758
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C12 | C16 | sing | 1.53Å | 1.54Å | |
| C13 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C11 | sing | 1.51Å | 1.55Å | |
| C4 | N17 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.38Å | Aromatic |
| N17 | C9 | sing | 1.36Å | 1.32Å | Aromatic |
| C11 | O22 | doub | 1.21Å | 1.23Å | |
| C11 | N20 | sing | 1.35Å | 1.39Å | |
| C5 | N18 | sing | 1.34Å | 1.37Å | Aromatic |
| C9 | N19 | sing | 1.39Å | 1.42Å | |
| C9 | N18 | doub | 1.31Å | 1.37Å | Aromatic |
| N20 | C15 | sing | 1.47Å | 1.45Å | |
| N19 | C10 | sing | 1.35Å | 1.40Å | |
| C15 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.46Å | |
| C10 | O21 | doub | 1.22Å | 1.24Å | |
| C7 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | CL23 | sing | 1.74Å | 1.73Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C16 | C12 | 110.0° | 109.5° |
| C14 | C16 | C13 | 108.1° | 109.5° |
| C14 | C16 | C11 | 109.9° | 109.5° |
| C16 | C14 | H12 | 109.5° | 109.5° |
| C16 | C14 | H13 | 109.5° | 109.5° |
| C16 | C14 | H14 | 109.5° | 109.5° |
| C12 | C16 | C13 | 108.9° | 109.5° |
| C12 | C16 | C11 | 110.5° | 109.4° |
| C16 | C12 | H6 | 109.5° | 109.4° |
| C16 | C12 | H7 | 109.5° | 109.5° |
| C16 | C12 | H8 | 109.5° | 109.5° |
| C13 | C16 | C11 | 109.4° | 109.5° |
| C16 | C13 | H9 | 109.5° | 109.4° |
| C16 | C13 | H10 | 109.5° | 109.5° |
| C16 | C13 | H11 | 109.5° | 109.5° |
| C16 | C11 | O22 | 121.8° | 120.0° |
| C16 | C11 | N20 | 115.3° | 120.0° |
| N17 | C4 | C5 | 111.2° | 107.0° |
| C4 | N17 | C9 | 104.7° | 107.0° |
| N17 | C4 | H3 | 124.4° | 126.5° |
| C4 | N17 | H17 | 127.6° | 126.5° |
| C4 | C5 | N18 | 104.9° | 108.3° |
| C4 | C5 | H2 | 127.5° | 125.8° |
| C5 | C4 | H3 | 124.4° | 126.5° |
| N17 | C9 | N19 | 127.7° | 125.8° |
| N17 | C9 | N18 | 111.8° | 108.4° |
| C9 | N17 | H17 | 127.7° | 126.5° |
| O22 | C11 | N20 | 122.9° | 120.0° |
| C11 | N20 | C15 | 121.4° | 120.0° |
| C11 | N20 | H20 | 119.3° | 120.0° |
| C5 | N18 | C9 | 107.4° | 109.3° |
| N18 | C5 | H2 | 127.5° | 125.9° |
| N19 | C9 | N18 | 120.6° | 125.8° |
| C9 | N19 | C10 | 128.2° | 120.0° |
| C9 | N19 | H19 | 115.9° | 120.0° |
| N20 | C15 | C7 | 112.3° | 109.5° |
| N20 | C15 | H15 | 108.7° | 109.5° |
| N20 | C15 | H16 | 108.8° | 109.5° |
| C15 | N20 | H20 | 119.2° | 120.0° |
| N19 | C10 | C6 | 115.5° | 120.0° |
| N19 | C10 | O21 | 123.1° | 120.1° |
| C10 | N19 | H19 | 115.9° | 120.1° |
| C15 | C7 | C3 | 119.8° | 119.9° |
| C15 | C7 | C1 | 120.1° | 119.9° |
| C7 | C15 | H15 | 108.8° | 109.5° |
| C7 | C15 | H16 | 108.8° | 109.5° |
| C7 | C3 | C6 | 120.1° | 119.9° |
| C3 | C7 | C1 | 120.1° | 120.2° |
| C7 | C3 | H4 | 119.9° | 120.1° |
| C3 | C6 | C10 | 117.2° | 120.1° |
| C3 | C6 | C8 | 119.8° | 119.6° |
| C6 | C3 | H4 | 119.9° | 120.1° |
| C6 | C10 | O21 | 121.4° | 119.9° |
| C10 | C6 | C8 | 123.0° | 120.2° |
| C7 | C1 | C2 | 119.8° | 120.4° |
| C7 | C1 | H1 | 120.1° | 119.8° |
| C6 | C8 | C2 | 120.1° | 119.9° |
| C6 | C8 | CL23 | 121.9° | 120.1° |
| C1 | C2 | C8 | 120.0° | 120.1° |
| C2 | C1 | H1 | 120.1° | 119.8° |
| C1 | C2 | H5 | 120.0° | 120.0° |
| C2 | C8 | CL23 | 118.0° | 120.1° |
| C8 | C2 | H5 | 120.0° | 119.9° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.4° |
| H12 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C16 | C12 | C13 | 118.3° | 120.0° |
| C14 | C16 | C12 | C11 | 121.5° | 120.0° |
| C14 | C16 | C13 | C11 | 119.6° | 120.0° |
| C14 | C16 | C11 | O22 | 5.4° | 119.9° |
| C14 | C16 | C11 | N20 | 174.7° | 60.0° |
| C14 | C16 | C12 | H6 | 180.0° | 60.0° |
| C14 | C16 | C12 | H7 | 60.0° | 59.9° |
| C14 | C16 | C12 | H8 | 60.0° | 180.0° |
| C14 | C16 | C13 | H9 | 180.0° | 180.0° |
| C14 | C16 | C13 | H10 | 60.0° | 60.0° |
| C14 | C16 | C13 | H11 | 60.0° | 60.0° |
| C16 | C14 | H12 | H13 | 120.0° | 120.0° |
| C16 | C14 | H12 | H14 | 120.0° | 120.1° |
| C16 | C14 | H13 | H14 | 120.0° | 120.1° |
| C12 | C16 | C13 | C11 | 120.9° | 120.0° |
| C12 | C16 | C11 | O22 | 127.0° | 0.0° |
| C12 | C16 | C11 | N20 | 53.1° | 180.0° |
| C16 | C12 | H6 | H7 | 120.0° | 120.0° |
| C16 | C12 | H6 | H8 | 120.0° | 120.0° |
| C16 | C12 | H7 | H8 | 120.0° | 120.0° |
| C12 | C16 | C13 | H9 | 60.5° | 60.0° |
| C12 | C16 | C13 | H10 | 179.5° | 180.0° |
| C12 | C16 | C13 | H11 | 59.5° | 60.0° |
| C12 | C16 | C14 | H12 | 180.0° | 60.1° |
| C12 | C16 | C14 | H13 | 60.0° | 180.0° |
| C12 | C16 | C14 | H14 | 60.0° | 60.0° |
| C13 | C16 | C11 | O22 | 113.1° | 120.0° |
| C13 | C16 | C11 | N20 | 66.7° | 60.0° |
| C13 | C16 | C12 | H6 | 61.7° | 60.0° |
| C13 | C16 | C12 | H7 | 58.3° | 180.0° |
| C13 | C16 | C12 | H8 | 178.3° | 60.0° |
| C16 | C13 | H9 | H10 | 120.0° | 120.0° |
| C16 | C13 | H9 | H11 | 120.0° | 120.0° |
| C16 | C13 | H10 | H11 | 120.0° | 120.0° |
| C13 | C16 | C14 | H12 | 61.2° | 60.0° |
| C13 | C16 | C14 | H13 | 178.8° | 60.0° |
| C13 | C16 | C14 | H14 | 58.8° | 180.0° |
| C16 | C11 | O22 | N20 | 179.8° | 180.0° |
| C16 | C11 | N20 | C15 | 179.9° | 180.0° |
| C11 | C16 | C12 | H6 | 58.5° | 180.0° |
| C11 | C16 | C12 | H7 | 178.5° | 60.0° |
| C11 | C16 | C12 | H8 | 61.5° | 60.0° |
| C11 | C16 | C13 | H9 | 60.4° | 60.0° |
| C11 | C16 | C13 | H10 | 59.6° | 60.0° |
| C11 | C16 | C13 | H11 | 179.6° | 180.0° |
| C11 | C16 | C14 | H12 | 58.1° | 180.0° |
| C11 | C16 | C14 | H13 | 61.9° | 60.1° |
| C11 | C16 | C14 | H14 | 178.1° | 60.0° |
| C16 | C11 | N20 | H20 | 0.1° | 0.1° |
| N17 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | N17 | C9 | H17 | 180.0° | 179.9° |
| N17 | C4 | C5 | N18 | 0.1° | 0.1° |
| C4 | N17 | C9 | N19 | 179.9° | 180.0° |
| C4 | N17 | C9 | N18 | 0.0° | 0.0° |
| N17 | C4 | C5 | H2 | 179.9° | 179.8° |
| C5 | C4 | N17 | C9 | 0.1° | 0.1° |
| C4 | C5 | N18 | H2 | 180.0° | 179.9° |
| C4 | C5 | N18 | C9 | 0.1° | 0.1° |
| C5 | C4 | N17 | H17 | 179.9° | 180.0° |
| N17 | C9 | N18 | C5 | 0.1° | 0.0° |
| N17 | C9 | N19 | N18 | 180.0° | 180.0° |
| N17 | C9 | N19 | C10 | 179.7° | 0.1° |
| C9 | N17 | C4 | H3 | 179.9° | 180.0° |
| N17 | C9 | N19 | H19 | 0.3° | 179.9° |
| O22 | C11 | N20 | C15 | 0.1° | 0.0° |
| O22 | C11 | N20 | H20 | 179.9° | 180.0° |
| C11 | N20 | C15 | H20 | 180.0° | 179.9° |
| C11 | N20 | C15 | C7 | 128.7° | 180.0° |
| C11 | N20 | C15 | H15 | 8.3° | 60.0° |
| C11 | N20 | C15 | H16 | 110.9° | 59.9° |
| C5 | N18 | C9 | N19 | 179.9° | 180.0° |
| N18 | C5 | C4 | H3 | 179.9° | 180.0° |
| C9 | N19 | C10 | H19 | 180.0° | 180.0° |
| C9 | N19 | C10 | C6 | 179.6° | 180.0° |
| C9 | N19 | C10 | O21 | 0.4° | 0.1° |
| N19 | C9 | N17 | H17 | 0.1° | 0.1° |
| N18 | C9 | N19 | C10 | 0.3° | 180.0° |
| C9 | N18 | C5 | H2 | 179.9° | 179.8° |
| N18 | C9 | N17 | H17 | 180.0° | 179.9° |
| N18 | C9 | N19 | H19 | 179.7° | 0.0° |
| N20 | C15 | C7 | H15 | 120.4° | 120.0° |
| N20 | C15 | C7 | H16 | 120.4° | 120.0° |
| N20 | C15 | C7 | C3 | 60.6° | 90.3° |
| N20 | C15 | C7 | C1 | 119.2° | 90.0° |
| N20 | C15 | H15 | H16 | 118.7° | 120.0° |
| N19 | C10 | C6 | C3 | 51.1° | 0.0° |
| N19 | C10 | C6 | O21 | 179.2° | 179.9° |
| N19 | C10 | C6 | C8 | 129.4° | 180.0° |
| C15 | C7 | C3 | C1 | 179.8° | 179.7° |
| C15 | C7 | C3 | C6 | 179.7° | 179.7° |
| C15 | C7 | C1 | C2 | 179.8° | 179.8° |
| C15 | C7 | C1 | H1 | 0.3° | 0.2° |
| C15 | C7 | C3 | H4 | 0.3° | 0.2° |
| C7 | C15 | H15 | H16 | 118.7° | 120.0° |
| C7 | C15 | N20 | H20 | 51.3° | 0.0° |
| C7 | C3 | C6 | H4 | 180.0° | 180.0° |
| C7 | C3 | C6 | C10 | 179.6° | 180.0° |
| C7 | C3 | C6 | C8 | 0.2° | 0.0° |
| C3 | C7 | C1 | C2 | 0.0° | 0.0° |
| C3 | C7 | C1 | H1 | 180.0° | 180.0° |
| C3 | C7 | C15 | H15 | 59.8° | 29.8° |
| C3 | C7 | C15 | H16 | 179.0° | 149.7° |
| C3 | C6 | C10 | C8 | 179.4° | 180.0° |
| C3 | C6 | C10 | O21 | 128.1° | 179.9° |
| C6 | C3 | C7 | C1 | 0.0° | 0.0° |
| C3 | C6 | C8 | C2 | 0.3° | 0.0° |
| C3 | C6 | C8 | CL23 | 180.0° | 180.0° |
| C10 | C6 | C8 | C2 | 179.7° | 180.0° |
| C10 | C6 | C8 | CL23 | 0.6° | 0.0° |
| C10 | C6 | C3 | H4 | 0.4° | 0.0° |
| C6 | C10 | N19 | H19 | 0.4° | 0.0° |
| O21 | C10 | C6 | C8 | 51.4° | 0.1° |
| O21 | C10 | N19 | H19 | 179.6° | 180.0° |
| C7 | C1 | C2 | H1 | 180.0° | 180.0° |
| C7 | C1 | C2 | C8 | 0.1° | 0.0° |
| C1 | C7 | C3 | H4 | 180.0° | 180.0° |
| C7 | C1 | C2 | H5 | 179.9° | 180.0° |
| C1 | C7 | C15 | H15 | 120.4° | 150.0° |
| C1 | C7 | C15 | H16 | 1.2° | 30.0° |
| C6 | C8 | C2 | C1 | 0.2° | 0.0° |
| C6 | C8 | C2 | CL23 | 179.7° | 179.9° |
| C8 | C6 | C3 | H4 | 179.8° | 180.0° |
| C6 | C8 | C2 | H5 | 179.7° | 180.0° |
| C1 | C2 | C8 | H5 | 180.0° | 180.0° |
| C1 | C2 | C8 | CL23 | 179.9° | 180.0° |
| C8 | C2 | C1 | H1 | 179.9° | 180.0° |
| CL23 | C8 | C2 | H5 | 0.0° | 0.0° |
| H1 | C1 | C2 | H5 | 0.1° | 0.0° |
| H2 | C5 | C4 | H3 | 0.1° | 0.2° |
| H3 | C4 | N17 | H17 | 0.1° | 0.1° |
| H6 | C12 | H7 | H8 | 120.0° | 120.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
| H12 | C14 | H13 | H14 | 120.0° | 120.0° |
| H15 | C15 | N20 | H20 | 171.7° | 120.1° |
| H16 | C15 | N20 | H20 | 69.1° | 120.0° |
