0YI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | C7 | sing | 1.35Å | 1.33Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O8 | doub | 1.21Å | 1.24Å | |
| C7 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| N10 | C3 | sing | 1.38Å | 1.35Å | |
| N10 | C11 | sing | 1.46Å | 1.45Å | |
| C3 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| N4 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 120.2° | 120.1° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C16 | C15 | H5 | 120.0° | 120.0° |
| C15 | C16 | H6 | 119.9° | 119.9° |
| C16 | C17 | C12 | 121.3° | 120.0° |
| C17 | C16 | H6 | 119.9° | 120.0° |
| C16 | C17 | H9 | 119.4° | 120.0° |
| N9 | C7 | O8 | 123.0° | 120.0° |
| N9 | C7 | C2 | 115.9° | 120.0° |
| C7 | N9 | H7 | 120.0° | 119.9° |
| C7 | N9 | H8 | 120.0° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C15 | C14 | H4 | 120.3° | 120.1° |
| C14 | C15 | H5 | 120.0° | 120.0° |
| C17 | C12 | C13 | 117.3° | 120.0° |
| C17 | C12 | C11 | 121.2° | 120.1° |
| C12 | C17 | H9 | 119.4° | 119.9° |
| O8 | C7 | C2 | 121.2° | 120.0° |
| C7 | C2 | N1 | 117.0° | 120.1° |
| C7 | C2 | C3 | 121.6° | 120.1° |
| N1 | C2 | C3 | 121.3° | 119.7° |
| C2 | N1 | C6 | 116.2° | 120.0° |
| C2 | C3 | N10 | 119.7° | 120.2° |
| C2 | C3 | N4 | 122.2° | 119.6° |
| N1 | C6 | C5 | 122.3° | 120.4° |
| N1 | C6 | H10 | 118.9° | 119.8° |
| C14 | C13 | C12 | 122.0° | 120.0° |
| C14 | C13 | CL1 | 118.0° | 120.0° |
| C13 | C14 | H4 | 120.3° | 119.9° |
| C13 | C12 | C11 | 121.5° | 120.0° |
| C12 | C13 | CL1 | 120.0° | 120.0° |
| C12 | C11 | N10 | 112.9° | 109.5° |
| C12 | C11 | H2 | 108.6° | 109.4° |
| C12 | C11 | H3 | 108.6° | 109.4° |
| C3 | N10 | C11 | 123.3° | 120.0° |
| N10 | C3 | N4 | 118.1° | 120.2° |
| C3 | N10 | H11 | 105.9° | 120.0° |
| N10 | C11 | H2 | 108.6° | 109.5° |
| N10 | C11 | H3 | 108.6° | 109.5° |
| C11 | N10 | H11 | 105.9° | 120.0° |
| C3 | N4 | C5 | 115.7° | 119.9° |
| C6 | C5 | N4 | 122.3° | 120.4° |
| C6 | C5 | H1 | 118.9° | 119.9° |
| C5 | C6 | H10 | 118.9° | 119.8° |
| N4 | C5 | H1 | 118.8° | 119.8° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H7 | N9 | H8 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H6 | 180.0° | 179.7° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.5° | 0.6° |
| C16 | C15 | C14 | C13 | 0.6° | 0.1° |
| C16 | C15 | C14 | H4 | 179.4° | 180.0° |
| C15 | C16 | C17 | H9 | 179.5° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C16 | C17 | C12 | H9 | 180.0° | 179.4° |
| C16 | C17 | C12 | C13 | 0.7° | 0.5° |
| C16 | C17 | C12 | C11 | 177.7° | 179.7° |
| C17 | C16 | C15 | H5 | 179.9° | 179.7° |
| N9 | C7 | O8 | C2 | 179.3° | 179.9° |
| N9 | C7 | C2 | N1 | 22.0° | 5.6° |
| N9 | C7 | C2 | C3 | 155.8° | 174.5° |
| C7 | N9 | H7 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C15 | C14 | C13 | CL1 | 178.7° | 180.0° |
| C14 | C15 | C16 | H6 | 179.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.2° | 0.3° |
| C17 | C12 | C13 | C11 | 178.3° | 179.8° |
| C17 | C12 | C11 | N10 | 10.2° | 100.2° |
| C17 | C12 | C13 | CL1 | 179.3° | 179.8° |
| C17 | C12 | C11 | H2 | 110.3° | 19.8° |
| C17 | C12 | C11 | H3 | 130.7° | 139.7° |
| C12 | C17 | C16 | H6 | 179.5° | 179.8° |
| O8 | C7 | C2 | N1 | 158.7° | 174.5° |
| O8 | C7 | C2 | C3 | 23.5° | 5.5° |
| O8 | C7 | N9 | H7 | 0.0° | 0.1° |
| O8 | C7 | N9 | H8 | 180.0° | 180.0° |
| C7 | C2 | N1 | C3 | 177.8° | 180.0° |
| C7 | C2 | N1 | C6 | 177.0° | 180.0° |
| C7 | C2 | C3 | N10 | 2.6° | 0.3° |
| C7 | C2 | C3 | N4 | 177.0° | 180.0° |
| C2 | C7 | N9 | H7 | 179.3° | 180.0° |
| C2 | C7 | N9 | H8 | 0.7° | 0.0° |
| N1 | C2 | C3 | N10 | 179.7° | 179.7° |
| N1 | C2 | C3 | N4 | 0.7° | 0.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.0° |
| C2 | N1 | C6 | H10 | 179.7° | 180.0° |
| C3 | C2 | N1 | C6 | 0.8° | 0.0° |
| C2 | C3 | N10 | N4 | 179.6° | 179.7° |
| C2 | C3 | N10 | C11 | 162.2° | 174.5° |
| C2 | C3 | N4 | C5 | 0.1° | 0.0° |
| C2 | C3 | N10 | H11 | 40.4° | 5.4° |
| N1 | C6 | C5 | H10 | 180.0° | 180.0° |
| N1 | C6 | C5 | N4 | 0.3° | 0.0° |
| N1 | C6 | C5 | H1 | 179.7° | 180.0° |
| C14 | C13 | C12 | CL1 | 179.1° | 179.9° |
| C14 | C13 | C12 | C11 | 178.1° | 179.9° |
| C13 | C14 | C15 | H5 | 179.4° | 180.0° |
| C13 | C12 | C11 | N10 | 168.0° | 80.0° |
| C13 | C12 | C11 | H2 | 71.5° | 160.0° |
| C13 | C12 | C11 | H3 | 47.5° | 40.0° |
| C12 | C13 | C14 | H4 | 179.6° | 180.0° |
| C13 | C12 | C17 | H9 | 179.4° | 180.0° |
| C12 | C11 | N10 | C3 | 122.6° | 180.0° |
| C12 | C11 | N10 | H2 | 120.5° | 120.0° |
| C12 | C11 | N10 | H3 | 120.5° | 120.0° |
| C11 | C12 | C13 | CL1 | 0.9° | 0.0° |
| C12 | C11 | H2 | H3 | 118.4° | 120.0° |
| C11 | C12 | C17 | H9 | 2.3° | 0.3° |
| C12 | C11 | N10 | H11 | 115.5° | 0.1° |
| C3 | N10 | C11 | H11 | 121.9° | 179.9° |
| N10 | C3 | N4 | C5 | 179.7° | 179.7° |
| C3 | N10 | C11 | H2 | 116.9° | 60.0° |
| C3 | N10 | C11 | H3 | 2.1° | 60.0° |
| C11 | N10 | C3 | N4 | 18.1° | 5.2° |
| N10 | C11 | H2 | H3 | 118.5° | 120.1° |
| C3 | N4 | C5 | C6 | 0.4° | 0.0° |
| C3 | N4 | C5 | H1 | 179.6° | 180.0° |
| N4 | C3 | N10 | H11 | 140.0° | 174.9° |
| C6 | C5 | N4 | H1 | 180.0° | 180.0° |
| CL1 | C13 | C14 | H4 | 1.3° | 0.1° |
| N4 | C5 | C6 | H10 | 179.7° | 180.0° |
| H1 | C5 | C6 | H10 | 0.3° | 0.0° |
| H2 | C11 | N10 | H11 | 5.0° | 120.0° |
| H3 | C11 | N10 | H11 | 124.0° | 119.9° |
| H4 | C14 | C15 | H5 | 0.6° | 0.0° |
| H5 | C15 | C16 | H6 | 0.1° | 0.0° |
| H6 | C16 | C17 | H9 | 0.5° | 0.3° |
