RWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.22Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C | N | sing | 1.34Å | 1.38Å | |
| C1 | C2 | sing | 1.55Å | 1.54Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.44Å | |
| N2 | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.28Å | Aromatic |
| C2 | C3 | sing | 1.54Å | 1.58Å | |
| C2 | O1 | sing | 1.43Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.56Å | |
| N1 | C7 | sing | 1.36Å | 1.41Å | Aromatic |
| N3 | C6 | sing | 1.34Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 125.6° | 124.9° |
| O | C | N | 125.1° | 125.0° |
| C1 | C | N | 109.4° | 110.1° |
| C | C1 | C2 | 104.2° | 104.2° |
| C | C1 | H10 | 110.8° | 110.5° |
| C | C1 | H11 | 110.8° | 110.5° |
| C | N | C3 | 113.4° | 111.3° |
| C | N | H9 | 123.3° | 124.4° |
| C1 | C2 | C3 | 104.8° | 101.8° |
| C1 | C2 | O1 | 110.9° | 111.0° |
| C2 | C1 | H10 | 110.8° | 110.5° |
| C2 | C1 | H11 | 110.8° | 110.5° |
| C1 | C2 | H14 | 110.0° | 110.9° |
| N | C3 | C2 | 101.9° | 105.5° |
| N | C3 | C4 | 111.3° | 110.2° |
| N | C3 | C5 | 111.2° | 110.3° |
| C3 | N | H9 | 123.3° | 124.3° |
| C11 | C10 | C9 | 121.4° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.2° |
| C11 | C10 | H7 | 119.3° | 120.0° |
| C10 | C11 | H12 | 120.0° | 119.9° |
| C10 | C9 | C8 | 118.3° | 119.9° |
| C9 | C10 | H7 | 119.3° | 120.0° |
| C10 | C9 | H15 | 120.9° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C12 | C11 | H12 | 120.0° | 119.9° |
| C11 | C12 | H13 | 120.2° | 119.9° |
| C9 | C8 | C13 | 121.1° | 119.9° |
| C9 | C8 | N1 | 121.0° | 120.1° |
| C8 | C9 | H15 | 120.8° | 120.1° |
| C12 | C13 | C8 | 119.7° | 120.0° |
| C12 | C13 | H8 | 120.1° | 120.0° |
| C13 | C12 | H13 | 120.2° | 120.0° |
| C13 | C8 | N1 | 117.8° | 120.1° |
| C8 | C13 | H8 | 120.1° | 120.0° |
| C8 | N1 | N2 | 121.6° | 126.0° |
| C8 | N1 | C7 | 129.0° | 125.9° |
| N1 | N2 | N3 | 109.0° | 110.2° |
| N2 | N1 | C7 | 109.4° | 108.1° |
| N2 | N3 | C6 | 110.4° | 109.0° |
| C3 | C2 | O1 | 109.0° | 111.0° |
| C2 | C3 | C4 | 112.2° | 110.5° |
| C2 | C3 | C5 | 110.6° | 110.0° |
| C3 | C2 | H14 | 109.5° | 111.0° |
| O1 | C2 | H14 | 112.4° | 110.9° |
| C2 | O1 | H16 | 109.5° | 114.0° |
| C4 | C3 | C5 | 109.5° | 110.3° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.4° | 109.5° |
| C3 | C5 | C6 | 114.4° | 109.4° |
| C3 | C5 | H4 | 108.2° | 109.5° |
| C3 | C5 | H5 | 108.2° | 109.5° |
| N1 | C7 | C6 | 104.1° | 106.0° |
| N1 | C7 | H6 | 127.9° | 127.0° |
| N3 | C6 | C7 | 107.1° | 106.5° |
| N3 | C6 | C5 | 125.0° | 126.7° |
| C7 | C6 | C5 | 127.8° | 126.7° |
| C6 | C7 | H6 | 127.9° | 127.0° |
| C6 | C5 | H4 | 108.2° | 109.4° |
| C6 | C5 | H5 | 108.2° | 109.4° |
| H1 | C4 | H2 | 109.4° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | N | 179.7° | 180.0° |
| O | C | C1 | C2 | 164.5° | 163.7° |
| O | C | N | C3 | 179.8° | 179.6° |
| O | C | N | H9 | 0.2° | 0.7° |
| O | C | C1 | H10 | 76.3° | 77.6° |
| O | C | C1 | H11 | 45.4° | 45.0° |
| C | C1 | C2 | H10 | 119.2° | 118.7° |
| C | C1 | C2 | H11 | 119.1° | 118.7° |
| C1 | C | N | C3 | 0.1° | 0.4° |
| C | C1 | C2 | C3 | 24.2° | 24.8° |
| C | C1 | C2 | O1 | 141.6° | 142.9° |
| C1 | C | N | H9 | 179.9° | 179.3° |
| C | C1 | H10 | H11 | 122.4° | 122.6° |
| C | C1 | C2 | H14 | 93.4° | 93.4° |
| N | C | C1 | C2 | 15.8° | 16.2° |
| C | N | C3 | H9 | 180.0° | 179.7° |
| C | N | C3 | C2 | 15.1° | 17.0° |
| C | N | C3 | C4 | 104.7° | 102.2° |
| C | N | C3 | C5 | 132.9° | 135.7° |
| N | C | C1 | H10 | 103.4° | 102.4° |
| N | C | C1 | H11 | 134.9° | 135.0° |
| C1 | C2 | C3 | N | 23.7° | 25.4° |
| C1 | C2 | C3 | O1 | 118.7° | 118.1° |
| C1 | C2 | C3 | H14 | 117.9° | 118.1° |
| C1 | C2 | O1 | H14 | 123.6° | 123.7° |
| C1 | C2 | C3 | C4 | 95.4° | 93.7° |
| C1 | C2 | C3 | C5 | 142.0° | 144.3° |
| C2 | C1 | H10 | H11 | 122.5° | 122.7° |
| C1 | C2 | O1 | H16 | 180.0° | 61.5° |
| N | C3 | C2 | C4 | 119.1° | 119.1° |
| N | C3 | C2 | C5 | 118.3° | 118.9° |
| N | C3 | C2 | O1 | 142.4° | 143.5° |
| N | C3 | C4 | C5 | 123.3° | 122.0° |
| N | C3 | C5 | C6 | 47.1° | 61.5° |
| N | C3 | C4 | H1 | 180.0° | 58.5° |
| N | C3 | C4 | H2 | 60.0° | 178.5° |
| N | C3 | C4 | H3 | 60.0° | 61.5° |
| N | C3 | C5 | H4 | 167.9° | 58.5° |
| N | C3 | C5 | H5 | 73.6° | 178.6° |
| N | C3 | C2 | H14 | 94.3° | 92.7° |
| C11 | C10 | C9 | H7 | 180.0° | 179.3° |
| C10 | C11 | C12 | H12 | 180.0° | 179.3° |
| C11 | C10 | C9 | C8 | 0.5° | 0.5° |
| C10 | C11 | C12 | C13 | 0.1° | 0.5° |
| C10 | C11 | C12 | H13 | 179.9° | 179.5° |
| C11 | C10 | C9 | H15 | 179.5° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.7° |
| C10 | C9 | C8 | H15 | 180.0° | 179.4° |
| C10 | C9 | C8 | C13 | 0.4° | 0.0° |
| C10 | C9 | C8 | N1 | 175.8° | 179.8° |
| C9 | C10 | C11 | H12 | 179.7° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H7 | 179.8° | 180.0° |
| C11 | C12 | C13 | H8 | 179.8° | 180.0° |
| C9 | C8 | C13 | C12 | 0.0° | 0.2° |
| C9 | C8 | C13 | N1 | 176.3° | 179.8° |
| C9 | C8 | N1 | N2 | 151.1° | 180.0° |
| C9 | C8 | N1 | C7 | 26.2° | 0.2° |
| C8 | C9 | C10 | H7 | 179.5° | 179.8° |
| C9 | C8 | C13 | H8 | 180.0° | 179.8° |
| C12 | C13 | C8 | H8 | 180.0° | 180.0° |
| C12 | C13 | C8 | N1 | 176.3° | 180.0° |
| C13 | C12 | C11 | H12 | 179.9° | 179.8° |
| C13 | C8 | N1 | N2 | 25.2° | 0.2° |
| C13 | C8 | N1 | C7 | 157.5° | 180.0° |
| C8 | C13 | C12 | H13 | 179.8° | 179.9° |
| C13 | C8 | C9 | H15 | 179.6° | 179.4° |
| C8 | N1 | N2 | C7 | 177.8° | 179.8° |
| C8 | N1 | N2 | N3 | 177.5° | 179.8° |
| C8 | N1 | C7 | C6 | 176.9° | 180.0° |
| C8 | N1 | C7 | H6 | 3.1° | 0.1° |
| N1 | C8 | C13 | H8 | 3.7° | 0.0° |
| N1 | C8 | C9 | H15 | 4.2° | 0.3° |
| N1 | N2 | N3 | C6 | 0.2° | 0.3° |
| N2 | N1 | C7 | C6 | 0.7° | 0.2° |
| N2 | N1 | C7 | H6 | 179.3° | 179.7° |
| N3 | N2 | N1 | C7 | 0.3° | 0.1° |
| N2 | N3 | C6 | C7 | 0.6° | 0.5° |
| N2 | N3 | C6 | C5 | 177.0° | 179.9° |
| C3 | C2 | O1 | H14 | 121.6° | 123.9° |
| C2 | C3 | C4 | C5 | 123.2° | 121.8° |
| C2 | C3 | C5 | C6 | 159.6° | 177.4° |
| C2 | C3 | C4 | H1 | 66.5° | 57.6° |
| C2 | C3 | C4 | H2 | 173.5° | 62.4° |
| C2 | C3 | C4 | H3 | 53.4° | 177.6° |
| C2 | C3 | C5 | H4 | 79.7° | 57.4° |
| C2 | C3 | C5 | H5 | 38.8° | 62.7° |
| C2 | C3 | N | H9 | 164.9° | 162.7° |
| C3 | C2 | C1 | H10 | 95.0° | 93.9° |
| C3 | C2 | C1 | H11 | 143.3° | 143.5° |
| C3 | C2 | O1 | H16 | 65.2° | 173.9° |
| O1 | C2 | C3 | C4 | 23.2° | 24.4° |
| O1 | C2 | C3 | C5 | 99.3° | 97.6° |
| O1 | C2 | C1 | H10 | 22.4° | 24.2° |
| O1 | C2 | C1 | H11 | 99.3° | 98.4° |
| C4 | C3 | C5 | C6 | 76.3° | 60.5° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C5 | H4 | 44.5° | 179.5° |
| C4 | C3 | C5 | H5 | 163.0° | 59.4° |
| C4 | C3 | N | H9 | 75.3° | 78.0° |
| C4 | C3 | C2 | H14 | 146.6° | 148.2° |
| C3 | C5 | C6 | N3 | 28.4° | 55.1° |
| C3 | C5 | C6 | C7 | 148.7° | 125.5° |
| C3 | C5 | C6 | H4 | 120.7° | 120.0° |
| C3 | C5 | C6 | H5 | 120.7° | 120.0° |
| C5 | C3 | C4 | H1 | 56.7° | 179.4° |
| C5 | C3 | C4 | H2 | 63.3° | 59.4° |
| C5 | C3 | C4 | H3 | 176.6° | 60.6° |
| C3 | C5 | H4 | H5 | 117.7° | 120.1° |
| C5 | C3 | N | H9 | 47.1° | 44.0° |
| C5 | C3 | C2 | H14 | 24.0° | 26.2° |
| N1 | C7 | C6 | N3 | 0.7° | 0.4° |
| N1 | C7 | C6 | H6 | 180.0° | 179.9° |
| N1 | C7 | C6 | C5 | 176.8° | 179.9° |
| N3 | C6 | C7 | C5 | 177.5° | 179.5° |
| N3 | C6 | C5 | H4 | 92.3° | 64.9° |
| N3 | C6 | C5 | H5 | 149.2° | 175.1° |
| N3 | C6 | C7 | H6 | 179.2° | 179.5° |
| C7 | C6 | C5 | H4 | 90.6° | 114.5° |
| C7 | C6 | C5 | H5 | 28.0° | 5.6° |
| C6 | C5 | H4 | H5 | 117.8° | 120.0° |
| C5 | C6 | C7 | H6 | 3.2° | 0.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H7 | C10 | C11 | H12 | 0.3° | 0.7° |
| H7 | C10 | C9 | H15 | 0.5° | 0.8° |
| H8 | C13 | C12 | H13 | 0.2° | 0.0° |
| H10 | C1 | C2 | H14 | 147.4° | 148.0° |
| H11 | C1 | C2 | H14 | 25.7° | 25.3° |
| H12 | C11 | C12 | H13 | 0.0° | 0.1° |
| H14 | C2 | O1 | H16 | 56.4° | 62.3° |
