4XQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C25 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.62Å | |
| C25 | N9 | sing | 1.46Å | 1.45Å | |
| N9 | C24 | sing | 1.35Å | 1.35Å | Aromatic |
| N9 | N11 | sing | 1.29Å | 1.30Å | Aromatic |
| C24 | C23 | doub | 1.35Å | 1.36Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.30Å | Aromatic |
| N12 | C23 | sing | 1.34Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.41Å | |
| C31 | C14 | sing | 1.53Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.47Å | |
| C21 | C20 | sing | 1.53Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C15 | N6 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | sing | 1.53Å | 1.45Å | |
| N6 | C16 | sing | 1.35Å | 1.40Å | Aromatic |
| N6 | N8 | sing | 1.29Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.39Å | Aromatic |
| N8 | N7 | doub | 1.29Å | 1.28Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.48Å | |
| C17 | N7 | sing | 1.34Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.47Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å | |
| C31 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C30 | C29 | 114.9° | 109.5° |
| C30 | C25 | N9 | 114.3° | 109.5° |
| C30 | C25 | H17 | 108.2° | 109.5° |
| C30 | C25 | H18 | 108.2° | 109.4° |
| C25 | C30 | H22 | 108.1° | 109.5° |
| C25 | C30 | H23 | 108.1° | 109.5° |
| C30 | C29 | H19 | 109.5° | 109.5° |
| C30 | C29 | H20 | 109.5° | 109.5° |
| C30 | C29 | H21 | 109.5° | 109.4° |
| C29 | C30 | H22 | 108.1° | 109.5° |
| C29 | C30 | H23 | 108.1° | 109.5° |
| C25 | N9 | C24 | 130.7° | 125.9° |
| C25 | N9 | N11 | 118.2° | 125.9° |
| N9 | C25 | H17 | 108.2° | 109.5° |
| N9 | C25 | H18 | 108.3° | 109.5° |
| C24 | N9 | N11 | 111.0° | 108.2° |
| N9 | C24 | C23 | 105.0° | 106.2° |
| N9 | C24 | H16 | 127.5° | 126.9° |
| N9 | N11 | N12 | 107.3° | 110.2° |
| C24 | C23 | N12 | 106.7° | 106.5° |
| C24 | C23 | C22 | 135.8° | 126.8° |
| C23 | C24 | H16 | 127.5° | 126.9° |
| N11 | N12 | C23 | 109.9° | 108.9° |
| N12 | C23 | C22 | 116.9° | 126.7° |
| C23 | C22 | C21 | 113.7° | 109.5° |
| C23 | C22 | H14 | 108.4° | 109.4° |
| C23 | C22 | H15 | 108.4° | 109.5° |
| C31 | C14 | C15 | 112.9° | 109.4° |
| C31 | C14 | H1 | 108.6° | 109.5° |
| C31 | C14 | H2 | 108.6° | 109.4° |
| C14 | C31 | H24 | 109.5° | 109.5° |
| C14 | C31 | H25 | 109.5° | 109.4° |
| C14 | C31 | H26 | 109.5° | 109.5° |
| C22 | C21 | C20 | 111.3° | 109.5° |
| C22 | C21 | H12 | 109.0° | 109.5° |
| C22 | C21 | H13 | 109.0° | 109.5° |
| C21 | C22 | H14 | 108.4° | 109.5° |
| C21 | C22 | H15 | 108.4° | 109.5° |
| C21 | C20 | C19 | 110.6° | 109.5° |
| C21 | C20 | H10 | 109.2° | 109.5° |
| C21 | C20 | H11 | 109.2° | 109.5° |
| C20 | C21 | H12 | 109.0° | 109.4° |
| C20 | C21 | H13 | 109.0° | 109.4° |
| C14 | C15 | N6 | 109.4° | 109.4° |
| C15 | C14 | H1 | 108.6° | 109.5° |
| C15 | C14 | H2 | 108.6° | 109.4° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C15 | N6 | C16 | 127.2° | 125.9° |
| C15 | N6 | N8 | 121.5° | 125.8° |
| N6 | C15 | H3 | 109.5° | 109.4° |
| N6 | C15 | H4 | 109.5° | 109.5° |
| C20 | C19 | C18 | 109.1° | 109.5° |
| C20 | C19 | H8 | 109.6° | 109.5° |
| C20 | C19 | H9 | 109.6° | 109.5° |
| C19 | C20 | H10 | 109.2° | 109.4° |
| C19 | C20 | H11 | 109.2° | 109.5° |
| C16 | N6 | N8 | 111.3° | 108.3° |
| N6 | C16 | C17 | 103.6° | 106.2° |
| N6 | C16 | H5 | 128.2° | 126.9° |
| N6 | N8 | N7 | 107.1° | 110.2° |
| C16 | C17 | N7 | 107.0° | 106.5° |
| C16 | C17 | C18 | 129.0° | 126.7° |
| C17 | C16 | H5 | 128.2° | 126.9° |
| N8 | N7 | C17 | 111.1° | 108.9° |
| C19 | C18 | C17 | 109.8° | 109.5° |
| C19 | C18 | H6 | 109.4° | 109.5° |
| C19 | C18 | H7 | 109.4° | 109.5° |
| C18 | C19 | H8 | 109.6° | 109.5° |
| C18 | C19 | H9 | 109.6° | 109.5° |
| N7 | C17 | C18 | 124.0° | 126.8° |
| C17 | C18 | H6 | 109.4° | 109.5° |
| C17 | C18 | H7 | 109.4° | 109.5° |
| H1 | C14 | H2 | 109.5° | 109.6° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.4° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.5° |
| H19 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.5° | 109.4° |
| H22 | C30 | H23 | 109.4° | 109.4° |
| H24 | C31 | H25 | 109.5° | 109.4° |
| H24 | C31 | H26 | 109.4° | 109.5° |
| H25 | C31 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C30 | C29 | H22 | 120.8° | 120.0° |
| C25 | C30 | C29 | H23 | 120.8° | 120.0° |
| C30 | C25 | N9 | H17 | 120.7° | 120.0° |
| C30 | C25 | N9 | H18 | 120.7° | 120.0° |
| C30 | C25 | N9 | C24 | 120.9° | 125.0° |
| C30 | C25 | N9 | N11 | 58.0° | 55.0° |
| C30 | C25 | H17 | H18 | 117.8° | 120.0° |
| C25 | C30 | C29 | H19 | 180.0° | 60.0° |
| C25 | C30 | C29 | H20 | 60.0° | 179.9° |
| C25 | C30 | C29 | H21 | 60.0° | 60.0° |
| C25 | C30 | H22 | H23 | 117.5° | 120.0° |
| C29 | C30 | C25 | N9 | 69.9° | 180.0° |
| C29 | C30 | C25 | H17 | 50.8° | 60.0° |
| C29 | C30 | C25 | H18 | 169.3° | 60.0° |
| C30 | C29 | H19 | H20 | 120.0° | 120.0° |
| C30 | C29 | H19 | H21 | 120.0° | 120.0° |
| C30 | C29 | H20 | H21 | 120.0° | 119.9° |
| C29 | C30 | H22 | H23 | 117.5° | 120.0° |
| C25 | N9 | C24 | N11 | 178.9° | 180.0° |
| C25 | N9 | C24 | C23 | 175.7° | 180.0° |
| C25 | N9 | N11 | N12 | 177.4° | 179.7° |
| C25 | N9 | C24 | H16 | 4.3° | 0.1° |
| N9 | C25 | H17 | H18 | 117.8° | 120.0° |
| N9 | C25 | C30 | H22 | 50.9° | 59.9° |
| N9 | C25 | C30 | H23 | 169.3° | 60.0° |
| N9 | C24 | C23 | H16 | 180.0° | 179.9° |
| C24 | N9 | N11 | N12 | 1.7° | 0.3° |
| N9 | C24 | C23 | N12 | 3.4° | 0.2° |
| N9 | C24 | C23 | C22 | 166.9° | 180.0° |
| C24 | N9 | C25 | H17 | 0.2° | 115.0° |
| C24 | N9 | C25 | H18 | 118.4° | 5.0° |
| N11 | N9 | C24 | C23 | 3.2° | 0.0° |
| N9 | N11 | N12 | C23 | 0.6° | 0.5° |
| N11 | N9 | C24 | H16 | 176.8° | 180.0° |
| N11 | N9 | C25 | H17 | 178.7° | 65.0° |
| N11 | N9 | C25 | H18 | 62.7° | 175.0° |
| C24 | C23 | N12 | N11 | 2.6° | 0.4° |
| C24 | C23 | N12 | C22 | 172.4° | 179.8° |
| C24 | C23 | C22 | C21 | 62.7° | 125.0° |
| C24 | C23 | C22 | H14 | 176.7° | 5.0° |
| C24 | C23 | C22 | H15 | 58.0° | 115.0° |
| N11 | N12 | C23 | C22 | 169.9° | 179.8° |
| N12 | C23 | C22 | C21 | 127.8° | 55.3° |
| N12 | C23 | C22 | H14 | 7.1° | 175.3° |
| N12 | C23 | C22 | H15 | 111.6° | 64.7° |
| N12 | C23 | C24 | H16 | 176.6° | 179.7° |
| C23 | C22 | C21 | H14 | 120.6° | 120.0° |
| C23 | C22 | C21 | H15 | 120.6° | 120.0° |
| C23 | C22 | C21 | C20 | 128.6° | 180.0° |
| C23 | C22 | C21 | H12 | 8.3° | 60.0° |
| C23 | C22 | C21 | H13 | 111.2° | 60.0° |
| C23 | C22 | H14 | H15 | 118.1° | 120.0° |
| C22 | C23 | C24 | H16 | 13.1° | 0.1° |
| C31 | C14 | C15 | H1 | 120.5° | 120.0° |
| C31 | C14 | C15 | H2 | 120.5° | 119.9° |
| C31 | C14 | C15 | N6 | 158.6° | 180.0° |
| C31 | C14 | H1 | H2 | 118.4° | 120.0° |
| C31 | C14 | C15 | H3 | 38.6° | 60.1° |
| C31 | C14 | C15 | H4 | 81.4° | 60.0° |
| C14 | C31 | H24 | H25 | 120.0° | 119.9° |
| C14 | C31 | H24 | H26 | 120.0° | 120.0° |
| C14 | C31 | H25 | H26 | 120.0° | 120.0° |
| C22 | C21 | C20 | H12 | 120.3° | 120.0° |
| C22 | C21 | C20 | H13 | 120.2° | 120.0° |
| C22 | C21 | C20 | C19 | 105.1° | 180.0° |
| C22 | C21 | C20 | H10 | 15.1° | 60.0° |
| C22 | C21 | C20 | H11 | 134.8° | 60.0° |
| C22 | C21 | H12 | H13 | 119.2° | 120.1° |
| C21 | C22 | H14 | H15 | 118.1° | 120.0° |
| C21 | C20 | C19 | H10 | 120.2° | 120.0° |
| C21 | C20 | C19 | H11 | 120.2° | 120.0° |
| C21 | C20 | C19 | C18 | 152.4° | 180.0° |
| C21 | C20 | C19 | H8 | 87.6° | 60.0° |
| C21 | C20 | C19 | H9 | 32.5° | 60.0° |
| C21 | C20 | H10 | H11 | 119.5° | 120.0° |
| C20 | C21 | H12 | H13 | 119.2° | 119.9° |
| C20 | C21 | C22 | H14 | 110.8° | 60.0° |
| C20 | C21 | C22 | H15 | 7.9° | 60.0° |
| C14 | C15 | N6 | H3 | 120.0° | 120.0° |
| C14 | C15 | N6 | H4 | 120.0° | 120.0° |
| C14 | C15 | N6 | C16 | 44.0° | 125.0° |
| C14 | C15 | N6 | N8 | 137.8° | 55.0° |
| C15 | C14 | H1 | H2 | 118.5° | 120.0° |
| C14 | C15 | H3 | H4 | 120.0° | 120.1° |
| C15 | C14 | C31 | H24 | 180.0° | 60.1° |
| C15 | C14 | C31 | H25 | 60.0° | 180.0° |
| C15 | C14 | C31 | H26 | 60.0° | 60.0° |
| C15 | N6 | C16 | N8 | 178.4° | 179.9° |
| C15 | N6 | C16 | C17 | 177.3° | 180.0° |
| C15 | N6 | N8 | N7 | 177.9° | 179.7° |
| N6 | C15 | C14 | H1 | 80.9° | 60.0° |
| N6 | C15 | C14 | H2 | 38.1° | 60.1° |
| N6 | C15 | H3 | H4 | 120.0° | 120.0° |
| C15 | N6 | C16 | H5 | 2.7° | 0.4° |
| C20 | C19 | C18 | H8 | 119.9° | 120.0° |
| C20 | C19 | C18 | H9 | 119.9° | 120.0° |
| C20 | C19 | C18 | C17 | 67.7° | 180.0° |
| C20 | C19 | C18 | H6 | 172.3° | 60.0° |
| C20 | C19 | C18 | H7 | 52.4° | 60.0° |
| C20 | C19 | H8 | H9 | 120.2° | 120.0° |
| C19 | C20 | H10 | H11 | 119.5° | 120.0° |
| C19 | C20 | C21 | H12 | 134.7° | 60.0° |
| C19 | C20 | C21 | H13 | 15.2° | 60.0° |
| N6 | C16 | C17 | H5 | 180.0° | 179.6° |
| C16 | N6 | N8 | N7 | 0.6° | 0.3° |
| N6 | C16 | C17 | N7 | 1.0° | 0.3° |
| N6 | C16 | C17 | C18 | 176.5° | 179.7° |
| C16 | N6 | C15 | H3 | 164.0° | 5.1° |
| C16 | N6 | C15 | H4 | 76.0° | 114.9° |
| N8 | N6 | C16 | C17 | 1.0° | 0.0° |
| N6 | N8 | N7 | C17 | 0.1° | 0.5° |
| N8 | N6 | C15 | H3 | 17.7° | 175.0° |
| N8 | N6 | C15 | H4 | 102.3° | 65.0° |
| N8 | N6 | C16 | H5 | 178.9° | 179.7° |
| C16 | C17 | N7 | N8 | 0.7° | 0.5° |
| C16 | C17 | C18 | C19 | 106.9° | 125.0° |
| C16 | C17 | N7 | C18 | 177.7° | 180.0° |
| C16 | C17 | C18 | H6 | 133.0° | 115.0° |
| C16 | C17 | C18 | H7 | 13.1° | 5.0° |
| N8 | N7 | C17 | C18 | 177.0° | 179.5° |
| C19 | C18 | C17 | N7 | 70.2° | 55.0° |
| C19 | C18 | C17 | H6 | 120.1° | 120.0° |
| C19 | C18 | C17 | H7 | 120.1° | 120.0° |
| C19 | C18 | H6 | H7 | 119.9° | 120.0° |
| C18 | C19 | H8 | H9 | 120.2° | 120.0° |
| C18 | C19 | C20 | H10 | 32.3° | 60.0° |
| C18 | C19 | C20 | H11 | 87.4° | 60.0° |
| N7 | C17 | C16 | H5 | 178.9° | 179.9° |
| N7 | C17 | C18 | H6 | 49.8° | 65.0° |
| N7 | C17 | C18 | H7 | 169.7° | 175.0° |
| C18 | C17 | C16 | H5 | 3.5° | 0.1° |
| C17 | C18 | H6 | H7 | 119.8° | 120.0° |
| C17 | C18 | C19 | H8 | 52.3° | 60.0° |
| C17 | C18 | C19 | H9 | 172.4° | 60.0° |
| H1 | C14 | C15 | H3 | 159.1° | 59.9° |
| H1 | C14 | C15 | H4 | 39.1° | 180.0° |
| H1 | C14 | C31 | H24 | 59.5° | 59.9° |
| H1 | C14 | C31 | H25 | 60.5° | 60.0° |
| H1 | C14 | C31 | H26 | 179.5° | 180.0° |
| H2 | C14 | C15 | H3 | 81.9° | 180.0° |
| H2 | C14 | C15 | H4 | 158.1° | 59.9° |
| H2 | C14 | C31 | H24 | 59.5° | 180.0° |
| H2 | C14 | C31 | H25 | 179.5° | 60.1° |
| H2 | C14 | C31 | H26 | 60.5° | 59.9° |
| H6 | C18 | C19 | H8 | 67.8° | NaN° |
| H6 | C18 | C19 | H9 | 52.4° | 60.0° |
| H7 | C18 | C19 | H8 | 172.3° | 60.0° |
| H7 | C18 | C19 | H9 | 67.5° | 180.0° |
| H8 | C19 | C20 | H10 | 152.2° | 180.0° |
| H8 | C19 | C20 | H11 | 32.5° | 60.0° |
| H9 | C19 | C20 | H10 | 87.6° | 60.0° |
| H9 | C19 | C20 | H11 | 152.7° | 180.0° |
| H10 | C20 | C21 | H12 | 105.2° | 179.9° |
| H10 | C20 | C21 | H13 | 135.3° | 60.0° |
| H11 | C20 | C21 | H12 | 14.5° | 60.0° |
| H11 | C20 | C21 | H13 | 105.0° | 180.0° |
| H12 | C21 | C22 | H14 | 128.9° | 180.0° |
| H12 | C21 | C22 | H15 | 112.3° | 60.0° |
| H13 | C21 | C22 | H14 | 9.4° | 59.9° |
| H13 | C21 | C22 | H15 | 128.2° | 179.9° |
| H17 | C25 | C30 | H22 | 171.6° | 179.9° |
| H17 | C25 | C30 | H23 | 70.0° | 60.0° |
| H18 | C25 | C30 | H22 | 69.9° | 60.0° |
| H18 | C25 | C30 | H23 | 48.5° | 180.0° |
| H19 | C29 | H20 | H21 | 120.0° | 120.0° |
| H19 | C29 | C30 | H22 | 59.1° | 60.0° |
| H19 | C29 | C30 | H23 | 59.2° | 180.0° |
| H20 | C29 | C30 | H22 | 179.2° | 60.0° |
| H20 | C29 | C30 | H23 | 60.8° | 59.9° |
| H21 | C29 | C30 | H22 | 60.8° | 180.0° |
| H21 | C29 | C30 | H23 | 179.2° | 60.0° |
| H24 | C31 | H25 | H26 | 119.9° | 120.0° |
