97X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | trip | 1.14Å | 1.13Å | |
| C2 | C3 | sing | 1.43Å | 1.52Å | |
| O28 | C27 | doub | 1.22Å | 1.39Å | |
| C27 | N25 | sing | 1.35Å | 1.39Å | |
| C27 | C20 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| N25 | N24 | sing | 1.40Å | 1.41Å | |
| C20 | C21 | sing | 1.42Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C34 | C33 | doub | 1.36Å | 1.38Å | Aromatic |
| C34 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N24 | C23 | doub | 1.30Å | 1.37Å | |
| C21 | C23 | sing | 1.46Å | 1.44Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.53Å | |
| C33 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | N14 | doub | 1.31Å | 1.38Å | Aromatic |
| C23 | C29 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.42Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.35Å | Aromatic |
| N30 | C29 | sing | 1.47Å | 1.45Å | |
| N14 | N12 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.53Å | |
| N12 | C13 | sing | 1.46Å | 1.45Å | |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C31 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.08Å | 1.08Å | |
| C32 | H12 | sing | 1.08Å | 1.08Å | |
| C33 | H13 | sing | 1.08Å | 1.08Å | |
| C34 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N25 | H16 | sing | 0.97Å | 1.00Å | |
| N30 | H17 | sing | 1.01Å | 1.00Å | |
| N30 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 179.5° | 180.0° |
| C2 | C3 | C4 | 119.5° | 120.4° |
| C2 | C3 | C10 | 120.0° | 120.4° |
| O28 | C27 | N25 | 119.8° | 120.6° |
| O28 | C27 | C20 | 120.7° | 120.6° |
| N25 | C27 | C20 | 119.5° | 118.8° |
| C27 | N25 | N24 | 119.8° | 121.8° |
| C27 | N25 | H16 | 120.1° | 119.1° |
| C27 | C20 | C19 | 119.1° | 121.9° |
| C27 | C20 | C21 | 119.8° | 118.2° |
| C20 | C19 | C18 | 119.2° | 119.9° |
| C19 | C20 | C21 | 121.2° | 120.0° |
| C20 | C19 | H8 | 120.4° | 120.1° |
| C19 | C18 | C17 | 121.1° | 120.7° |
| C19 | C18 | H7 | 119.4° | 119.7° |
| C18 | C19 | H8 | 120.4° | 120.0° |
| N25 | N24 | C23 | 121.4° | 122.6° |
| N24 | N25 | H16 | 120.1° | 119.1° |
| C20 | C21 | C23 | 118.7° | 118.6° |
| C20 | C21 | C22 | 118.2° | 119.7° |
| C18 | C17 | C22 | 118.4° | 120.4° |
| C18 | C17 | C16 | 123.6° | 119.8° |
| C17 | C18 | H7 | 119.4° | 119.6° |
| C33 | C34 | C4 | 120.5° | 119.7° |
| C34 | C33 | C32 | 120.4° | 120.9° |
| C34 | C33 | H13 | 119.8° | 119.6° |
| C33 | C34 | H14 | 119.7° | 120.2° |
| C34 | C4 | C3 | 121.1° | 121.1° |
| C34 | C4 | C7 | 119.1° | 119.5° |
| C4 | C34 | H14 | 119.7° | 120.2° |
| N24 | C23 | C21 | 120.8° | 120.0° |
| N24 | C23 | C29 | 119.4° | 120.0° |
| C23 | C21 | C22 | 123.1° | 121.8° |
| C21 | C23 | C29 | 119.8° | 120.0° |
| C21 | C22 | C17 | 121.8° | 119.3° |
| C21 | C22 | H6 | 119.1° | 120.4° |
| C22 | C17 | C16 | 118.0° | 119.8° |
| C17 | C22 | H6 | 119.1° | 120.3° |
| C17 | C16 | C15 | 121.5° | 126.4° |
| C17 | C16 | C11 | 130.5° | 126.4° |
| C33 | C32 | C31 | 120.4° | 121.0° |
| C33 | C32 | H12 | 119.8° | 119.5° |
| C32 | C33 | H13 | 119.8° | 119.5° |
| C16 | C15 | N14 | 109.5° | 108.6° |
| C15 | C16 | C11 | 108.0° | 107.2° |
| C16 | C15 | H5 | 125.3° | 125.7° |
| C15 | N14 | N12 | 105.2° | 109.1° |
| N14 | C15 | H5 | 125.3° | 125.7° |
| C23 | C29 | N30 | 109.5° | 109.5° |
| C23 | C29 | H9 | 109.4° | 109.4° |
| C23 | C29 | H10 | 109.5° | 109.4° |
| C4 | C3 | C10 | 120.5° | 119.1° |
| C3 | C4 | C7 | 119.7° | 119.4° |
| C3 | C10 | C11 | 120.9° | 119.8° |
| C3 | C10 | C9 | 118.9° | 120.3° |
| C16 | C11 | N12 | 108.1° | 107.0° |
| C16 | C11 | C10 | 130.4° | 126.5° |
| N30 | C29 | H9 | 109.5° | 109.5° |
| N30 | C29 | H10 | 109.4° | 109.5° |
| C29 | N30 | H17 | 109.5° | 111.0° |
| C29 | N30 | H18 | 109.5° | 111.0° |
| N14 | N12 | C11 | 109.2° | 108.1° |
| N14 | N12 | C13 | 125.2° | 126.0° |
| C4 | C7 | C31 | 119.7° | 119.3° |
| C4 | C7 | C8 | 119.1° | 119.8° |
| N12 | C11 | C10 | 121.5° | 126.5° |
| C11 | N12 | C13 | 125.5° | 125.9° |
| C11 | C10 | C9 | 120.2° | 119.9° |
| N12 | C13 | H2 | 109.5° | 109.5° |
| N12 | C13 | H3 | 109.5° | 109.4° |
| N12 | C13 | H4 | 109.5° | 109.5° |
| C10 | C9 | C8 | 121.4° | 121.0° |
| C10 | C9 | H15 | 119.3° | 119.5° |
| C32 | C31 | C7 | 120.0° | 119.7° |
| C32 | C31 | H11 | 120.0° | 120.2° |
| C31 | C32 | H12 | 119.8° | 119.5° |
| C31 | C7 | C8 | 121.2° | 120.9° |
| C7 | C31 | H11 | 120.0° | 120.2° |
| C7 | C8 | C9 | 120.3° | 120.4° |
| C7 | C8 | H1 | 119.9° | 119.8° |
| C9 | C8 | H1 | 119.8° | 119.8° |
| C8 | C9 | H15 | 119.3° | 119.5° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.4° |
| H9 | C29 | H10 | 109.5° | 109.5° |
| H17 | N30 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C4 | 175.9° | 66.4° |
| N1 | C2 | C3 | C10 | 4.7° | 113.6° |
| C2 | C3 | C4 | C34 | 0.0° | 0.3° |
| C2 | C3 | C4 | C10 | 179.3° | 180.0° |
| C2 | C3 | C4 | C7 | 179.9° | 179.9° |
| C2 | C3 | C10 | C11 | 1.7° | 0.0° |
| C2 | C3 | C10 | C9 | 179.5° | 180.0° |
| O28 | C27 | N25 | C20 | 179.9° | 179.0° |
| O28 | C27 | C20 | C19 | 0.0° | 0.5° |
| O28 | C27 | N25 | N24 | 179.8° | 180.0° |
| O28 | C27 | C20 | C21 | 179.7° | 178.9° |
| O28 | C27 | N25 | H16 | 0.2° | 1.0° |
| N25 | C27 | C20 | C19 | 179.9° | 179.5° |
| C27 | N25 | N24 | H16 | 180.0° | 179.0° |
| N25 | C27 | C20 | C21 | 0.2° | 0.0° |
| C27 | N25 | N24 | C23 | 0.0° | 1.7° |
| C27 | C20 | C19 | C21 | 179.8° | 179.4° |
| C27 | C20 | C19 | C18 | 179.9° | 179.7° |
| C20 | C27 | N25 | N24 | 0.1° | 1.0° |
| C27 | C20 | C21 | C23 | 0.0° | 0.5° |
| C27 | C20 | C21 | C22 | 179.8° | 180.0° |
| C27 | C20 | C19 | H8 | 0.1° | 0.6° |
| C20 | C27 | N25 | H16 | 179.9° | 180.0° |
| C20 | C19 | C18 | H8 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C19 | C20 | C21 | C23 | 179.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.5° |
| C20 | C19 | C18 | H7 | 179.6° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | H7 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.6° | 0.1° |
| C19 | C18 | C17 | C16 | 179.6° | 179.7° |
| N25 | N24 | C23 | C21 | 0.2° | 1.1° |
| N25 | N24 | C23 | C29 | 179.8° | 178.9° |
| C20 | C21 | C23 | N24 | 0.1° | 0.0° |
| C20 | C21 | C23 | C22 | 179.8° | 179.5° |
| C20 | C21 | C22 | C17 | 0.2° | 0.5° |
| C20 | C21 | C23 | C29 | 179.9° | 180.0° |
| C20 | C21 | C22 | H6 | 179.8° | 179.5° |
| C21 | C20 | C19 | H8 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.4° | 0.3° |
| C18 | C17 | C22 | C16 | 179.1° | 179.7° |
| C18 | C17 | C16 | C15 | 146.1° | 130.3° |
| C18 | C17 | C16 | C11 | 34.4° | 49.3° |
| C18 | C17 | C22 | H6 | 179.5° | 179.7° |
| C17 | C18 | C19 | H8 | 179.6° | 179.7° |
| C33 | C34 | C4 | H14 | 180.0° | 179.3° |
| C34 | C33 | C32 | H13 | 180.0° | 179.6° |
| C33 | C34 | C4 | C3 | 179.9° | 179.7° |
| C33 | C34 | C4 | C7 | 0.0° | 0.6° |
| C34 | C33 | C32 | C31 | 0.0° | 0.4° |
| C34 | C33 | C32 | H12 | 180.0° | 179.7° |
| C4 | C34 | C33 | C32 | 0.0° | 0.6° |
| C34 | C4 | C3 | C7 | 179.9° | 179.8° |
| C34 | C4 | C3 | C10 | 179.4° | 179.7° |
| C34 | C4 | C7 | C31 | 0.1° | 0.2° |
| C34 | C4 | C7 | C8 | 180.0° | 179.7° |
| C4 | C34 | C33 | H13 | 179.9° | 179.7° |
| N24 | C23 | C21 | C29 | 180.0° | 180.0° |
| N24 | C23 | C21 | C22 | 179.9° | 179.5° |
| N24 | C23 | C29 | N30 | 21.8° | 0.0° |
| N24 | C23 | C29 | H9 | 141.8° | 120.0° |
| N24 | C23 | C29 | H10 | 98.2° | 120.0° |
| C23 | N24 | N25 | H16 | 180.0° | 179.3° |
| C23 | C21 | C22 | C17 | 179.6° | 180.0° |
| C21 | C23 | C29 | N30 | 158.2° | 180.0° |
| C23 | C21 | C22 | H6 | 0.4° | 0.0° |
| C21 | C23 | C29 | H9 | 38.2° | 60.0° |
| C21 | C23 | C29 | H10 | 81.8° | 60.0° |
| C21 | C22 | C17 | H6 | 180.0° | 180.0° |
| C21 | C22 | C17 | C16 | 179.5° | 180.0° |
| C22 | C21 | C23 | C29 | 0.1° | 0.5° |
| C22 | C17 | C16 | C15 | 32.9° | 50.1° |
| C22 | C17 | C16 | C11 | 146.6° | 130.3° |
| C22 | C17 | C18 | H7 | 179.4° | 180.0° |
| C17 | C16 | C15 | C11 | 179.6° | 179.7° |
| C17 | C16 | C15 | N14 | 179.8° | 180.0° |
| C17 | C16 | C11 | N12 | 179.7° | 179.7° |
| C17 | C16 | C11 | C10 | 0.4° | 0.3° |
| C17 | C16 | C15 | H5 | 0.2° | 0.0° |
| C16 | C17 | C22 | H6 | 0.5° | 0.1° |
| C16 | C17 | C18 | H7 | 0.4° | 0.3° |
| C33 | C32 | C31 | H12 | 180.0° | 180.0° |
| C33 | C32 | C31 | C7 | 0.1° | 0.0° |
| C33 | C32 | C31 | H11 | 179.9° | 180.0° |
| C32 | C33 | C34 | H14 | 179.9° | 180.0° |
| C16 | C15 | N14 | H5 | 180.0° | 180.0° |
| C16 | C15 | N14 | N12 | 0.1° | 0.5° |
| C15 | C16 | C11 | N12 | 0.2° | 0.1° |
| C15 | C16 | C11 | C10 | 180.0° | 180.0° |
| N14 | C15 | C16 | C11 | 0.2° | 0.3° |
| C15 | N14 | N12 | C11 | 0.0° | 0.5° |
| C15 | N14 | N12 | C13 | 179.9° | 179.8° |
| C23 | C29 | N30 | H9 | 120.0° | 120.0° |
| C23 | C29 | N30 | H10 | 120.0° | 120.0° |
| C23 | C29 | H9 | H10 | 120.0° | 119.9° |
| C23 | C29 | N30 | H17 | 180.0° | 56.0° |
| C23 | C29 | N30 | H18 | 60.0° | 180.0° |
| C4 | C3 | C10 | C11 | 178.9° | 180.0° |
| C4 | C3 | C10 | C9 | 1.2° | 0.0° |
| C3 | C4 | C7 | C31 | 180.0° | 180.0° |
| C3 | C4 | C7 | C8 | 0.1° | 0.1° |
| C3 | C4 | C34 | H14 | 0.1° | 0.3° |
| C3 | C10 | C11 | C16 | 81.8° | 90.0° |
| C10 | C3 | C4 | C7 | 0.6° | 0.0° |
| C3 | C10 | C11 | N12 | 98.0° | 90.1° |
| C3 | C10 | C11 | C9 | 177.7° | 180.0° |
| C3 | C10 | C9 | C8 | 1.1° | 0.0° |
| C3 | C10 | C9 | H15 | 178.9° | 179.9° |
| C16 | C11 | N12 | N14 | 0.1° | 0.2° |
| C16 | C11 | N12 | C10 | 179.9° | 179.9° |
| C16 | C11 | N12 | C13 | 179.8° | 180.0° |
| C16 | C11 | C10 | C9 | 100.4° | 90.0° |
| C11 | C16 | C15 | H5 | 179.8° | 179.7° |
| N30 | C29 | H9 | H10 | 120.0° | 120.1° |
| C29 | N30 | H17 | H18 | 120.0° | 124.0° |
| N14 | N12 | C11 | C13 | 180.0° | 179.8° |
| N14 | N12 | C11 | C10 | 180.0° | 179.7° |
| N14 | N12 | C13 | H2 | 0.0° | 90.3° |
| N14 | N12 | C13 | H3 | 120.0° | 29.7° |
| N14 | N12 | C13 | H4 | 120.0° | 149.7° |
| N12 | N14 | C15 | H5 | 179.9° | 179.5° |
| C4 | C7 | C31 | C32 | 0.1° | 0.0° |
| C4 | C7 | C31 | C8 | 179.9° | 179.9° |
| C4 | C7 | C8 | C9 | 0.1° | 0.1° |
| C4 | C7 | C8 | H1 | 179.9° | 179.9° |
| C4 | C7 | C31 | H11 | 179.9° | 179.9° |
| C7 | C4 | C34 | H14 | 180.0° | 179.9° |
| N12 | C11 | C10 | C9 | 79.7° | 89.9° |
| C11 | N12 | C13 | H2 | 180.0° | 90.0° |
| C11 | N12 | C13 | H3 | 59.9° | 150.0° |
| C11 | N12 | C13 | H4 | 60.0° | 30.1° |
| C10 | C11 | N12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C9 | C8 | 178.9° | 180.0° |
| C11 | C10 | C9 | H15 | 1.1° | 0.1° |
| N12 | C13 | H2 | H3 | 120.0° | 120.0° |
| N12 | C13 | H2 | H4 | 120.0° | 120.1° |
| N12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.1° |
| C10 | C9 | C8 | H15 | 180.0° | 179.9° |
| C10 | C9 | C8 | H1 | 179.5° | 180.0° |
| C32 | C31 | C7 | H11 | 180.0° | 180.0° |
| C32 | C31 | C7 | C8 | 180.0° | 179.9° |
| C31 | C32 | C33 | H13 | 180.0° | 180.0° |
| C31 | C7 | C8 | C9 | 180.0° | 180.0° |
| C31 | C7 | C8 | H1 | 0.0° | 0.0° |
| C7 | C31 | C32 | H12 | 179.9° | 180.0° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C8 | C7 | C31 | H11 | 0.0° | 0.0° |
| C7 | C8 | C9 | H15 | 179.5° | 180.0° |
| H1 | C8 | C9 | H15 | 0.5° | 0.1° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H7 | C18 | C19 | H8 | 0.4° | 0.3° |
| H9 | C29 | N30 | H17 | 60.0° | 64.0° |
| H9 | C29 | N30 | H18 | 180.0° | 60.0° |
| H10 | C29 | N30 | H17 | 60.0° | 176.0° |
| H10 | C29 | N30 | H18 | 60.0° | 60.0° |
| H11 | C31 | C32 | H12 | 0.1° | 0.1° |
| H12 | C32 | C33 | H13 | 0.0° | 0.0° |
| H13 | C33 | C34 | H14 | 0.1° | 0.4° |
