2SU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C13 | doub | 1.21Å | 1.26Å | |
| N05 | C06 | sing | 1.47Å | 1.43Å | |
| C13 | C06 | sing | 1.51Å | 1.49Å | |
| C13 | O02 | sing | 1.34Å | 1.26Å | |
| C15 | C17 | doub | 1.38Å | 1.47Å | Aromatic |
| C15 | C11 | sing | 1.39Å | 1.53Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.46Å | Aromatic |
| C06 | C10 | sing | 1.53Å | 1.49Å | |
| C06 | C07 | sing | 1.53Å | 1.49Å | |
| N04 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| N04 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C09 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | F01 | sing | 1.40Å | 1.33Å | |
| C16 | C14 | doub | 1.37Å | 1.47Å | Aromatic |
| C12 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.40Å | 1.53Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.49Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å | |
| N04 | H2 | sing | 0.97Å | 1.00Å | |
| N05 | H3 | sing | 1.01Å | 1.00Å | |
| N05 | H4 | sing | 1.01Å | 1.00Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C13 | C06 | 120.0° | 120.0° |
| O03 | C13 | O02 | 120.1° | 120.0° |
| N05 | C06 | C13 | 109.2° | 109.5° |
| N05 | C06 | C10 | 109.1° | 109.5° |
| N05 | C06 | C07 | 110.6° | 109.5° |
| C06 | N05 | H3 | 109.5° | 111.0° |
| C06 | N05 | H4 | 109.5° | 111.1° |
| C06 | C13 | O02 | 120.0° | 120.0° |
| C13 | C06 | C10 | 109.3° | 109.5° |
| C13 | C06 | C07 | 109.3° | 109.4° |
| C13 | O02 | H1 | 109.5° | 117.0° |
| C17 | C15 | C11 | 119.9° | 119.8° |
| C15 | C17 | C16 | 120.0° | 120.6° |
| C17 | C15 | H12 | 120.0° | 120.1° |
| C15 | C17 | H14 | 120.0° | 119.7° |
| C15 | C11 | N04 | 131.9° | 133.6° |
| C15 | C11 | C09 | 120.1° | 119.3° |
| C11 | C15 | H12 | 120.0° | 120.1° |
| C17 | C16 | C14 | 120.0° | 120.6° |
| C17 | C16 | H13 | 120.0° | 119.7° |
| C16 | C17 | H14 | 120.0° | 119.7° |
| C10 | C06 | C07 | 109.3° | 109.5° |
| C06 | C10 | F01 | 109.4° | 109.5° |
| C06 | C10 | H8 | 109.5° | 109.5° |
| C06 | C10 | H9 | 109.5° | 109.5° |
| C06 | C07 | C08 | 110.4° | 109.5° |
| C06 | C07 | H6 | 109.2° | 109.5° |
| C06 | C07 | H7 | 109.2° | 109.5° |
| C11 | N04 | C12 | 108.1° | 109.9° |
| N04 | C11 | C09 | 108.0° | 107.1° |
| C11 | N04 | H2 | 126.0° | 125.0° |
| N04 | C12 | C08 | 108.1° | 109.9° |
| C12 | N04 | H2 | 126.0° | 125.1° |
| N04 | C12 | H10 | 126.0° | 125.0° |
| C11 | C09 | C14 | 120.1° | 120.0° |
| C11 | C09 | C08 | 107.9° | 106.1° |
| F01 | C10 | H8 | 109.5° | 109.5° |
| F01 | C10 | H9 | 109.5° | 109.4° |
| C16 | C14 | C09 | 119.9° | 119.7° |
| C16 | C14 | H11 | 120.0° | 120.2° |
| C14 | C16 | H13 | 120.0° | 119.7° |
| C12 | C08 | C09 | 107.9° | 107.0° |
| C12 | C08 | C07 | 125.9° | 126.5° |
| C08 | C12 | H10 | 126.0° | 125.1° |
| C14 | C09 | C08 | 132.0° | 134.0° |
| C09 | C14 | H11 | 120.0° | 120.1° |
| C09 | C08 | C07 | 126.1° | 126.5° |
| C08 | C07 | H6 | 109.2° | 109.5° |
| C08 | C07 | H7 | 109.2° | 109.4° |
| H3 | N05 | H4 | 109.5° | 111.0° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C13 | C06 | N05 | 4.0° | 145.0° |
| O03 | C13 | C06 | O02 | 179.8° | 180.0° |
| O03 | C13 | C06 | C10 | 115.3° | 95.0° |
| O03 | C13 | C06 | C07 | 125.1° | 25.0° |
| O03 | C13 | O02 | H1 | 0.0° | 0.0° |
| N05 | C06 | C13 | C10 | 119.3° | 120.0° |
| N05 | C06 | C13 | C07 | 121.1° | 120.0° |
| N05 | C06 | C13 | O02 | 175.9° | 35.0° |
| N05 | C06 | C10 | C07 | 121.0° | 120.0° |
| N05 | C06 | C10 | F01 | 156.1° | 180.0° |
| N05 | C06 | C07 | C08 | 27.0° | 60.0° |
| C06 | N05 | H3 | H4 | 120.0° | 124.0° |
| N05 | C06 | C07 | H6 | 93.2° | 180.0° |
| N05 | C06 | C07 | H7 | 147.1° | 60.0° |
| N05 | C06 | C10 | H8 | 83.9° | 60.0° |
| N05 | C06 | C10 | H9 | 36.1° | 60.0° |
| C13 | C06 | C10 | C07 | 119.6° | 120.0° |
| C13 | C06 | C10 | F01 | 36.8° | 60.0° |
| C13 | C06 | C07 | C08 | 93.3° | 180.0° |
| C06 | C13 | O02 | H1 | 179.9° | 180.0° |
| C13 | C06 | N05 | H3 | 180.0° | 60.0° |
| C13 | C06 | N05 | H4 | 60.0° | 64.0° |
| C13 | C06 | C07 | H6 | 146.6° | 60.0° |
| C13 | C06 | C07 | H7 | 26.8° | 60.0° |
| C13 | C06 | C10 | H8 | 156.8° | 60.0° |
| C13 | C06 | C10 | H9 | 83.2° | 180.0° |
| O02 | C13 | C06 | C10 | 64.8° | 85.0° |
| O02 | C13 | C06 | C07 | 54.7° | 155.0° |
| C17 | C15 | C11 | H12 | 180.0° | 180.0° |
| C15 | C17 | C16 | H14 | 180.0° | 180.0° |
| C17 | C15 | C11 | N04 | 179.9° | 180.0° |
| C17 | C15 | C11 | C09 | 0.1° | 0.0° |
| C15 | C17 | C16 | C14 | 0.0° | 0.0° |
| C15 | C17 | C16 | H13 | 179.9° | 180.0° |
| C11 | C15 | C17 | C16 | 0.1° | 0.0° |
| C15 | C11 | N04 | C09 | 180.0° | 180.0° |
| C15 | C11 | N04 | C12 | 179.9° | 180.0° |
| C15 | C11 | C09 | C14 | 0.1° | 0.0° |
| C15 | C11 | C09 | C08 | 180.0° | 180.0° |
| C15 | C11 | N04 | H2 | 0.0° | 0.3° |
| C11 | C15 | C17 | H14 | 179.9° | 180.0° |
| C17 | C16 | C14 | H13 | 180.0° | 180.0° |
| C17 | C16 | C14 | C09 | 0.0° | 0.0° |
| C17 | C16 | C14 | H11 | 180.0° | 180.0° |
| C16 | C17 | C15 | H12 | 179.9° | 180.0° |
| C06 | C10 | F01 | H8 | 120.0° | 120.0° |
| C06 | C10 | F01 | H9 | 120.0° | 120.0° |
| C10 | C06 | C07 | C08 | 147.1° | 60.0° |
| C10 | C06 | N05 | H3 | 60.6° | 180.0° |
| C10 | C06 | N05 | H4 | 179.4° | 56.0° |
| C10 | C06 | C07 | H6 | 26.9° | 60.0° |
| C10 | C06 | C07 | H7 | 92.8° | 180.0° |
| C06 | C10 | H8 | H9 | 120.0° | 120.0° |
| C07 | C06 | C10 | F01 | 82.9° | 60.0° |
| C06 | C07 | C08 | C12 | 88.9° | 94.9° |
| C06 | C07 | C08 | C09 | 91.1° | 85.0° |
| C06 | C07 | C08 | H6 | 120.2° | 120.0° |
| C06 | C07 | C08 | H7 | 120.2° | 120.0° |
| C07 | C06 | N05 | H3 | 59.7° | 60.0° |
| C07 | C06 | N05 | H4 | 60.4° | 176.0° |
| C06 | C07 | H6 | H7 | 119.6° | 120.1° |
| C07 | C06 | C10 | H8 | 37.1° | 180.0° |
| C07 | C06 | C10 | H9 | 157.2° | 60.0° |
| C11 | N04 | C12 | H2 | 180.0° | 179.7° |
| C11 | N04 | C12 | C08 | 0.1° | 0.0° |
| N04 | C11 | C09 | C14 | 180.0° | 180.0° |
| N04 | C11 | C09 | C08 | 0.0° | 0.0° |
| C11 | N04 | C12 | H10 | 179.9° | 180.0° |
| N04 | C11 | C15 | H12 | 0.1° | 0.0° |
| C12 | N04 | C11 | C09 | 0.0° | 0.0° |
| N04 | C12 | C08 | H10 | 180.0° | 180.0° |
| N04 | C12 | C08 | C09 | 0.1° | 0.0° |
| N04 | C12 | C08 | C07 | 179.9° | 180.0° |
| C11 | C09 | C14 | C16 | 0.0° | 0.0° |
| C11 | C09 | C08 | C12 | 0.1° | 0.0° |
| C11 | C09 | C14 | C08 | 179.9° | 180.0° |
| C11 | C09 | C08 | C07 | 179.9° | 180.0° |
| C09 | C11 | N04 | H2 | 180.0° | 179.7° |
| C11 | C09 | C14 | H11 | 180.0° | 180.0° |
| C09 | C11 | C15 | H12 | 179.9° | 180.0° |
| F01 | C10 | H8 | H9 | 120.1° | 120.0° |
| C16 | C14 | C09 | H11 | 180.0° | 180.0° |
| C16 | C14 | C09 | C08 | 179.9° | 180.0° |
| C14 | C16 | C17 | H14 | 180.0° | 180.0° |
| C12 | C08 | C09 | C14 | 180.0° | 180.0° |
| C12 | C08 | C09 | C07 | 180.0° | 180.0° |
| C08 | C12 | N04 | H2 | 179.9° | 179.7° |
| C12 | C08 | C07 | H6 | 150.9° | 145.0° |
| C12 | C08 | C07 | H7 | 31.3° | 25.1° |
| C14 | C09 | C08 | C07 | 0.0° | 0.0° |
| C09 | C14 | C16 | H13 | 180.0° | 180.0° |
| C09 | C08 | C07 | H6 | 29.1° | 35.0° |
| C09 | C08 | C07 | H7 | 148.8° | 155.0° |
| C09 | C08 | C12 | H10 | 179.9° | 180.0° |
| C08 | C09 | C14 | H11 | 0.1° | 0.0° |
| C08 | C07 | H6 | H7 | 119.5° | 119.9° |
| C07 | C08 | C12 | H10 | 0.1° | 0.0° |
| H2 | N04 | C12 | H10 | 0.0° | 0.3° |
| H11 | C14 | C16 | H13 | 0.0° | 0.0° |
| H12 | C15 | C17 | H14 | 0.1° | 0.0° |
| H13 | C16 | C17 | H14 | 0.0° | 0.0° |
