | C10 | C07 | H7 | 179.9° | 180.0° |
| C10 | C09 | C08 | H8 | 179.8° | 179.9° |
| C09 | C10 | N11 | H20 | 1.7° | 33.8° |
| C08 | C09 | C10 | C07 | 0.0° | 0.1° |
| C09 | C08 | C05 | H8 | 180.0° | 180.0° |
| C09 | C08 | C05 | C06 | 0.4° | 0.0° |
| C09 | C08 | C05 | C02 | 179.3° | 180.0° |
| C16 | C15 | C19 | N28 | 179.5° | 179.8° |
| C16 | C15 | C19 | C20 | 3.2° | 0.3° |
| C15 | C16 | C17 | H2 | 179.7° | 180.0° |
| C15 | C19 | N28 | C20 | 176.6° | 179.6° |
| C15 | C19 | C20 | C21 | 23.7° | 145.0° |
| C15 | C19 | C20 | C27 | 161.4° | 35.2° |
| C19 | C15 | C16 | H1 | 0.9° | 0.2° |
| C10 | C07 | C06 | H7 | 180.0° | 179.9° |
| C10 | C07 | C06 | C05 | 0.1° | 0.1° |
| C10 | C07 | C06 | H6 | 179.9° | 180.0° |
| C07 | C10 | C09 | H9 | 180.0° | 179.9° |
| C07 | C10 | N11 | H20 | 177.6° | 145.8° |
| C08 | C05 | C06 | C07 | 0.3° | 0.1° |
| C08 | C05 | C06 | C02 | 178.9° | 179.9° |
| C08 | C05 | C02 | N03 | 14.5° | 0.0° |
| C08 | C05 | C02 | O01 | 163.6° | 180.0° |
| C08 | C05 | C06 | H6 | 179.7° | 180.0° |
| C05 | C08 | C09 | H9 | 179.8° | 180.0° |
| N28 | C19 | C20 | C21 | 152.9° | 34.6° |
| N28 | C19 | C20 | C27 | 22.0° | 145.2° |
| C19 | C20 | C21 | C27 | 175.9° | 179.8° |
| C19 | C20 | C21 | N22 | 177.4° | 180.0° |
| C19 | C20 | C27 | N26 | 177.3° | 180.0° |
| C19 | C20 | C21 | H10 | 2.6° | 0.0° |
| C19 | C20 | C27 | H18 | 2.7° | 0.1° |
| C07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C07 | C06 | C05 | C02 | 179.2° | 180.0° |
| C06 | C05 | C02 | N03 | 166.6° | 179.9° |
| C06 | C05 | C02 | O01 | 15.3° | 0.0° |
| C05 | C06 | C07 | H7 | 179.9° | 180.0° |
| C06 | C05 | C08 | H8 | 179.6° | 179.9° |
| C05 | C02 | N03 | O01 | 178.1° | 180.0° |
| C05 | C02 | N03 | C04 | 179.5° | 180.0° |
| C02 | C05 | C06 | H6 | 0.8° | 0.1° |
| C02 | C05 | C08 | H8 | 0.7° | 0.0° |
| C05 | C02 | N03 | H19 | 0.5° | 0.0° |
| C02 | N03 | C04 | H19 | 180.0° | 179.9° |
| C02 | N03 | C04 | H3 | 180.0° | 60.0° |
| C02 | N03 | C04 | H4 | 60.0° | 59.9° |
| C02 | N03 | C04 | H5 | 60.0° | 180.0° |
| C04 | N03 | C02 | O01 | 1.4° | 0.1° |
| N03 | C04 | H3 | H4 | 120.0° | 119.9° |
| N03 | C04 | H3 | H5 | 120.0° | 120.0° |
| N03 | C04 | H4 | H5 | 120.0° | 120.1° |
| C20 | C21 | N22 | H10 | 180.0° | 180.0° |
| C21 | C20 | C27 | N26 | 1.3° | 0.2° |
| C20 | C21 | N22 | N26 | 1.2° | 0.1° |
| C20 | C21 | N22 | C23 | 179.6° | 180.0° |
| C21 | C20 | C27 | H18 | 178.7° | 179.7° |
| C27 | C20 | C21 | N22 | 1.5° | 0.2° |
| C20 | C27 | N26 | H18 | 180.0° | 179.9° |
| C20 | C27 | N26 | N22 | 0.7° | 0.1° |
| C27 | C20 | C21 | H10 | 178.5° | 179.8° |
| O01 | C02 | N03 | H19 | 178.6° | 180.0° |
| C21 | N22 | N26 | C27 | 0.3° | 0.0° |
| C21 | N22 | N26 | C23 | 179.3° | 179.9° |
| C21 | N22 | C23 | C24 | 104.9° | 125.0° |
| C21 | N22 | C23 | H11 | 14.9° | 5.1° |
| C21 | N22 | C23 | H12 | 135.3° | 115.0° |
| C27 | N26 | N22 | C23 | 179.6° | 179.9° |
| C25 | C24 | C23 | N22 | 51.7° | 180.0° |
| C25 | C24 | C23 | H13 | 120.8° | 120.0° |
| C25 | C24 | C23 | H14 | 120.7° | 120.0° |
| C25 | C24 | C23 | H11 | 68.1° | 60.0° |
| C25 | C24 | C23 | H12 | 171.5° | 60.0° |
| C25 | C24 | H13 | H14 | 117.6° | 119.9° |
| C24 | C25 | H15 | H16 | 120.0° | 119.9° |
| C24 | C25 | H15 | H17 | 120.0° | 120.0° |
| C24 | C25 | H16 | H17 | 120.0° | 120.0° |
| N26 | N22 | C23 | C24 | 74.2° | 54.9° |
| N26 | N22 | C21 | H10 | 178.8° | 179.8° |
| N26 | N22 | C23 | H11 | 166.0° | 174.8° |
| N26 | N22 | C23 | H12 | 45.6° | 65.2° |
| N22 | N26 | C27 | H18 | 179.3° | 179.8° |
| N22 | C23 | C24 | H11 | 119.8° | 120.0° |
| N22 | C23 | C24 | H12 | 119.8° | 120.0° |
| C23 | N22 | C21 | H10 | 0.4° | 0.0° |
| N22 | C23 | H11 | H12 | 120.7° | 120.0° |
| N22 | C23 | C24 | H13 | 69.0° | 60.0° |
| N22 | C23 | C24 | H14 | 172.4° | 60.0° |
| C24 | C23 | H11 | H12 | 120.6° | 120.0° |
| C23 | C24 | H13 | H14 | 117.7° | 120.0° |
| C23 | C24 | C25 | H15 | 180.0° | 59.9° |
| C23 | C24 | C25 | H16 | 60.0° | 60.0° |
| C23 | C24 | C25 | H17 | 60.0° | 180.0° |
| H1 | C16 | C17 | H2 | 0.3° | 0.0° |
| H2 | C17 | N18 | H21 | 0.1° | 0.3° |
| H3 | C04 | H4 | H5 | 120.0° | 120.0° |
| H3 | C04 | N03 | H19 | 0.0° | 120.0° |
| H4 | C04 | N03 | H19 | 120.0° | 120.0° |
| H5 | C04 | N03 | H19 | 120.0° | 0.0° |
| H6 | C06 | C07 | H7 | 0.1° | 0.1° |
| H8 | C08 | C09 | H9 | 0.2° | 0.1° |
| H11 | C23 | C24 | H13 | 171.2° | 59.9° |
| H11 | C23 | C24 | H14 | 52.7° | 180.0° |
| H12 | C23 | C24 | H13 | 50.8° | 180.0° |
| H12 | C23 | C24 | H14 | 67.7° | 60.0° |
| H13 | C24 | C25 | H15 | 59.3° | 180.0° |
| H13 | C24 | C25 | H16 | 60.8° | 60.1° |
| H13 | C24 | C25 | H17 | 179.2° | 60.0° |
| H14 | C24 | C25 | H15 | 59.2° | 60.0° |
| H14 | C24 | C25 | H16 | 179.3° | 180.0° |
| H14 | C24 | C25 | H17 | 60.7° | 60.0° |
| H15 | C25 | H16 | H17 | 120.0° | 120.1° |
