3YX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | N7 | sing | 1.47Å | 1.42Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N7 | C17 | sing | 1.38Å | 1.32Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N8 | sing | 1.47Å | 1.47Å | |
| C17 | N18 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | N16 | sing | 1.33Å | 1.32Å | Aromatic |
| C12 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.33Å | 1.32Å | Aromatic |
| C9 | N13 | sing | 1.40Å | 1.35Å | |
| C9 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| N16 | N15 | doub | 1.29Å | 1.32Å | Aromatic |
| C19 | N13 | sing | 1.38Å | 1.35Å | |
| C19 | C14 | doub | 1.41Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.46Å | 1.52Å | Aromatic |
| C22 | N26 | sing | 1.38Å | 1.31Å | Aromatic |
| N15 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C20 | sing | 1.47Å | 1.50Å | |
| C24 | C25 | doub | 1.34Å | 1.32Å | Aromatic |
| N26 | C25 | sing | 1.37Å | 1.30Å | Aromatic |
| C20 | O21 | doub | 1.22Å | 1.17Å | |
| C20 | N27 | sing | 1.35Å | 1.30Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| N8 | H16 | sing | 1.01Å | 1.00Å | |
| N8 | H17 | sing | 1.01Å | 1.00Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| N13 | H20 | sing | 0.97Å | 1.00Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å | |
| N27 | H22 | sing | 0.97Å | 1.00Å | |
| N27 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 109.5° | 109.5° |
| C1 | C6 | C5 | 110.4° | 109.4° |
| C6 | C1 | H1 | 109.5° | 109.4° |
| C6 | C1 | H2 | 109.4° | 109.5° |
| C1 | C6 | H13 | 109.2° | 109.5° |
| C1 | C6 | H14 | 109.2° | 109.4° |
| C1 | C2 | C3 | 112.1° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C1 | C2 | H3 | 108.8° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.4° |
| C6 | C5 | N7 | 110.3° | 109.5° |
| C6 | C5 | C4 | 109.6° | 109.4° |
| C6 | C5 | H12 | 108.4° | 109.4° |
| C5 | C6 | H13 | 109.2° | 109.5° |
| C5 | C6 | H14 | 109.2° | 109.5° |
| C2 | C3 | C4 | 112.7° | 109.5° |
| C3 | C2 | H3 | 108.8° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.5° |
| C2 | C3 | H5 | 108.7° | 109.5° |
| C2 | C3 | H6 | 108.7° | 109.5° |
| N7 | C5 | C4 | 110.5° | 109.5° |
| C5 | N7 | C17 | 122.9° | 120.0° |
| N7 | C5 | H12 | 109.9° | 109.5° |
| C5 | N7 | H15 | 106.0° | 120.0° |
| C5 | C4 | C3 | 107.6° | 109.5° |
| C5 | C4 | N8 | 112.5° | 109.4° |
| C5 | C4 | H11 | 108.8° | 109.4° |
| C4 | C5 | H12 | 108.1° | 109.5° |
| C3 | C4 | N8 | 109.1° | 109.5° |
| C4 | C3 | H5 | 108.6° | 109.5° |
| C4 | C3 | H6 | 108.7° | 109.5° |
| C3 | C4 | H11 | 109.1° | 109.5° |
| N7 | C17 | N18 | 119.1° | 119.5° |
| N7 | C17 | N16 | 122.3° | 119.5° |
| C17 | N7 | H15 | 106.0° | 120.0° |
| C10 | C11 | C12 | 122.5° | 120.6° |
| C11 | C10 | C9 | 121.3° | 120.6° |
| C10 | C11 | H7 | 118.8° | 119.7° |
| C11 | C10 | H19 | 119.3° | 119.7° |
| C11 | C12 | C23 | 116.2° | 120.0° |
| C12 | C11 | H7 | 118.8° | 119.7° |
| C11 | C12 | H8 | 121.9° | 120.0° |
| C10 | C9 | N13 | 127.3° | 120.2° |
| C10 | C9 | C22 | 115.1° | 119.6° |
| C9 | C10 | H19 | 119.4° | 119.7° |
| N8 | C4 | H11 | 109.7° | 109.5° |
| C4 | N8 | H16 | 109.5° | 111.0° |
| C4 | N8 | H17 | 109.4° | 111.1° |
| N18 | C17 | N16 | 118.6° | 121.1° |
| C17 | N18 | C19 | 122.0° | 119.5° |
| C17 | N16 | N15 | 122.2° | 121.5° |
| C12 | C23 | C22 | 121.1° | 119.9° |
| C12 | C23 | C24 | 136.3° | 134.1° |
| C23 | C12 | H8 | 121.9° | 120.0° |
| N18 | C19 | N13 | 120.1° | 120.7° |
| N18 | C19 | C14 | 118.6° | 118.6° |
| N13 | C9 | C22 | 117.6° | 120.1° |
| C9 | N13 | C19 | 127.8° | 120.0° |
| C9 | N13 | H20 | 116.1° | 120.1° |
| C9 | C22 | C23 | 123.8° | 119.3° |
| C9 | C22 | N26 | 126.8° | 133.5° |
| N16 | N15 | C14 | 119.4° | 120.4° |
| N13 | C19 | C14 | 121.3° | 120.7° |
| C19 | N13 | H20 | 116.1° | 120.0° |
| C19 | C14 | N15 | 119.2° | 118.9° |
| C19 | C14 | C20 | 122.9° | 120.6° |
| C22 | C23 | C24 | 102.6° | 106.0° |
| C23 | C22 | N26 | 109.4° | 107.2° |
| C23 | C24 | C25 | 105.4° | 107.1° |
| C23 | C24 | H9 | 127.3° | 126.5° |
| C22 | N26 | C25 | 112.2° | 109.8° |
| C22 | N26 | H21 | 123.9° | 125.1° |
| N15 | C14 | C20 | 117.9° | 120.5° |
| C14 | C20 | O21 | 120.7° | 119.9° |
| C14 | C20 | N27 | 115.9° | 120.0° |
| C24 | C25 | N26 | 110.4° | 109.9° |
| C25 | C24 | H9 | 127.3° | 126.5° |
| C24 | C25 | H10 | 124.8° | 125.1° |
| N26 | C25 | H10 | 124.8° | 125.0° |
| C25 | N26 | H21 | 123.9° | 125.1° |
| O21 | C20 | N27 | 123.4° | 120.0° |
| C20 | N27 | H22 | 120.0° | 120.1° |
| C20 | N27 | H23 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H16 | N8 | H17 | 109.5° | 111.0° |
| H22 | N27 | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 120.0° | 120.0° |
| C6 | C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | H13 | 120.1° | 120.0° |
| C1 | C6 | C5 | H14 | 120.1° | 119.9° |
| C6 | C1 | C2 | C3 | 54.1° | 60.0° |
| C1 | C6 | C5 | N7 | 175.8° | 60.0° |
| C1 | C6 | C5 | C4 | 62.3° | 60.0° |
| C6 | C1 | H1 | H2 | 120.0° | 120.0° |
| C6 | C1 | C2 | H3 | 66.3° | 179.9° |
| C6 | C1 | C2 | H4 | 174.5° | 60.0° |
| C1 | C6 | C5 | H12 | 55.5° | 180.0° |
| C1 | C6 | H13 | H14 | 119.6° | 120.0° |
| C2 | C1 | C6 | C5 | 58.0° | 60.0° |
| C1 | C2 | C3 | H3 | 120.4° | 120.0° |
| C1 | C2 | C3 | H4 | 120.4° | 119.9° |
| C1 | C2 | C3 | C4 | 55.1° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H3 | H4 | 118.8° | 119.9° |
| C1 | C2 | C3 | H5 | 175.6° | 60.1° |
| C1 | C2 | C3 | H6 | 65.4° | 180.0° |
| C2 | C1 | C6 | H13 | 178.2° | 60.0° |
| C2 | C1 | C6 | H14 | 62.1° | 180.0° |
| C6 | C5 | N7 | C4 | 121.3° | 120.0° |
| C6 | C5 | N7 | H12 | 119.4° | 120.0° |
| C6 | C5 | C4 | H12 | 117.9° | 119.9° |
| C6 | C5 | C4 | C3 | 59.9° | 60.1° |
| C6 | C5 | N7 | C17 | 149.7° | 85.0° |
| C6 | C5 | C4 | N8 | 60.4° | 180.0° |
| C5 | C6 | C1 | H1 | 178.0° | 180.0° |
| C5 | C6 | C1 | H2 | 61.9° | 59.9° |
| C6 | C5 | C4 | H11 | 177.9° | 60.0° |
| C5 | C6 | H13 | H14 | 119.6° | 120.0° |
| C6 | C5 | N7 | H15 | 27.8° | 95.0° |
| C2 | C3 | C4 | C5 | 56.8° | 60.0° |
| C2 | C3 | C4 | H5 | 120.5° | 120.0° |
| C2 | C3 | C4 | H6 | 120.5° | 120.0° |
| C2 | C3 | C4 | N8 | 65.5° | 180.0° |
| C3 | C2 | C1 | H1 | 174.1° | 180.0° |
| C3 | C2 | C1 | H2 | 65.9° | 60.0° |
| C3 | C2 | H3 | H4 | 118.8° | 120.0° |
| C2 | C3 | H5 | H6 | 118.5° | 120.0° |
| C2 | C3 | C4 | H11 | 174.6° | 60.0° |
| N7 | C5 | C4 | H12 | 120.3° | 120.0° |
| N7 | C5 | C4 | C3 | 178.4° | 60.0° |
| C5 | N7 | C17 | H15 | 121.9° | 180.0° |
| N7 | C5 | C4 | N8 | 61.4° | 60.0° |
| C5 | N7 | C17 | N18 | 6.8° | 180.0° |
| C5 | N7 | C17 | N16 | 171.6° | 0.3° |
| N7 | C5 | C4 | H11 | 60.3° | 180.0° |
| N7 | C5 | C6 | H13 | 55.7° | 180.0° |
| N7 | C5 | C6 | H14 | 64.0° | 60.0° |
| C5 | C4 | C3 | N8 | 122.3° | 120.0° |
| C5 | C4 | C3 | H11 | 117.8° | 120.0° |
| C4 | C5 | N7 | C17 | 88.9° | 155.0° |
| C5 | C4 | N8 | H11 | 121.2° | 120.0° |
| C5 | C4 | C3 | H5 | 177.2° | 60.0° |
| C5 | C4 | C3 | H6 | 63.7° | 180.0° |
| C4 | C5 | C6 | H13 | 177.5° | 60.0° |
| C4 | C5 | C6 | H14 | 57.8° | 180.0° |
| C4 | C5 | N7 | H15 | 149.2° | 25.0° |
| C5 | C4 | N8 | H16 | 180.0° | 180.0° |
| C5 | C4 | N8 | H17 | 60.0° | 56.0° |
| C3 | C4 | N8 | H11 | 119.5° | 120.1° |
| C4 | C3 | C2 | H3 | 65.3° | 180.0° |
| C4 | C3 | C2 | H4 | 175.5° | 59.9° |
| C4 | C3 | H5 | H6 | 118.5° | 120.0° |
| C3 | C4 | C5 | H12 | 58.1° | 180.0° |
| C3 | C4 | N8 | H16 | 60.7° | 60.0° |
| C3 | C4 | N8 | H17 | 179.3° | 176.0° |
| N7 | C17 | N18 | N16 | 178.4° | 179.7° |
| N7 | C17 | N18 | C19 | 179.9° | 180.0° |
| N7 | C17 | N16 | N15 | 178.8° | 180.0° |
| C17 | N7 | C5 | H12 | 30.3° | 35.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | H19 | 180.0° | 179.9° |
| C10 | C11 | C12 | C23 | 1.2° | 0.1° |
| C11 | C10 | C9 | N13 | 179.8° | 180.0° |
| C11 | C10 | C9 | C22 | 3.3° | 0.1° |
| C10 | C11 | C12 | H8 | 178.8° | 180.0° |
| C12 | C11 | C10 | C9 | 3.2° | 0.1° |
| C11 | C12 | C23 | H8 | 180.0° | 180.0° |
| C11 | C12 | C23 | C22 | 0.5° | 0.0° |
| C11 | C12 | C23 | C24 | 179.9° | 180.0° |
| C12 | C11 | C10 | H19 | 176.8° | 180.0° |
| C10 | C9 | N13 | C22 | 176.5° | 179.9° |
| C10 | C9 | N13 | C19 | 22.8° | 11.8° |
| C10 | C9 | C22 | C23 | 1.7° | 0.1° |
| C10 | C9 | C22 | N26 | 179.7° | 180.0° |
| C9 | C10 | C11 | H7 | 176.8° | 179.7° |
| C10 | C9 | N13 | H20 | 157.2° | 168.3° |
| N8 | C4 | C3 | H5 | 54.9° | 59.9° |
| N8 | C4 | C3 | H6 | 174.0° | 60.0° |
| N8 | C4 | C5 | H12 | 178.3° | 60.0° |
| C4 | N8 | H16 | H17 | 120.0° | 124.0° |
| N18 | C17 | N16 | N15 | 0.4° | 0.4° |
| C17 | N18 | C19 | N13 | 177.8° | 180.0° |
| C17 | N18 | C19 | C14 | 1.4° | 0.1° |
| N18 | C17 | N7 | H15 | 115.1° | 0.1° |
| N16 | C17 | N18 | C19 | 1.4° | 0.4° |
| C17 | N16 | N15 | C14 | 0.5° | 0.0° |
| N16 | C17 | N7 | H15 | 66.5° | 179.7° |
| C12 | C23 | C22 | C9 | 0.2° | 0.1° |
| C12 | C23 | C22 | C24 | 179.8° | 179.9° |
| C12 | C23 | C22 | N26 | 178.7° | 180.0° |
| C12 | C23 | C24 | C25 | 178.3° | 180.0° |
| C23 | C12 | C11 | H7 | 178.8° | 179.7° |
| C12 | C23 | C24 | H9 | 1.7° | 0.1° |
| N18 | C19 | N13 | C9 | 9.8° | 6.6° |
| N18 | C19 | N13 | C14 | 176.2° | 180.0° |
| N18 | C19 | C14 | N15 | 0.5° | 0.3° |
| N18 | C19 | C14 | C20 | 179.1° | 180.0° |
| N18 | C19 | N13 | H20 | 170.2° | 173.4° |
| C9 | N13 | C19 | H20 | 180.0° | 180.0° |
| C9 | N13 | C19 | C14 | 166.5° | 173.4° |
| N13 | C9 | C22 | C23 | 178.5° | 180.0° |
| N13 | C9 | C22 | N26 | 2.8° | 0.1° |
| N13 | C9 | C10 | H19 | 0.2° | 0.1° |
| C22 | C9 | N13 | C19 | 160.7° | 168.3° |
| C9 | C22 | C23 | N26 | 178.9° | 180.0° |
| C9 | C22 | C23 | C24 | 180.0° | 180.0° |
| C9 | C22 | N26 | C25 | 179.2° | 180.0° |
| C22 | C9 | C10 | H19 | 176.7° | 180.0° |
| C22 | C9 | N13 | H20 | 19.3° | 11.6° |
| C9 | C22 | N26 | H21 | 0.8° | 0.0° |
| N16 | N15 | C14 | C19 | 0.5° | 0.3° |
| N16 | N15 | C14 | C20 | 179.9° | 180.0° |
| N13 | C19 | C14 | N15 | 176.8° | 179.7° |
| N13 | C19 | C14 | C20 | 2.9° | 0.0° |
| C19 | C14 | N15 | C20 | 179.6° | 179.7° |
| C19 | C14 | C20 | O21 | 10.1° | 4.1° |
| C19 | C14 | C20 | N27 | 170.1° | 175.8° |
| C14 | C19 | N13 | H20 | 13.5° | 6.6° |
| C22 | C23 | C24 | C25 | 1.4° | 0.0° |
| C23 | C22 | N26 | C25 | 0.4° | 0.0° |
| C22 | C23 | C12 | H8 | 179.6° | 180.0° |
| C22 | C23 | C24 | H9 | 178.6° | 180.0° |
| C23 | C22 | N26 | H21 | 179.7° | 179.9° |
| C24 | C23 | C22 | N26 | 1.1° | 0.0° |
| C23 | C24 | C25 | H9 | 180.0° | 180.0° |
| C23 | C24 | C25 | N26 | 1.3° | 0.0° |
| C24 | C23 | C12 | H8 | 0.1° | 0.1° |
| C23 | C24 | C25 | H10 | 178.7° | 180.0° |
| C22 | N26 | C25 | C24 | 0.7° | 0.0° |
| C22 | N26 | C25 | H21 | 180.0° | 180.0° |
| C22 | N26 | C25 | H10 | 179.3° | 180.0° |
| N15 | C14 | C20 | O21 | 169.5° | 176.2° |
| N15 | C14 | C20 | N27 | 10.3° | 3.9° |
| C14 | C20 | O21 | N27 | 179.8° | 180.0° |
| C14 | C20 | N27 | H22 | 179.8° | 0.0° |
| C14 | C20 | N27 | H23 | 0.2° | 179.9° |
| C24 | C25 | N26 | H10 | 180.0° | 180.0° |
| C24 | C25 | N26 | H21 | 179.3° | 180.0° |
| N26 | C25 | C24 | H9 | 178.7° | 180.0° |
| O21 | C20 | N27 | H22 | 0.0° | 180.0° |
| O21 | C20 | N27 | H23 | 180.0° | 0.0° |
| C20 | N27 | H22 | H23 | 180.0° | 180.0° |
| H1 | C1 | C2 | H3 | 53.7° | 60.0° |
| H1 | C1 | C2 | H4 | 65.6° | 60.0° |
| H1 | C1 | C6 | H13 | 61.8° | 60.0° |
| H1 | C1 | C6 | H14 | 57.9° | 60.0° |
| H2 | C1 | C2 | H3 | 173.7° | 60.0° |
| H2 | C1 | C2 | H4 | 54.5° | 180.0° |
| H2 | C1 | C6 | H13 | 58.2° | 180.0° |
| H2 | C1 | C6 | H14 | 177.9° | 60.0° |
| H3 | C2 | C3 | H5 | 55.2° | 60.0° |
| H3 | C2 | C3 | H6 | 174.2° | 60.0° |
| H4 | C2 | C3 | H5 | 64.0° | NaN° |
| H4 | C2 | C3 | H6 | 55.0° | 60.0° |
| H5 | C3 | C4 | H11 | 64.9° | 180.0° |
| H6 | C3 | C4 | H11 | 54.1° | 60.0° |
| H7 | C11 | C12 | H8 | 1.2° | 0.3° |
| H7 | C11 | C10 | H19 | 3.2° | 0.2° |
| H9 | C24 | C25 | H10 | 1.3° | 0.0° |
| H10 | C25 | N26 | H21 | 0.7° | 0.0° |
| H11 | C4 | C5 | H12 | 60.0° | 60.0° |
| H11 | C4 | N8 | H16 | 58.8° | 60.1° |
| H11 | C4 | N8 | H17 | 61.2° | 63.9° |
| H12 | C5 | C6 | H13 | 64.7° | 60.0° |
| H12 | C5 | C6 | H14 | 175.6° | 60.1° |
| H12 | C5 | N7 | H15 | 91.6° | 145.0° |
