S9M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.36Å | 1.40Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| F04 | C03 | sing | 1.35Å | 1.37Å | |
| C05 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| F07 | C06 | sing | 1.35Å | 1.36Å | |
| C08 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.55Å | |
| C11 | C10 | sing | 1.55Å | 1.53Å | |
| C12 | C11 | sing | 1.55Å | 1.52Å | |
| N13 | C12 | sing | 1.48Å | 1.31Å | |
| N14 | N13 | sing | 1.46Å | 1.61Å | |
| C02 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N14 | sing | 1.48Å | 1.30Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 118.0° | 120.0° |
| O01 | C02 | C09 | 122.2° | 120.0° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | F04 | 120.8° | 120.0° |
| C02 | C03 | C05 | 120.6° | 120.0° |
| C03 | C02 | C09 | 119.8° | 119.9° |
| F04 | C03 | C05 | 118.6° | 120.0° |
| C03 | C05 | C06 | 119.9° | 120.0° |
| C03 | C05 | H051 | 120.1° | 120.0° |
| C05 | C06 | F07 | 119.4° | 119.9° |
| C05 | C06 | C08 | 120.0° | 120.1° |
| C06 | C05 | H051 | 120.0° | 120.0° |
| F07 | C06 | C08 | 120.6° | 120.0° |
| C06 | C08 | C09 | 121.2° | 120.1° |
| C06 | C08 | H081 | 119.4° | 119.9° |
| C08 | C09 | C10 | 115.6° | 120.0° |
| C08 | C09 | C02 | 118.6° | 120.0° |
| C09 | C08 | H081 | 119.4° | 119.9° |
| C09 | C10 | C11 | 119.1° | 110.6° |
| C10 | C09 | C02 | 125.8° | 120.0° |
| C09 | C10 | N14 | 117.5° | 110.6° |
| C09 | C10 | H101 | 104.0° | 110.5° |
| C10 | C11 | C12 | 101.8° | 101.2° |
| C11 | C10 | N14 | 104.0° | 103.8° |
| C11 | C10 | H101 | 104.1° | 110.7° |
| C10 | C11 | H111 | 111.3° | 111.1° |
| C10 | C11 | H112 | 111.3° | 111.0° |
| C11 | C12 | N13 | 105.2° | 103.7° |
| C12 | C11 | H111 | 111.3° | 111.1° |
| C12 | C11 | H112 | 111.3° | 111.1° |
| C11 | C12 | H121 | 110.5° | 110.5° |
| C11 | C12 | H122 | 110.5° | 110.6° |
| C12 | N13 | N14 | 108.6° | 108.5° |
| N13 | C12 | H121 | 110.5° | 110.6° |
| N13 | C12 | H122 | 110.5° | 110.7° |
| C12 | N13 | H131 | 109.7° | 111.0° |
| N13 | N14 | C10 | 99.3° | 108.5° |
| N14 | N13 | H131 | 109.7° | 111.0° |
| N13 | N14 | H141 | 112.0° | 111.0° |
| N14 | C10 | H101 | 106.7° | 110.6° |
| C10 | N14 | H141 | 112.0° | 111.1° |
| H111 | C11 | H112 | 109.5° | 110.9° |
| H121 | C12 | H122 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C09 | 178.0° | 179.6° |
| O01 | C02 | C03 | F04 | 0.4° | 0.1° |
| O01 | C02 | C03 | C05 | 179.5° | 180.0° |
| O01 | C02 | C09 | C08 | 179.4° | 179.8° |
| O01 | C02 | C09 | C10 | 3.0° | 0.0° |
| C02 | C03 | F04 | C05 | 179.9° | 179.9° |
| C02 | C03 | C05 | C06 | 0.8° | 0.0° |
| C03 | C02 | C09 | C08 | 1.5° | 0.6° |
| C03 | C02 | C09 | C10 | 179.1° | 179.7° |
| C02 | C03 | C05 | H051 | 179.3° | 180.0° |
| C03 | C02 | O01 | H011 | 180.0° | 89.7° |
| F04 | C03 | C05 | C06 | 179.1° | 179.9° |
| F04 | C03 | C02 | C09 | 178.4° | 179.8° |
| F04 | C03 | C05 | H051 | 0.8° | 0.0° |
| C03 | C05 | C06 | H051 | 180.0° | 180.0° |
| C03 | C05 | C06 | F07 | 179.3° | 180.0° |
| C03 | C05 | C06 | C08 | 0.0° | 0.0° |
| C05 | C03 | C02 | C09 | 1.5° | 0.3° |
| C05 | C06 | F07 | C08 | 179.3° | 180.0° |
| C05 | C06 | C08 | C09 | 0.1° | 0.3° |
| C05 | C06 | C08 | H081 | 180.0° | 180.0° |
| F07 | C06 | C08 | C09 | 179.2° | 179.7° |
| F07 | C06 | C05 | H051 | 0.7° | 0.0° |
| F07 | C06 | C08 | H081 | 0.8° | 0.0° |
| C06 | C08 | C09 | H081 | 180.0° | 179.7° |
| C06 | C08 | C09 | C10 | 178.6° | 179.7° |
| C06 | C08 | C09 | C02 | 0.8° | 0.6° |
| C08 | C06 | C05 | H051 | 180.0° | 180.0° |
| C08 | C09 | C10 | C02 | 177.6° | 179.7° |
| C08 | C09 | C10 | C11 | 153.6° | 90.5° |
| C08 | C09 | C10 | N14 | 79.3° | 23.8° |
| C08 | C09 | C10 | H101 | 38.3° | 146.6° |
| C09 | C10 | C11 | N14 | 133.2° | 118.6° |
| C09 | C10 | C11 | H101 | 115.2° | 122.7° |
| C09 | C10 | C11 | C12 | 174.9° | 154.2° |
| C09 | C10 | N14 | N13 | 178.4° | 141.5° |
| C09 | C10 | N14 | H101 | 116.2° | 122.7° |
| C10 | C09 | C08 | H081 | 1.4° | 0.1° |
| C09 | C10 | C11 | H111 | 66.4° | 87.8° |
| C09 | C10 | C11 | H112 | 56.1° | 36.2° |
| C09 | C10 | N14 | H141 | 63.2° | 96.3° |
| C10 | C11 | C12 | H111 | 118.7° | 118.0° |
| C10 | C11 | C12 | H112 | 118.8° | 118.0° |
| C10 | C11 | C12 | N13 | 16.6° | 35.6° |
| C11 | C10 | N14 | N13 | 44.3° | 22.9° |
| C11 | C10 | C09 | C02 | 24.0° | 89.2° |
| C11 | C10 | N14 | H101 | 109.7° | 118.7° |
| C10 | C11 | H111 | H112 | 123.6° | 124.0° |
| C10 | C11 | C12 | H121 | 102.8° | 83.0° |
| C10 | C11 | C12 | H122 | 135.9° | 154.4° |
| C11 | C10 | N14 | H141 | 162.6° | 145.1° |
| C11 | C12 | N13 | H121 | 119.3° | 118.5° |
| C11 | C12 | N13 | H122 | 119.4° | 118.7° |
| C11 | C12 | N13 | N14 | 8.8° | 22.9° |
| C12 | C11 | C10 | N14 | 41.7° | 35.6° |
| C12 | C11 | C10 | H101 | 69.9° | 83.1° |
| C12 | C11 | H111 | H112 | 123.6° | 124.1° |
| C11 | C12 | H121 | H122 | 122.0° | 122.7° |
| C11 | C12 | N13 | H131 | 111.0° | 145.1° |
| C12 | N13 | N14 | H131 | 119.8° | 122.2° |
| C12 | N13 | N14 | C10 | 35.8° | 0.0° |
| N13 | C12 | C11 | H111 | 135.3° | 153.6° |
| N13 | C12 | C11 | H112 | 102.2° | 82.4° |
| N13 | C12 | H121 | H122 | 122.0° | 122.9° |
| C12 | N13 | N14 | H141 | 154.1° | 122.3° |
| N13 | N14 | C10 | H141 | 118.3° | 122.3° |
| N13 | N14 | C10 | H101 | 65.4° | 95.8° |
| N14 | N13 | C12 | H121 | 128.1° | 95.6° |
| N14 | N13 | C12 | H122 | 110.5° | 141.6° |
| C02 | C09 | C10 | N14 | 103.1° | 156.4° |
| C02 | C09 | C10 | H101 | 139.3° | 33.7° |
| C02 | C09 | C08 | H081 | 179.2° | 179.7° |
| C09 | C02 | O01 | H011 | 2.1° | 90.0° |
| N14 | C10 | C11 | H111 | 160.4° | 153.6° |
| N14 | C10 | C11 | H112 | 77.1° | 82.4° |
| C10 | N14 | N13 | H131 | 84.0° | 122.3° |
| H101 | C10 | C11 | H111 | 48.8° | 35.0° |
| H101 | C10 | C11 | H112 | 171.3° | 158.9° |
| H101 | C10 | N14 | H141 | 52.9° | 26.4° |
| H111 | C11 | C12 | H121 | 16.0° | 35.1° |
| H111 | C11 | C12 | H122 | 105.3° | 87.6° |
| H112 | C11 | C12 | H121 | 138.5° | 159.1° |
| H112 | C11 | C12 | H122 | 17.2° | 36.4° |
| H121 | C12 | N13 | H131 | 8.3° | 26.6° |
| H122 | C12 | N13 | H131 | 129.6° | 96.2° |
| H131 | N13 | N14 | H141 | 34.3° | 0.0° |
