RDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C11 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C11 | O1 | sing | 1.34Å | 1.27Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C10 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C | 121.4° | 120.0° |
| O | C1 | N | 122.8° | 120.0° |
| C | C1 | N | 115.8° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| C1 | N | C2 | 124.2° | 120.0° |
| C1 | N | H10 | 117.9° | 120.0° |
| N | C2 | C3 | 110.2° | 109.5° |
| N | C2 | C11 | 111.2° | 109.4° |
| N | C2 | H9 | 109.4° | 109.5° |
| C2 | N | H10 | 117.9° | 120.0° |
| C3 | C2 | C11 | 109.0° | 109.5° |
| C2 | C3 | C4 | 114.0° | 109.5° |
| C3 | C2 | H9 | 108.6° | 109.5° |
| C2 | C3 | H14 | 108.3° | 109.5° |
| C2 | C3 | H15 | 108.3° | 109.5° |
| C2 | C11 | O2 | 116.8° | 120.0° |
| C2 | C11 | O1 | 117.4° | 120.0° |
| C11 | C2 | H9 | 108.4° | 109.5° |
| C3 | C4 | C5 | 110.9° | 109.5° |
| C3 | C4 | H1 | 109.1° | 109.5° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C4 | C3 | H14 | 108.3° | 109.5° |
| C4 | C3 | H15 | 108.3° | 109.5° |
| O2 | C11 | O1 | 125.7° | 120.0° |
| C11 | O1 | H8 | 109.5° | 117.0° |
| C4 | C5 | C10 | 119.4° | 120.0° |
| C4 | C5 | C6 | 122.4° | 120.0° |
| C5 | C4 | H1 | 109.1° | 109.5° |
| C5 | C4 | H2 | 109.1° | 109.5° |
| C5 | C10 | C9 | 120.9° | 120.0° |
| C10 | C5 | C6 | 118.2° | 120.0° |
| C5 | C10 | H7 | 119.6° | 120.0° |
| C10 | C9 | C8 | 120.4° | 120.0° |
| C10 | C9 | H6 | 119.8° | 120.0° |
| C9 | C10 | H7 | 119.6° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.0° |
| C9 | C8 | H5 | 120.1° | 120.0° |
| C8 | C9 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7 | C6 | H3 | 119.7° | 120.0° |
| C6 | C7 | H4 | 119.9° | 120.0° |
| C8 | C7 | H4 | 119.9° | 120.0° |
| C7 | C8 | H5 | 120.0° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | N | 178.3° | 179.9° |
| O | C1 | N | C2 | 173.7° | 0.0° |
| O | C1 | N | H10 | 6.3° | 180.0° |
| O | C1 | C | H11 | 0.0° | 90.0° |
| O | C1 | C | H12 | 120.0° | 30.0° |
| O | C1 | C | H13 | 120.0° | 149.9° |
| C | C1 | N | C2 | 8.1° | 180.0° |
| C | C1 | N | H10 | 171.9° | 0.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | N | C2 | H10 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 171.8° | 155.0° |
| C1 | N | C2 | C11 | 67.2° | 85.0° |
| C1 | N | C2 | H9 | 52.6° | 35.0° |
| N | C1 | C | H11 | 178.3° | 90.0° |
| N | C1 | C | H12 | 61.7° | 150.0° |
| N | C1 | C | H13 | 58.3° | 30.0° |
| N | C2 | C3 | C11 | 122.3° | 120.0° |
| N | C2 | C3 | H9 | 119.7° | 120.0° |
| N | C2 | C11 | H9 | 120.3° | 120.0° |
| N | C2 | C3 | C4 | 67.2° | 65.0° |
| N | C2 | C11 | O2 | 6.7° | 0.0° |
| N | C2 | C11 | O1 | 170.4° | 180.0° |
| N | C2 | C3 | H14 | 53.5° | 55.0° |
| N | C2 | C3 | H15 | 172.1° | 175.0° |
| C3 | C2 | C11 | H9 | 118.0° | 120.0° |
| C2 | C3 | C4 | H14 | 120.7° | 120.0° |
| C2 | C3 | C4 | H15 | 120.7° | 120.0° |
| C3 | C2 | C11 | O2 | 115.0° | 120.0° |
| C3 | C2 | C11 | O1 | 67.9° | 60.0° |
| C2 | C3 | C4 | C5 | 178.4° | 180.0° |
| C2 | C3 | C4 | H1 | 58.2° | 60.0° |
| C2 | C3 | C4 | H2 | 61.4° | 60.0° |
| C3 | C2 | N | H10 | 8.1° | 25.0° |
| C2 | C3 | H14 | H15 | 117.9° | 120.0° |
| C11 | C2 | C3 | C4 | 55.1° | 175.0° |
| C2 | C11 | O2 | O1 | 176.8° | 180.0° |
| C2 | C11 | O1 | H8 | 176.8° | 180.0° |
| C11 | C2 | N | H10 | 112.9° | 95.0° |
| C11 | C2 | C3 | H14 | 175.8° | 65.0° |
| C11 | C2 | C3 | H15 | 65.6° | 55.0° |
| C3 | C4 | C5 | H1 | 120.2° | 120.0° |
| C3 | C4 | C5 | H2 | 120.2° | 120.0° |
| C3 | C4 | C5 | C10 | 84.6° | 90.3° |
| C3 | C4 | C5 | C6 | 93.5° | 89.9° |
| C3 | C4 | H1 | H2 | 119.3° | 120.0° |
| C4 | C3 | C2 | H9 | 173.1° | 55.0° |
| C4 | C3 | H14 | H15 | 117.9° | 120.0° |
| O2 | C11 | O1 | H8 | 0.0° | 0.0° |
| O2 | C11 | C2 | H9 | 127.0° | 120.0° |
| O1 | C11 | C2 | H9 | 50.1° | 60.0° |
| C4 | C5 | C10 | C6 | 178.3° | 179.8° |
| C4 | C5 | C10 | C9 | 176.9° | 179.7° |
| C4 | C5 | C6 | C7 | 177.3° | 180.0° |
| C5 | C4 | H1 | H2 | 119.4° | 120.0° |
| C4 | C5 | C6 | H3 | 2.7° | 0.0° |
| C4 | C5 | C10 | H7 | 3.1° | 0.0° |
| C5 | C4 | C3 | H14 | 60.9° | 60.0° |
| C5 | C4 | C3 | H15 | 57.8° | 60.0° |
| C5 | C10 | C9 | H7 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.8° | 0.5° |
| C10 | C5 | C6 | C7 | 0.9° | 0.2° |
| C10 | C5 | C4 | H1 | 155.2° | 29.7° |
| C10 | C5 | C4 | H2 | 35.6° | 149.7° |
| C10 | C5 | C6 | H3 | 179.1° | 179.7° |
| C5 | C10 | C9 | H6 | 179.3° | 179.7° |
| C9 | C10 | C5 | C6 | 1.4° | 0.5° |
| C10 | C9 | C8 | H6 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.3° | 0.3° |
| C10 | C9 | C8 | H5 | 179.7° | 179.7° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C4 | H1 | 26.7° | 150.0° |
| C6 | C5 | C4 | H2 | 146.3° | 30.1° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C6 | C5 | C10 | H7 | 178.6° | 179.7° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 179.3° | 180.0° |
| C8 | C9 | C10 | H7 | 179.2° | 179.7° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | H5 | 179.3° | 180.0° |
| C8 | C7 | C6 | H3 | 179.9° | 180.0° |
| C7 | C8 | C9 | H6 | 179.7° | 180.0° |
| H1 | C4 | C3 | H14 | 178.9° | 180.0° |
| H1 | C4 | C3 | H15 | 62.4° | 60.0° |
| H2 | C4 | C3 | H14 | 59.3° | 60.0° |
| H2 | C4 | C3 | H15 | 178.0° | 180.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.1° |
| H4 | C7 | C8 | H5 | 0.7° | 0.1° |
| H5 | C8 | C9 | H6 | 0.3° | 0.1° |
| H6 | C9 | C10 | H7 | 0.7° | 0.1° |
| H9 | C2 | N | H10 | 127.4° | 145.0° |
| H9 | C2 | C3 | H14 | 66.2° | 175.0° |
| H9 | C2 | C3 | H15 | 52.4° | 65.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
