6ZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N11 | sing | 1.46Å | 1.47Å | |
| N11 | C1 | sing | 1.38Å | 1.37Å | |
| N7 | C8 | doub | 1.31Å | 1.37Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | N6 | sing | 1.37Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C5 | sing | 1.37Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
| C9 | BR1 | sing | 1.89Å | 2.00Å | |
| C5 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C19 | sing | 1.48Å | 1.49Å | |
| C19 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C25 | sing | 1.48Å | 1.49Å | |
| C30 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | C31 | sing | 1.48Å | 1.51Å | |
| C31 | N33 | sing | 1.35Å | 1.33Å | |
| C31 | O32 | doub | 1.22Å | 1.22Å | |
| N33 | H1 | sing | 0.97Å | 1.00Å | |
| N33 | H2 | sing | 0.97Å | 1.00Å | |
| C29 | H3 | sing | 1.08Å | 1.08Å | |
| C30 | H4 | sing | 1.08Å | 1.08Å | |
| C27 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N11 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 118.8° | 119.1° |
| C17 | C16 | N15 | 120.7° | 120.8° |
| C16 | C17 | H17 | 120.6° | 120.4° |
| C17 | C16 | H18 | 119.6° | 119.6° |
| C17 | C18 | C13 | 119.1° | 118.4° |
| C17 | C18 | H16 | 120.4° | 120.8° |
| C18 | C17 | H17 | 120.6° | 120.4° |
| C16 | N15 | C14 | 121.7° | 121.7° |
| N15 | C16 | H18 | 119.6° | 119.7° |
| N15 | C14 | C13 | 119.8° | 120.8° |
| N15 | C14 | H19 | 120.1° | 119.5° |
| C18 | C13 | C14 | 119.8° | 119.1° |
| C18 | C13 | C12 | 121.3° | 120.4° |
| C13 | C18 | H16 | 120.4° | 120.8° |
| C14 | C13 | C12 | 118.9° | 120.4° |
| C13 | C14 | H19 | 120.1° | 119.7° |
| C13 | C12 | N11 | 114.4° | 109.5° |
| C13 | C12 | H14 | 108.2° | 109.5° |
| C13 | C12 | H15 | 108.2° | 109.5° |
| C12 | N11 | C1 | 124.2° | 120.0° |
| C12 | N11 | H13 | 105.7° | 120.0° |
| N11 | C12 | H14 | 108.2° | 109.5° |
| N11 | C12 | H15 | 108.3° | 109.5° |
| N11 | C1 | N6 | 121.3° | 120.5° |
| N11 | C1 | C2 | 121.2° | 120.4° |
| C1 | N11 | H13 | 105.7° | 120.0° |
| C8 | N7 | N6 | 107.4° | 108.9° |
| N7 | C8 | C9 | 106.5° | 109.0° |
| N7 | C8 | H12 | 126.7° | 125.6° |
| N7 | N6 | C1 | 126.2° | 132.5° |
| N7 | N6 | C5 | 113.7° | 107.7° |
| N6 | C1 | C2 | 117.4° | 119.1° |
| C1 | N6 | C5 | 120.1° | 119.9° |
| C1 | C2 | C3 | 120.8° | 119.2° |
| C1 | C2 | H11 | 119.6° | 120.4° |
| C8 | C9 | C5 | 110.3° | 107.6° |
| C8 | C9 | BR1 | 124.2° | 126.2° |
| C9 | C8 | H12 | 126.7° | 125.5° |
| N6 | C5 | C9 | 102.1° | 106.8° |
| N6 | C5 | N4 | 125.2° | 120.7° |
| C2 | C3 | N4 | 119.4° | 120.1° |
| C2 | C3 | C19 | 120.5° | 119.9° |
| C3 | C2 | H11 | 119.6° | 120.4° |
| C5 | C9 | BR1 | 125.5° | 126.2° |
| C9 | C5 | N4 | 132.7° | 132.4° |
| C5 | N4 | C3 | 116.9° | 120.9° |
| N4 | C3 | C19 | 119.9° | 119.9° |
| C3 | C19 | C24 | 122.6° | 120.0° |
| C3 | C19 | C20 | 117.3° | 120.0° |
| C24 | C19 | C20 | 120.0° | 120.0° |
| C19 | C24 | C23 | 119.5° | 120.0° |
| C19 | C24 | H10 | 120.2° | 120.0° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C19 | C20 | H8 | 119.8° | 120.0° |
| C24 | C23 | C22 | 120.0° | 120.0° |
| C24 | C23 | H9 | 120.0° | 120.0° |
| C23 | C24 | H10 | 120.2° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | H7 | 120.0° | 120.0° |
| C21 | C20 | H8 | 119.9° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | C25 | 123.2° | 120.0° |
| C22 | C23 | H9 | 120.0° | 120.0° |
| C21 | C22 | C25 | 116.6° | 120.0° |
| C22 | C21 | H7 | 120.0° | 120.0° |
| C22 | C25 | C30 | 125.2° | 120.0° |
| C22 | C25 | C26 | 114.9° | 120.0° |
| C25 | C30 | C29 | 119.0° | 120.0° |
| C30 | C25 | C26 | 119.8° | 120.1° |
| C25 | C30 | H4 | 120.5° | 120.0° |
| C30 | C29 | C28 | 120.6° | 120.0° |
| C30 | C29 | H3 | 119.7° | 120.0° |
| C29 | C30 | H4 | 120.5° | 120.0° |
| C25 | C26 | C27 | 121.3° | 120.0° |
| C25 | C26 | H6 | 119.4° | 120.0° |
| C29 | C28 | C27 | 119.8° | 120.0° |
| C29 | C28 | C31 | 122.3° | 120.0° |
| C28 | C29 | H3 | 119.7° | 120.0° |
| C26 | C27 | C28 | 119.4° | 120.0° |
| C26 | C27 | H5 | 120.3° | 120.0° |
| C27 | C26 | H6 | 119.3° | 120.0° |
| C27 | C28 | C31 | 117.9° | 120.0° |
| C28 | C27 | H5 | 120.3° | 120.0° |
| C28 | C31 | N33 | 119.9° | 120.0° |
| C28 | C31 | O32 | 119.2° | 120.0° |
| N33 | C31 | O32 | 120.9° | 120.0° |
| C31 | N33 | H1 | 120.0° | 119.9° |
| C31 | N33 | H2 | 120.0° | 120.0° |
| H1 | N33 | H2 | 120.0° | 120.0° |
| H14 | C12 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | N15 | H18 | 180.0° | 180.0° |
| C17 | C16 | N15 | C14 | 0.1° | 0.3° |
| C16 | C17 | C18 | C13 | 0.7° | 0.0° |
| C16 | C17 | C18 | H16 | 179.3° | 179.9° |
| C18 | C17 | C16 | N15 | 0.2° | 0.1° |
| C17 | C18 | C13 | H16 | 180.0° | 179.9° |
| C17 | C18 | C13 | C14 | 1.1° | 0.3° |
| C17 | C18 | C13 | C12 | 180.0° | 180.0° |
| C18 | C17 | C16 | H18 | 179.8° | 180.0° |
| C16 | N15 | C14 | C13 | 0.5° | 0.6° |
| N15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | N15 | C14 | H19 | 179.5° | 180.0° |
| N15 | C14 | C13 | C18 | 1.0° | 0.5° |
| N15 | C14 | C13 | H19 | 180.0° | 179.4° |
| N15 | C14 | C13 | C12 | 179.9° | 179.7° |
| C14 | N15 | C16 | H18 | 179.9° | 179.7° |
| C18 | C13 | C14 | C12 | 178.9° | 179.8° |
| C18 | C13 | C12 | N11 | 48.9° | 90.0° |
| C18 | C13 | C12 | H14 | 169.7° | 30.0° |
| C18 | C13 | C12 | H15 | 71.8° | 150.0° |
| C13 | C18 | C17 | H17 | 179.3° | 180.0° |
| C18 | C13 | C14 | H19 | 179.0° | 180.0° |
| C14 | C13 | C12 | N11 | 132.2° | 90.2° |
| C14 | C13 | C12 | H14 | 11.4° | 149.7° |
| C14 | C13 | C12 | H15 | 107.1° | 29.8° |
| C14 | C13 | C18 | H16 | 178.9° | 179.8° |
| C13 | C12 | N11 | H14 | 120.7° | 120.1° |
| C13 | C12 | N11 | H15 | 120.7° | 120.0° |
| C13 | C12 | N11 | C1 | 104.7° | 180.0° |
| C13 | C12 | N11 | H13 | 133.2° | 0.0° |
| C13 | C12 | H14 | H15 | 117.8° | 120.0° |
| C12 | C13 | C18 | H16 | 0.0° | 0.1° |
| C12 | C13 | C14 | H19 | 0.1° | 0.3° |
| C12 | N11 | C1 | H13 | 122.0° | 180.0° |
| C12 | N11 | C1 | N6 | 178.9° | 180.0° |
| C12 | N11 | C1 | C2 | 1.2° | 0.8° |
| N11 | C12 | H14 | H15 | 117.8° | 120.0° |
| N11 | C1 | N6 | N7 | 0.5° | 0.8° |
| N11 | C1 | N6 | C2 | 179.9° | 179.2° |
| N11 | C1 | N6 | C5 | 179.5° | 180.0° |
| N11 | C1 | C2 | C3 | 178.1° | 179.7° |
| N11 | C1 | C2 | H11 | 1.9° | 0.2° |
| C1 | N11 | C12 | H14 | 16.0° | 59.9° |
| C1 | N11 | C12 | H15 | 134.5° | 60.0° |
| C8 | N7 | N6 | C1 | 179.5° | 179.5° |
| N7 | C8 | C9 | H12 | 180.0° | 179.8° |
| C8 | N7 | N6 | C5 | 0.4° | 0.1° |
| N7 | C8 | C9 | C5 | 0.4° | 0.1° |
| N7 | C8 | C9 | BR1 | 179.8° | 179.8° |
| N7 | N6 | C1 | C5 | 180.0° | 179.3° |
| N7 | N6 | C1 | C2 | 179.6° | 180.0° |
| N6 | N7 | C8 | C9 | 0.5° | 0.1° |
| N7 | N6 | C5 | C9 | 0.2° | 0.1° |
| N7 | N6 | C5 | N4 | 179.8° | 180.0° |
| N6 | N7 | C8 | H12 | 179.5° | 180.0° |
| N6 | C1 | C2 | C3 | 1.8° | 0.5° |
| C1 | N6 | C5 | C9 | 179.8° | 179.5° |
| C1 | N6 | C5 | N4 | 0.2° | 0.5° |
| N6 | C1 | C2 | H11 | 178.2° | 179.5° |
| N6 | C1 | N11 | H13 | 56.9° | 0.0° |
| C2 | C1 | N6 | C5 | 0.4° | 0.8° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 2.9° | 0.0° |
| C1 | C2 | C3 | C19 | 178.0° | 179.7° |
| C2 | C1 | N11 | H13 | 123.2° | 179.2° |
| C8 | C9 | C5 | N6 | 0.2° | 0.0° |
| C8 | C9 | C5 | BR1 | 179.3° | 179.9° |
| C8 | C9 | C5 | N4 | 179.4° | 180.0° |
| N6 | C5 | C9 | N4 | 179.6° | 179.9° |
| N6 | C5 | C9 | BR1 | 179.5° | 179.9° |
| N6 | C5 | N4 | C3 | 1.3° | 0.0° |
| C2 | C3 | N4 | C5 | 2.6° | 0.3° |
| C2 | C3 | N4 | C19 | 175.1° | 179.7° |
| C2 | C3 | C19 | C24 | 150.1° | 179.7° |
| C2 | C3 | C19 | C20 | 33.7° | 0.6° |
| C9 | C5 | N4 | C3 | 179.2° | 179.9° |
| C5 | C9 | C8 | H12 | 179.5° | 179.9° |
| BR1 | C9 | C5 | N4 | 0.1° | 0.1° |
| BR1 | C9 | C8 | H12 | 0.2° | 0.0° |
| C5 | N4 | C3 | C19 | 177.6° | 180.0° |
| N4 | C3 | C19 | C24 | 34.9° | 0.0° |
| N4 | C3 | C19 | C20 | 141.3° | 179.8° |
| N4 | C3 | C2 | H11 | 177.1° | 180.0° |
| C3 | C19 | C24 | C20 | 176.0° | 179.8° |
| C3 | C19 | C24 | C23 | 177.8° | 180.0° |
| C3 | C19 | C20 | C21 | 178.1° | 180.0° |
| C3 | C19 | C20 | H8 | 1.9° | 0.0° |
| C3 | C19 | C24 | H10 | 2.2° | 0.1° |
| C19 | C3 | C2 | H11 | 2.0° | 0.3° |
| C19 | C24 | C23 | H10 | 180.0° | 179.9° |
| C24 | C19 | C20 | C21 | 1.9° | 0.2° |
| C19 | C24 | C23 | C22 | 0.3° | 0.0° |
| C24 | C19 | C20 | H8 | 178.1° | 179.8° |
| C19 | C24 | C23 | H9 | 179.7° | 179.9° |
| C20 | C19 | C24 | C23 | 1.7° | 0.2° |
| C19 | C20 | C21 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H7 | 180.0° | 179.9° |
| C20 | C19 | C24 | H10 | 178.2° | 179.7° |
| C24 | C23 | C22 | H9 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 2.2° | 0.2° |
| C24 | C23 | C22 | C25 | 177.5° | 180.0° |
| C20 | C21 | C22 | C23 | 2.0° | 0.2° |
| C20 | C21 | C22 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | C25 | 177.7° | 180.0° |
| C23 | C22 | C21 | C25 | 175.7° | 179.8° |
| C23 | C22 | C25 | C30 | 115.1° | 0.2° |
| C23 | C22 | C25 | C26 | 68.8° | 179.5° |
| C23 | C22 | C21 | H7 | 177.9° | 179.8° |
| C22 | C23 | C24 | H10 | 179.7° | 179.9° |
| C21 | C22 | C25 | C30 | 69.4° | 180.0° |
| C21 | C22 | C25 | C26 | 106.7° | 0.3° |
| C22 | C21 | C20 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | H9 | 177.8° | 179.7° |
| C22 | C25 | C30 | C26 | 176.0° | 179.7° |
| C22 | C25 | C30 | C29 | 177.9° | 179.9° |
| C22 | C25 | C26 | C27 | 178.4° | 179.8° |
| C22 | C25 | C30 | H4 | 2.1° | 0.1° |
| C22 | C25 | C26 | H6 | 1.6° | 0.4° |
| C25 | C22 | C21 | H7 | 2.3° | 0.0° |
| C25 | C22 | C23 | H9 | 2.5° | 0.1° |
| C25 | C30 | C29 | H4 | 180.0° | 180.0° |
| C25 | C30 | C29 | C28 | 1.0° | 0.0° |
| C30 | C25 | C26 | C27 | 2.0° | 0.5° |
| C25 | C30 | C29 | H3 | 179.0° | 180.0° |
| C30 | C25 | C26 | H6 | 178.0° | 179.9° |
| C29 | C30 | C25 | C26 | 1.9° | 0.2° |
| C30 | C29 | C28 | H3 | 180.0° | 179.9° |
| C30 | C29 | C28 | C27 | 0.1° | 0.0° |
| C30 | C29 | C28 | C31 | 179.9° | 179.7° |
| C25 | C26 | C27 | H6 | 180.0° | 179.4° |
| C25 | C26 | C27 | C28 | 1.1° | 0.5° |
| C26 | C25 | C30 | H4 | 178.1° | 179.7° |
| C25 | C26 | C27 | H5 | 178.9° | 179.5° |
| C29 | C28 | C27 | C26 | 0.1° | 0.2° |
| C29 | C28 | C27 | C31 | 180.0° | 179.8° |
| C29 | C28 | C31 | N33 | 37.6° | 0.2° |
| C29 | C28 | C31 | O32 | 143.6° | 179.5° |
| C28 | C29 | C30 | H4 | 179.0° | 180.0° |
| C29 | C28 | C27 | H5 | 179.9° | 179.8° |
| C26 | C27 | C28 | H5 | 180.0° | 180.0° |
| C26 | C27 | C28 | C31 | 179.9° | 180.0° |
| C27 | C28 | C31 | N33 | 142.4° | 180.0° |
| C27 | C28 | C31 | O32 | 36.4° | 0.3° |
| C27 | C28 | C29 | H3 | 179.9° | 180.0° |
| C28 | C27 | C26 | H6 | 178.9° | 179.9° |
| C28 | C31 | N33 | O32 | 178.9° | 179.7° |
| C28 | C31 | N33 | H1 | 178.9° | 179.7° |
| C28 | C31 | N33 | H2 | 1.1° | 0.3° |
| C31 | C28 | C29 | H3 | 0.1° | 0.2° |
| C31 | C28 | C27 | H5 | 0.1° | 0.0° |
| C31 | N33 | H1 | H2 | 180.0° | 180.0° |
| O32 | C31 | N33 | H1 | 0.0° | 0.0° |
| O32 | C31 | N33 | H2 | 180.0° | 180.0° |
| H3 | C29 | C30 | H4 | 1.0° | 0.0° |
| H5 | C27 | C26 | H6 | 1.1° | 0.1° |
| H7 | C21 | C20 | H8 | 0.0° | 0.1° |
| H9 | C23 | C24 | H10 | 0.2° | 0.0° |
| H13 | N11 | C12 | H14 | 106.0° | 120.1° |
| H13 | N11 | C12 | H15 | 12.5° | 120.0° |
| H16 | C18 | C17 | H17 | 0.7° | 0.1° |
| H17 | C17 | C16 | H18 | 0.2° | 0.0° |
