UPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| O1 | C4 | doub | 1.21Å | 1.22Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.40Å | 1.41Å | |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.35Å | |
| O2 | C12 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | O1 | 120.8° | 120.0° |
| C5 | C4 | N | 116.9° | 120.0° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| O1 | C4 | N | 122.3° | 120.0° |
| C4 | N | C6 | 126.1° | 120.6° |
| C4 | N | C3 | 121.2° | 120.7° |
| C6 | N | C3 | 112.7° | 118.7° |
| N | C6 | C7 | 111.1° | 108.8° |
| N | C6 | H5 | 109.1° | 109.6° |
| N | C6 | H6 | 109.1° | 109.7° |
| N | C3 | C2 | 110.8° | 108.8° |
| N | C3 | H11 | 109.1° | 109.6° |
| N | C3 | H12 | 109.1° | 109.6° |
| C6 | C7 | C1 | 110.3° | 109.3° |
| C7 | C6 | H5 | 109.0° | 109.6° |
| C7 | C6 | H6 | 109.1° | 109.6° |
| C6 | C7 | H7 | 109.3° | 109.5° |
| C6 | C7 | H8 | 109.3° | 109.5° |
| C3 | C2 | C1 | 109.7° | 109.3° |
| C2 | C3 | H11 | 109.1° | 109.6° |
| C2 | C3 | H12 | 109.1° | 109.6° |
| C3 | C2 | H13 | 109.4° | 109.5° |
| C3 | C2 | H14 | 109.4° | 109.5° |
| C7 | C1 | C2 | 110.1° | 109.5° |
| C7 | C1 | C | 111.0° | 109.4° |
| C1 | C7 | H7 | 109.3° | 109.5° |
| C1 | C7 | H8 | 109.3° | 109.5° |
| C7 | C1 | H15 | 108.0° | 109.5° |
| C2 | C1 | C | 111.1° | 109.5° |
| C1 | C2 | H13 | 109.4° | 109.5° |
| C1 | C2 | H14 | 109.4° | 109.5° |
| C2 | C1 | H15 | 108.0° | 109.5° |
| C1 | C | O | 121.9° | 120.0° |
| C1 | C | N1 | 114.3° | 120.0° |
| C | C1 | H15 | 108.4° | 109.5° |
| O | C | N1 | 123.8° | 120.0° |
| C | N1 | C8 | 127.4° | 120.0° |
| C | N1 | H1 | 116.3° | 120.0° |
| N1 | C8 | C13 | 120.1° | 120.4° |
| N1 | C8 | C9 | 122.1° | 120.4° |
| C8 | N1 | H1 | 116.3° | 120.0° |
| C13 | C8 | C9 | 117.6° | 119.2° |
| C8 | C13 | N2 | 124.1° | 120.7° |
| C8 | C13 | H10 | 118.0° | 119.7° |
| C8 | C9 | C10 | 119.9° | 118.4° |
| C8 | C9 | H19 | 120.0° | 120.9° |
| C13 | N2 | C11 | 116.8° | 121.7° |
| N2 | C13 | H10 | 118.0° | 119.6° |
| C9 | C10 | C11 | 117.3° | 119.2° |
| C9 | C10 | H9 | 121.3° | 120.4° |
| C10 | C9 | H19 | 120.0° | 120.7° |
| N2 | C11 | C10 | 124.3° | 120.8° |
| N2 | C11 | O2 | 120.7° | 119.6° |
| C10 | C11 | O2 | 115.0° | 119.6° |
| C11 | C10 | H9 | 121.4° | 120.4° |
| C11 | O2 | C12 | 118.2° | 117.0° |
| O2 | C12 | H16 | 109.5° | 109.5° |
| O2 | C12 | H17 | 109.4° | 109.4° |
| O2 | C12 | H18 | 109.5° | 109.4° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H2 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.6° |
| H7 | C7 | H8 | 109.4° | 109.6° |
| H11 | C3 | H12 | 109.5° | 109.7° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | O1 | N | 178.6° | 180.0° |
| C5 | C4 | N | C6 | 4.3° | 175.0° |
| C5 | C4 | N | C3 | 176.2° | 5.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H4 | 120.1° | 120.0° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| O1 | C4 | N | C6 | 174.3° | 5.0° |
| O1 | C4 | N | C3 | 5.2° | 175.0° |
| O1 | C4 | C5 | H2 | 0.0° | 174.6° |
| O1 | C4 | C5 | H3 | 120.0° | 65.4° |
| O1 | C4 | C5 | H4 | 120.0° | 54.6° |
| C4 | N | C6 | C3 | 179.6° | 180.0° |
| C4 | N | C6 | C7 | 122.2° | 126.4° |
| C4 | N | C3 | C2 | 121.0° | 126.4° |
| N | C4 | C5 | H2 | 178.6° | 5.4° |
| N | C4 | C5 | H3 | 58.6° | 114.6° |
| N | C4 | C5 | H4 | 61.4° | 125.4° |
| C4 | N | C6 | H5 | 117.5° | 6.6° |
| C4 | N | C6 | H6 | 2.0° | 113.7° |
| C4 | N | C3 | H11 | 0.8° | 6.6° |
| C4 | N | C3 | H12 | 118.8° | 113.8° |
| N | C6 | C7 | H5 | 120.2° | 119.8° |
| N | C6 | C7 | H6 | 120.2° | 119.9° |
| C6 | N | C3 | C2 | 58.6° | 53.6° |
| N | C6 | C7 | C1 | 55.1° | 54.6° |
| N | C6 | H5 | H6 | 119.3° | 120.4° |
| N | C6 | C7 | H7 | 175.3° | 174.6° |
| N | C6 | C7 | H8 | 65.0° | 65.3° |
| C6 | N | C3 | H11 | 178.8° | 173.4° |
| C6 | N | C3 | H12 | 61.6° | 66.2° |
| C3 | N | C6 | C7 | 57.3° | 53.6° |
| N | C3 | C2 | H11 | 120.2° | 119.8° |
| N | C3 | C2 | H12 | 120.2° | 119.8° |
| N | C3 | C2 | C1 | 57.4° | 54.7° |
| C3 | N | C6 | H5 | 62.9° | 173.4° |
| C3 | N | C6 | H6 | 177.6° | 66.3° |
| N | C3 | H11 | H12 | 119.4° | 120.4° |
| N | C3 | C2 | H13 | 62.7° | 65.3° |
| N | C3 | C2 | H14 | 177.4° | 174.6° |
| C6 | C7 | C1 | H7 | 120.1° | 119.9° |
| C6 | C7 | C1 | H8 | 120.1° | 119.9° |
| C6 | C7 | C1 | C2 | 55.1° | 61.4° |
| C6 | C7 | C1 | C | 178.6° | 178.6° |
| C7 | C6 | H5 | H6 | 119.2° | 120.3° |
| C6 | C7 | H7 | H8 | 119.6° | 120.1° |
| C6 | C7 | C1 | H15 | 62.6° | 58.6° |
| C3 | C2 | C1 | C7 | 56.2° | 61.4° |
| C3 | C2 | C1 | H13 | 120.0° | 120.0° |
| C3 | C2 | C1 | H14 | 120.0° | 119.9° |
| C3 | C2 | C1 | C | 179.6° | 178.6° |
| C2 | C3 | H11 | H12 | 119.4° | 120.3° |
| C3 | C2 | H13 | H14 | 119.9° | 120.1° |
| C3 | C2 | C1 | H15 | 61.6° | 58.6° |
| C7 | C1 | C2 | C | 123.4° | 120.0° |
| C7 | C1 | C2 | H15 | 117.7° | 120.0° |
| C7 | C1 | C | H15 | 118.5° | 120.0° |
| C7 | C1 | C | O | 85.0° | 0.0° |
| C7 | C1 | C | N1 | 94.7° | 180.0° |
| C1 | C7 | C6 | H5 | 65.1° | 174.4° |
| C1 | C7 | C6 | H6 | 175.4° | 65.3° |
| C1 | C7 | H7 | H8 | 119.6° | 120.1° |
| C7 | C1 | C2 | H13 | 63.9° | 58.6° |
| C7 | C1 | C2 | H14 | 176.2° | 178.7° |
| C2 | C1 | C | H15 | 118.6° | 120.0° |
| C2 | C1 | C | O | 37.9° | 120.0° |
| C2 | C1 | C | N1 | 142.4° | 60.0° |
| C2 | C1 | C7 | H7 | 175.3° | 178.7° |
| C2 | C1 | C7 | H8 | 65.0° | 58.6° |
| C1 | C2 | C3 | H11 | 177.6° | 174.4° |
| C1 | C2 | C3 | H12 | 62.8° | 65.1° |
| C1 | C2 | H13 | H14 | 119.9° | 120.0° |
| C1 | C | O | N1 | 179.6° | 180.0° |
| C1 | C | N1 | C8 | 177.2° | 175.4° |
| C1 | C | N1 | H1 | 2.8° | 4.9° |
| C | C1 | C7 | H7 | 61.2° | 58.7° |
| C | C1 | C7 | H8 | 58.5° | 61.4° |
| C | C1 | C2 | H13 | 59.5° | 61.4° |
| C | C1 | C2 | H14 | 60.4° | 58.7° |
| O | C | N1 | C8 | 2.5° | 4.6° |
| O | C | N1 | H1 | 177.6° | 175.1° |
| O | C | C1 | H15 | 156.5° | 120.0° |
| C | N1 | C8 | H1 | 180.0° | 179.7° |
| C | N1 | C8 | C13 | 120.0° | 145.0° |
| C | N1 | C8 | C9 | 65.7° | 35.2° |
| N1 | C | C1 | H15 | 23.8° | 60.0° |
| N1 | C8 | C13 | C9 | 174.5° | 179.8° |
| N1 | C8 | C13 | N2 | 172.1° | 180.0° |
| N1 | C8 | C9 | C10 | 171.9° | 179.7° |
| N1 | C8 | C13 | H10 | 7.8° | 0.1° |
| N1 | C8 | C9 | H19 | 8.1° | 0.0° |
| C8 | C13 | N2 | H10 | 180.0° | 179.9° |
| C13 | C8 | C9 | C10 | 2.5° | 0.5° |
| C8 | C13 | N2 | C11 | 0.2° | 0.1° |
| C13 | C8 | N1 | H1 | 60.0° | 35.2° |
| C13 | C8 | C9 | H19 | 177.5° | 179.8° |
| C9 | C8 | C13 | N2 | 2.4° | 0.2° |
| C8 | C9 | C10 | H19 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.6° | 0.5° |
| C9 | C8 | N1 | H1 | 114.3° | 144.5° |
| C8 | C9 | C10 | H9 | 179.4° | 179.8° |
| C9 | C8 | C13 | H10 | 177.6° | 179.7° |
| C13 | N2 | C11 | C10 | 2.0° | 0.1° |
| C13 | N2 | C11 | O2 | 175.7° | 179.7° |
| C9 | C10 | C11 | N2 | 1.8° | 0.2° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | O2 | 176.0° | 180.0° |
| N2 | C11 | C10 | O2 | 177.8° | 179.8° |
| N2 | C11 | O2 | C12 | 1.9° | 0.2° |
| N2 | C11 | C10 | H9 | 178.2° | 180.0° |
| C11 | N2 | C13 | H10 | 179.8° | 180.0° |
| C10 | C11 | O2 | C12 | 179.8° | 180.0° |
| C11 | C10 | C9 | H19 | 179.4° | 179.8° |
| O2 | C11 | C10 | H9 | 4.0° | 0.2° |
| C11 | O2 | C12 | H16 | 180.0° | 60.0° |
| C11 | O2 | C12 | H17 | 60.0° | 60.0° |
| C11 | O2 | C12 | H18 | 60.0° | 180.0° |
| O2 | C12 | H16 | H17 | 120.0° | 120.0° |
| O2 | C12 | H16 | H18 | 120.0° | 120.0° |
| O2 | C12 | H17 | H18 | 120.0° | 120.0° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H5 | C6 | C7 | H7 | 55.0° | 65.6° |
| H5 | C6 | C7 | H8 | 174.8° | 54.5° |
| H6 | C6 | C7 | H7 | 64.5° | 54.6° |
| H6 | C6 | C7 | H8 | 55.2° | 174.7° |
| H7 | C7 | C1 | H15 | 57.5° | 61.3° |
| H8 | C7 | C1 | H15 | 177.2° | 178.6° |
| H9 | C10 | C9 | H19 | 0.6° | 0.0° |
| H11 | C3 | C2 | H13 | 57.6° | 54.4° |
| H11 | C3 | C2 | H14 | 62.4° | 65.7° |
| H12 | C3 | C2 | H13 | 177.1° | 174.9° |
| H12 | C3 | C2 | H14 | 57.2° | 54.8° |
| H13 | C2 | C1 | H15 | 178.4° | 178.6° |
| H14 | C2 | C1 | H15 | 58.5° | 61.3° |
| H16 | C12 | H17 | H18 | 120.0° | 120.1° |
