LOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C7 | sing | 1.53Å | 1.54Å | |
| C9 | C2 | sing | 1.53Å | 1.54Å | |
| N | C2 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | C | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| O | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C9 | C2 | 109.8° | 109.5° |
| C9 | C7 | C8 | 109.6° | 109.5° |
| C9 | C7 | C6 | 109.3° | 109.4° |
| C9 | C7 | H1 | 109.5° | 109.5° |
| C7 | C9 | H13 | 109.4° | 109.5° |
| C7 | C9 | H14 | 109.4° | 109.5° |
| C9 | C2 | N | 109.8° | 109.5° |
| C9 | C2 | C1 | 109.5° | 109.5° |
| C9 | C2 | C3 | 108.1° | 109.5° |
| C2 | C9 | H13 | 109.4° | 109.5° |
| C2 | C9 | H14 | 109.4° | 109.5° |
| N | C2 | C1 | 109.7° | 109.5° |
| N | C2 | C3 | 110.4° | 109.4° |
| C2 | N | H15 | 109.5° | 110.9° |
| C2 | N | H16 | 109.5° | 111.0° |
| C8 | C7 | C6 | 109.4° | 109.5° |
| C7 | C8 | C | 109.4° | 109.5° |
| C8 | C7 | H1 | 109.4° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C6 | C4 | 109.5° | 109.5° |
| C6 | C7 | H1 | 109.6° | 109.5° |
| C7 | C6 | H11 | 109.5° | 109.5° |
| C7 | C6 | H12 | 109.5° | 109.4° |
| C8 | C | C1 | 109.5° | 109.4° |
| C8 | C | O | 110.5° | 109.5° |
| C8 | C | C5 | 109.6° | 109.5° |
| C | C8 | H4 | 109.5° | 109.4° |
| C | C8 | H5 | 109.5° | 109.5° |
| C1 | C2 | C3 | 109.3° | 109.4° |
| C2 | C1 | C | 110.0° | 109.5° |
| C2 | C1 | H2 | 109.3° | 109.5° |
| C2 | C1 | H3 | 109.3° | 109.4° |
| C2 | C3 | C4 | 109.8° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C1 | C | O | 108.8° | 109.4° |
| C1 | C | C5 | 109.6° | 109.5° |
| C | C1 | H2 | 109.3° | 109.5° |
| C | C1 | H3 | 109.3° | 109.5° |
| O | C | C5 | 108.8° | 109.5° |
| C | O | H18 | 109.5° | 114.0° |
| C | C5 | C4 | 109.4° | 109.5° |
| C | C5 | H9 | 109.5° | 109.5° |
| C | C5 | H10 | 109.5° | 109.5° |
| C6 | C4 | C3 | 109.4° | 109.5° |
| C6 | C4 | C5 | 109.4° | 109.4° |
| C6 | C4 | H8 | 109.6° | 109.5° |
| C4 | C6 | H11 | 109.5° | 109.5° |
| C4 | C6 | H12 | 109.4° | 109.5° |
| C3 | C4 | C5 | 109.6° | 109.5° |
| C4 | C3 | H6 | 109.4° | 109.5° |
| C4 | C3 | H7 | 109.4° | 109.4° |
| C3 | C4 | H8 | 109.4° | 109.5° |
| C5 | C4 | H8 | 109.5° | 109.4° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H15 | N | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C9 | C2 | H13 | 120.0° | 120.0° |
| C7 | C9 | C2 | H14 | 120.0° | 120.0° |
| C7 | C9 | C2 | N | 179.1° | 180.0° |
| C9 | C7 | C8 | C6 | 119.9° | 120.0° |
| C9 | C7 | C8 | H1 | 120.0° | 120.0° |
| C9 | C7 | C6 | H1 | 120.0° | 120.0° |
| C9 | C7 | C8 | C | 60.0° | 60.0° |
| C7 | C9 | C2 | C1 | 58.6° | 60.0° |
| C7 | C9 | C2 | C3 | 60.4° | 60.0° |
| C9 | C7 | C6 | C4 | 60.1° | 60.0° |
| C9 | C7 | C8 | H4 | 60.0° | 60.0° |
| C9 | C7 | C8 | H5 | 180.0° | 180.0° |
| C9 | C7 | C6 | H11 | 179.9° | 180.0° |
| C9 | C7 | C6 | H12 | 59.9° | 60.0° |
| C7 | C9 | H13 | H14 | 119.8° | 120.0° |
| C9 | C2 | N | C1 | 120.4° | 120.0° |
| C9 | C2 | N | C3 | 119.1° | 120.0° |
| C2 | C9 | C7 | C8 | 59.2° | 60.0° |
| C2 | C9 | C7 | C6 | 60.8° | 60.0° |
| C9 | C2 | C1 | C3 | 118.3° | 120.0° |
| C9 | C2 | C1 | C | 59.1° | 60.0° |
| C9 | C2 | C3 | C4 | 60.3° | 60.0° |
| C2 | C9 | C7 | H1 | 179.2° | 180.0° |
| C9 | C2 | C1 | H2 | 179.2° | 180.0° |
| C9 | C2 | C1 | H3 | 61.0° | 60.1° |
| C9 | C2 | C3 | H6 | 59.7° | 60.0° |
| C9 | C2 | C3 | H7 | 179.6° | 179.9° |
| C2 | C9 | H13 | H14 | 119.9° | 120.0° |
| C9 | C2 | N | H15 | 180.0° | 60.0° |
| C9 | C2 | N | H16 | 60.0° | 63.9° |
| N | C2 | C1 | C3 | 121.1° | 120.0° |
| N | C2 | C1 | C | 179.7° | 179.9° |
| N | C2 | C3 | C4 | 179.5° | 180.0° |
| N | C2 | C1 | H2 | 60.3° | 59.9° |
| N | C2 | C1 | H3 | 59.6° | 60.0° |
| N | C2 | C3 | H6 | 60.4° | 60.0° |
| N | C2 | C3 | H7 | 59.5° | 60.0° |
| N | C2 | C9 | H13 | 60.9° | 60.0° |
| N | C2 | C9 | H14 | 59.0° | 60.0° |
| C2 | N | H15 | H16 | 120.0° | 123.9° |
| C8 | C7 | C6 | H1 | 120.0° | 120.0° |
| C7 | C8 | C | H4 | 120.0° | 120.0° |
| C7 | C8 | C | H5 | 120.0° | 120.0° |
| C7 | C8 | C | C1 | 60.3° | 60.0° |
| C7 | C8 | C | O | 179.9° | 179.9° |
| C7 | C8 | C | C5 | 60.0° | 60.0° |
| C8 | C7 | C6 | C4 | 60.0° | 60.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C6 | H11 | 60.0° | 60.0° |
| C8 | C7 | C6 | H12 | 180.0° | 180.0° |
| C8 | C7 | C9 | H13 | 179.2° | 180.0° |
| C8 | C7 | C9 | H14 | 60.9° | 60.1° |
| C6 | C7 | C8 | C | 59.9° | 60.0° |
| C7 | C6 | C4 | H11 | 120.0° | 120.0° |
| C7 | C6 | C4 | H12 | 120.0° | 120.0° |
| C7 | C6 | C4 | C3 | 59.9° | 60.0° |
| C7 | C6 | C4 | C5 | 60.1° | 60.0° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H5 | 60.1° | 60.0° |
| C7 | C6 | C4 | H8 | 179.9° | 180.0° |
| C7 | C6 | H11 | H12 | 120.0° | 120.0° |
| C6 | C7 | C9 | H13 | 59.2° | 60.0° |
| C6 | C7 | C9 | H14 | 179.1° | 179.9° |
| C8 | C | C1 | C2 | 60.1° | 60.0° |
| C8 | C | C1 | O | 120.8° | 120.0° |
| C8 | C | C1 | C5 | 120.3° | 120.0° |
| C8 | C | O | C5 | 120.4° | 120.0° |
| C8 | C | C5 | C4 | 60.1° | 60.0° |
| C | C8 | C7 | H1 | 180.0° | 180.0° |
| C8 | C | C1 | H2 | 179.8° | 180.0° |
| C8 | C | C1 | H3 | 60.0° | 60.0° |
| C | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C | C5 | H9 | 179.9° | 60.0° |
| C8 | C | C5 | H10 | 59.9° | 180.0° |
| C8 | C | O | H18 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 120.1° | 120.0° |
| C2 | C1 | C | H3 | 120.1° | 120.0° |
| C2 | C1 | C | O | 179.0° | 180.0° |
| C2 | C1 | C | C5 | 60.2° | 60.0° |
| C1 | C2 | C3 | C4 | 58.8° | 60.0° |
| C2 | C1 | H2 | H3 | 119.7° | 119.9° |
| C1 | C2 | C3 | H6 | 178.9° | 180.0° |
| C1 | C2 | C3 | H7 | 61.2° | 60.0° |
| C1 | C2 | C9 | H13 | 178.6° | 180.0° |
| C1 | C2 | C9 | H14 | 61.5° | 60.1° |
| C1 | C2 | N | H15 | 59.6° | 180.0° |
| C1 | C2 | N | H16 | 179.6° | 56.1° |
| C3 | C2 | C1 | C | 59.2° | 60.0° |
| C2 | C3 | C4 | C6 | 60.6° | 60.0° |
| C2 | C3 | C4 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | H7 | 120.1° | 120.0° |
| C2 | C3 | C4 | C5 | 59.4° | 60.0° |
| C3 | C2 | C1 | H2 | 60.9° | 60.0° |
| C3 | C2 | C1 | H3 | 179.3° | 179.9° |
| C2 | C3 | H6 | H7 | 119.8° | 120.0° |
| C2 | C3 | C4 | H8 | 179.4° | 180.0° |
| C3 | C2 | C9 | H13 | 59.6° | 60.0° |
| C3 | C2 | C9 | H14 | 179.5° | 180.0° |
| C3 | C2 | N | H15 | 60.9° | 60.0° |
| C3 | C2 | N | H16 | 59.1° | 176.1° |
| C1 | C | O | C5 | 119.4° | 120.0° |
| C1 | C | C5 | C4 | 60.1° | 59.9° |
| C | C1 | H2 | H3 | 119.7° | 120.1° |
| C1 | C | C8 | H4 | 59.7° | 60.0° |
| C1 | C | C8 | H5 | 179.7° | 180.0° |
| C1 | C | C5 | H9 | 59.9° | 180.0° |
| C1 | C | C5 | H10 | 179.8° | 60.0° |
| C1 | C | O | H18 | 59.7° | 180.0° |
| O | C | C5 | C4 | 179.0° | 179.9° |
| O | C | C1 | H2 | 59.0° | 60.0° |
| O | C | C1 | H3 | 60.9° | 60.0° |
| O | C | C8 | H4 | 60.1° | 59.9° |
| O | C | C8 | H5 | 59.9° | 60.0° |
| O | C | C5 | H9 | 59.0° | 60.0° |
| O | C | C5 | H10 | 61.0° | 60.0° |
| C | C5 | C4 | C6 | 60.1° | 60.0° |
| C | C5 | C4 | C3 | 59.8° | 60.0° |
| C | C5 | C4 | H9 | 120.0° | 120.1° |
| C | C5 | C4 | H10 | 120.0° | 120.0° |
| C5 | C | C1 | H2 | 59.9° | 60.0° |
| C5 | C | C1 | H3 | 179.7° | 180.0° |
| C5 | C | C8 | H4 | 180.0° | 180.0° |
| C5 | C | C8 | H5 | 60.0° | 60.0° |
| C | C5 | C4 | H8 | 179.9° | 180.0° |
| C | C5 | H9 | H10 | 120.0° | 120.0° |
| C5 | C | O | H18 | 59.7° | 60.0° |
| C6 | C4 | C3 | C5 | 119.9° | 119.9° |
| C6 | C4 | C3 | H8 | 120.0° | 120.0° |
| C6 | C4 | C5 | H8 | 120.1° | 120.0° |
| C4 | C6 | C7 | H1 | 180.0° | 179.9° |
| C6 | C4 | C3 | H6 | 59.5° | 60.1° |
| C6 | C4 | C3 | H7 | 179.4° | 180.0° |
| C6 | C4 | C5 | H9 | 180.0° | 60.0° |
| C6 | C4 | C5 | H10 | 60.0° | 180.0° |
| C4 | C6 | H11 | H12 | 120.0° | 120.0° |
| C3 | C4 | C5 | H8 | 120.0° | 120.0° |
| C4 | C3 | H6 | H7 | 119.8° | 120.0° |
| C3 | C4 | C5 | H9 | 60.1° | 180.0° |
| C3 | C4 | C5 | H10 | 179.9° | 60.0° |
| C3 | C4 | C6 | H11 | 180.0° | 180.0° |
| C3 | C4 | C6 | H12 | 60.1° | 60.0° |
| C5 | C4 | C3 | H6 | 179.4° | 180.0° |
| C5 | C4 | C3 | H7 | 60.7° | 60.0° |
| C4 | C5 | H9 | H10 | 120.0° | 119.9° |
| C5 | C4 | C6 | H11 | 59.9° | 60.0° |
| C5 | C4 | C6 | H12 | 179.9° | 180.0° |
| H1 | C7 | C8 | H4 | 60.0° | 60.0° |
| H1 | C7 | C8 | H5 | 60.0° | 60.0° |
| H1 | C7 | C6 | H11 | 60.0° | 60.0° |
| H1 | C7 | C6 | H12 | 60.0° | 60.0° |
| H1 | C7 | C9 | H13 | 60.8° | 59.9° |
| H1 | C7 | C9 | H14 | 59.1° | 60.0° |
| H6 | C3 | C4 | H8 | 60.5° | 60.0° |
| H7 | C3 | C4 | H8 | 59.3° | 60.0° |
| H8 | C4 | C5 | H9 | 59.9° | 59.9° |
| H8 | C4 | C5 | H10 | 60.1° | 60.0° |
| H8 | C4 | C6 | H11 | 60.1° | 59.9° |
| H8 | C4 | C6 | H12 | 59.9° | 60.1° |
