99X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | N03 | sing | 1.46Å | 1.44Å | |
| N03 | C04 | sing | 1.36Å | 1.52Å | |
| N03 | C02 | sing | 1.39Å | 1.52Å | |
| O13 | C04 | doub | 1.22Å | 1.19Å | |
| C08 | C02 | doub | 1.38Å | 1.55Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.54Å | Aromatic |
| C04 | C09 | sing | 1.47Å | 1.58Å | |
| C02 | C01 | sing | 1.39Å | 1.52Å | Aromatic |
| C07 | C06 | doub | 1.37Å | 1.54Å | Aromatic |
| C01 | C09 | doub | 1.40Å | 1.47Å | Aromatic |
| C01 | C05 | sing | 1.40Å | 1.48Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.55Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.57Å | Aromatic |
| C06 | S15 | sing | 1.76Å | 1.78Å | |
| C05 | C12 | doub | 1.40Å | 1.54Å | Aromatic |
| O16 | S15 | doub | 1.42Å | 1.46Å | |
| C10 | C11 | doub | 1.39Å | 1.55Å | Aromatic |
| S15 | O17 | doub | 1.42Å | 1.47Å | |
| S15 | N18 | sing | 1.66Å | 1.70Å | |
| C12 | C11 | sing | 1.37Å | 1.54Å | Aromatic |
| C20 | N18 | sing | 1.47Å | 1.32Å | |
| C20 | C21 | sing | 1.55Å | 1.62Å | |
| N18 | C23 | sing | 1.47Å | 1.56Å | |
| C23 | C22 | sing | 1.54Å | 1.55Å | |
| C23 | C24 | sing | 1.53Å | 1.43Å | |
| C21 | C22 | sing | 1.55Å | 1.29Å | |
| C24 | O25 | sing | 1.43Å | 1.41Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| O25 | H251 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C14 | N03 | 105.9° | 109.4° |
| C19 | C14 | H141 | 110.4° | 109.4° |
| C19 | C14 | H142 | 110.4° | 109.5° |
| C14 | C19 | H191 | 109.5° | 109.5° |
| C14 | C19 | H192 | 109.5° | 109.4° |
| C14 | C19 | H193 | 109.5° | 109.5° |
| C14 | N03 | C04 | 128.5° | 124.8° |
| C14 | N03 | C02 | 123.4° | 124.9° |
| N03 | C14 | H141 | 110.3° | 109.5° |
| N03 | C14 | H142 | 110.4° | 109.5° |
| C04 | N03 | C02 | 108.1° | 110.3° |
| N03 | C04 | O13 | 125.4° | 126.0° |
| N03 | C04 | C09 | 107.4° | 108.0° |
| N03 | C02 | C08 | 131.6° | 137.0° |
| N03 | C02 | C01 | 107.1° | 106.9° |
| O13 | C04 | C09 | 127.2° | 126.0° |
| C02 | C08 | C07 | 117.2° | 120.0° |
| C08 | C02 | C01 | 121.2° | 116.1° |
| C02 | C08 | H081 | 121.4° | 120.0° |
| C08 | C07 | C06 | 119.9° | 123.2° |
| C08 | C07 | H071 | 120.1° | 118.4° |
| C07 | C08 | H081 | 121.4° | 120.0° |
| C04 | C09 | C01 | 106.3° | 104.2° |
| C04 | C09 | C10 | 135.9° | 139.1° |
| C02 | C01 | C09 | 111.0° | 110.6° |
| C02 | C01 | C05 | 123.3° | 125.1° |
| C07 | C06 | C05 | 122.2° | 118.5° |
| C07 | C06 | S15 | 117.2° | 120.7° |
| C06 | C07 | H071 | 120.1° | 118.4° |
| C09 | C01 | C05 | 125.7° | 124.3° |
| C01 | C09 | C10 | 117.8° | 116.7° |
| C01 | C05 | C06 | 116.3° | 117.0° |
| C01 | C05 | C12 | 118.7° | 117.2° |
| C09 | C10 | C11 | 118.6° | 119.7° |
| C09 | C10 | H101 | 120.7° | 120.2° |
| C05 | C06 | S15 | 120.6° | 120.7° |
| C06 | C05 | C12 | 125.0° | 125.8° |
| C06 | S15 | O16 | 109.3° | 106.4° |
| C06 | S15 | O17 | 114.4° | 106.4° |
| C06 | S15 | N18 | 102.2° | 107.2° |
| C05 | C12 | C11 | 118.0° | 119.0° |
| C05 | C12 | H121 | 121.0° | 120.6° |
| O16 | S15 | O17 | 106.3° | 123.2° |
| O16 | S15 | N18 | 111.2° | 106.4° |
| C10 | C11 | C12 | 121.2° | 123.1° |
| C11 | C10 | H101 | 120.7° | 120.1° |
| C10 | C11 | H111 | 119.4° | 118.4° |
| O17 | S15 | N18 | 113.4° | 106.4° |
| S15 | N18 | C20 | 119.6° | 125.7° |
| S15 | N18 | C23 | 124.7° | 125.6° |
| C12 | C11 | H111 | 119.4° | 118.5° |
| C11 | C12 | H121 | 121.0° | 120.5° |
| N18 | C20 | C21 | 106.9° | 104.9° |
| C20 | N18 | C23 | 102.4° | 108.7° |
| N18 | C20 | H201 | 110.1° | 110.4° |
| N18 | C20 | H202 | 110.1° | 110.4° |
| C20 | C21 | C22 | 103.9° | 101.5° |
| C21 | C20 | H201 | 110.1° | 110.3° |
| C21 | C20 | H202 | 110.1° | 110.4° |
| C20 | C21 | H211 | 110.8° | 111.0° |
| C20 | C21 | H212 | 110.8° | 111.0° |
| N18 | C23 | C22 | 106.1° | 107.3° |
| N18 | C23 | C24 | 111.9° | 109.9° |
| N18 | C23 | H231 | 109.0° | 109.9° |
| C22 | C23 | C24 | 109.9° | 109.9° |
| C23 | C22 | C21 | 105.1° | 103.0° |
| C23 | C22 | H222 | 110.6° | 110.7° |
| C23 | C22 | H221 | 110.6° | 110.9° |
| C22 | C23 | H231 | 109.1° | 109.8° |
| C23 | C24 | O25 | 111.6° | 109.4° |
| C23 | C24 | H241 | 108.9° | 109.5° |
| C23 | C24 | H242 | 109.0° | 109.5° |
| C24 | C23 | H231 | 110.7° | 110.0° |
| C22 | C21 | H211 | 110.8° | 111.0° |
| C22 | C21 | H212 | 110.9° | 111.0° |
| C21 | C22 | H222 | 110.6° | 110.7° |
| C21 | C22 | H221 | 110.6° | 110.7° |
| O25 | C24 | H241 | 108.9° | 109.4° |
| O25 | C24 | H242 | 108.9° | 109.5° |
| C24 | O25 | H251 | 109.5° | 114.0° |
| H201 | C20 | H202 | 109.5° | 110.4° |
| H211 | C21 | H212 | 109.5° | 111.0° |
| H222 | C22 | H221 | 109.4° | 110.7° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C14 | N03 | H141 | 119.4° | 119.9° |
| C19 | C14 | N03 | H142 | 119.4° | 120.0° |
| C19 | C14 | N03 | C04 | 100.2° | 90.0° |
| C19 | C14 | N03 | C02 | 78.0° | 90.0° |
| C19 | C14 | H141 | H142 | 121.7° | 120.0° |
| C14 | C19 | H191 | H192 | 120.0° | 120.0° |
| C14 | C19 | H191 | H193 | 120.0° | 120.0° |
| C14 | C19 | H192 | H193 | 120.0° | 120.0° |
| C14 | N03 | C04 | C02 | 178.4° | 180.0° |
| C14 | N03 | C04 | O13 | 1.6° | 0.0° |
| C14 | N03 | C02 | C08 | 1.2° | 0.0° |
| C14 | N03 | C04 | C09 | 179.3° | 180.0° |
| C14 | N03 | C02 | C01 | 179.4° | 180.0° |
| N03 | C14 | H141 | H142 | 121.6° | 120.1° |
| N03 | C14 | C19 | H191 | 180.0° | 60.0° |
| N03 | C14 | C19 | H192 | 60.0° | 180.0° |
| N03 | C14 | C19 | H193 | 60.0° | 60.0° |
| N03 | C04 | O13 | C09 | 178.9° | 180.0° |
| C04 | N03 | C02 | C08 | 179.7° | 180.0° |
| C04 | N03 | C02 | C01 | 0.9° | 0.0° |
| N03 | C04 | C09 | C01 | 0.6° | 0.0° |
| N03 | C04 | C09 | C10 | 179.5° | 180.0° |
| C04 | N03 | C14 | H141 | 19.2° | 150.1° |
| C04 | N03 | C14 | H142 | 140.4° | 30.0° |
| C02 | N03 | C04 | O13 | 180.0° | 180.0° |
| N03 | C02 | C08 | C01 | 179.3° | 180.0° |
| N03 | C02 | C08 | C07 | 179.9° | 179.9° |
| C02 | N03 | C04 | C09 | 0.9° | 0.0° |
| N03 | C02 | C01 | C09 | 0.5° | 0.0° |
| N03 | C02 | C01 | C05 | 180.0° | 179.4° |
| N03 | C02 | C08 | H081 | 0.1° | 0.0° |
| C02 | N03 | C14 | H141 | 162.5° | 29.9° |
| C02 | N03 | C14 | H142 | 41.4° | 150.0° |
| O13 | C04 | C09 | C01 | 179.6° | 180.0° |
| O13 | C04 | C09 | C10 | 0.4° | 0.0° |
| C02 | C08 | C07 | H081 | 180.0° | 179.9° |
| C02 | C08 | C07 | C06 | 1.0° | 0.8° |
| C08 | C02 | C01 | C09 | 180.0° | 180.0° |
| C08 | C02 | C01 | C05 | 0.5° | 0.6° |
| C02 | C08 | C07 | H071 | 179.0° | 179.9° |
| C07 | C08 | C02 | C01 | 0.6° | 0.1° |
| C08 | C07 | C06 | H071 | 180.0° | 179.3° |
| C08 | C07 | C06 | C05 | 1.3° | 0.7° |
| C08 | C07 | C06 | S15 | 177.7° | 179.3° |
| C04 | C09 | C01 | C02 | 0.0° | 0.0° |
| C04 | C09 | C01 | C10 | 180.0° | 180.0° |
| C04 | C09 | C01 | C05 | 179.4° | 179.5° |
| C04 | C09 | C10 | C11 | 179.5° | 180.0° |
| C04 | C09 | C10 | H101 | 0.5° | 0.3° |
| C02 | C01 | C09 | C05 | 179.5° | 179.4° |
| C02 | C01 | C09 | C10 | 180.0° | 180.0° |
| C02 | C01 | C05 | C06 | 0.8° | 0.6° |
| C02 | C01 | C05 | C12 | 179.8° | 179.8° |
| C01 | C02 | C08 | H081 | 179.4° | 180.0° |
| C07 | C06 | C05 | C01 | 1.2° | 0.0° |
| C07 | C06 | C05 | S15 | 176.3° | 180.0° |
| C07 | C06 | C05 | C12 | 179.4° | 179.1° |
| C07 | C06 | S15 | O16 | 21.4° | 131.5° |
| C07 | C06 | S15 | O17 | 140.5° | 1.4° |
| C07 | C06 | S15 | N18 | 96.5° | 115.0° |
| C06 | C07 | C08 | H081 | 179.1° | 179.4° |
| C09 | C01 | C05 | C06 | 179.8° | 180.0° |
| C09 | C01 | C05 | C12 | 0.4° | 0.8° |
| C01 | C09 | C10 | C11 | 0.5° | 0.0° |
| C01 | C09 | C10 | H101 | 179.5° | 179.6° |
| C05 | C01 | C09 | C10 | 0.5° | 0.6° |
| C01 | C05 | C06 | C12 | 179.4° | 179.1° |
| C01 | C05 | C06 | S15 | 177.5° | 180.0° |
| C01 | C05 | C12 | C11 | 0.1° | 0.4° |
| C01 | C05 | C12 | H121 | 179.9° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.3° | 0.3° |
| C09 | C10 | C11 | H111 | 179.7° | 179.8° |
| C05 | C06 | S15 | O16 | 162.1° | 48.5° |
| C05 | C06 | S15 | O17 | 43.1° | 178.5° |
| C05 | C06 | S15 | N18 | 80.0° | 65.0° |
| C06 | C05 | C12 | C11 | 179.5° | 179.6° |
| C05 | C06 | C07 | H071 | 178.7° | 180.0° |
| C06 | C05 | C12 | H121 | 0.5° | 0.9° |
| S15 | C06 | C05 | C12 | 3.1° | 0.8° |
| C06 | S15 | O16 | O17 | 124.0° | 123.0° |
| C06 | S15 | O16 | N18 | 112.1° | 114.0° |
| C06 | S15 | O17 | N18 | 116.7° | 114.1° |
| C06 | S15 | N18 | C20 | 62.1° | 90.0° |
| C06 | S15 | N18 | C23 | 71.8° | 90.0° |
| S15 | C06 | C07 | H071 | 2.2° | 0.1° |
| C05 | C12 | C11 | C10 | 0.1° | 0.1° |
| C05 | C12 | C11 | H121 | 180.0° | 179.6° |
| C05 | C12 | C11 | H111 | 179.9° | 180.0° |
| O16 | S15 | O17 | N18 | 122.5° | 123.0° |
| O16 | S15 | N18 | C20 | 54.5° | 23.5° |
| O16 | S15 | N18 | C23 | 171.6° | 156.5° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.9° | 179.5° |
| O17 | S15 | N18 | C20 | 174.2° | 156.5° |
| O17 | S15 | N18 | C23 | 51.9° | 23.5° |
| S15 | N18 | C20 | C23 | 142.7° | 180.0° |
| S15 | N18 | C20 | C21 | 172.3° | 155.9° |
| S15 | N18 | C23 | C22 | 151.8° | 178.9° |
| S15 | N18 | C23 | C24 | 88.4° | 61.6° |
| S15 | N18 | C20 | H201 | 68.1° | 37.0° |
| S15 | N18 | C20 | H202 | 52.7° | 85.3° |
| S15 | N18 | C23 | H231 | 34.4° | 59.5° |
| C12 | C11 | C10 | H101 | 179.7° | 180.0° |
| N18 | C20 | C21 | H201 | 119.6° | 118.9° |
| N18 | C20 | C21 | H202 | 119.6° | 118.9° |
| C20 | N18 | C23 | C22 | 11.7° | 1.1° |
| C20 | N18 | C23 | C24 | 131.5° | 118.4° |
| N18 | C20 | C21 | C22 | 42.9° | 37.0° |
| N18 | C20 | H201 | H202 | 121.2° | 122.3° |
| N18 | C20 | C21 | H211 | 76.2° | 155.1° |
| N18 | C20 | C21 | H212 | 162.0° | 81.0° |
| C20 | N18 | C23 | H231 | 105.7° | 120.4° |
| C21 | C20 | N18 | C23 | 29.6° | 24.1° |
| C20 | C21 | C22 | C23 | 31.6° | 35.5° |
| C20 | C21 | C22 | H211 | 119.1° | 118.1° |
| C20 | C21 | C22 | H212 | 119.1° | 118.0° |
| C21 | C20 | H201 | H202 | 121.2° | 122.3° |
| C20 | C21 | H211 | H212 | 122.6° | 123.9° |
| C20 | C21 | C22 | H222 | 87.7° | 82.8° |
| C20 | C21 | C22 | H221 | 151.0° | 154.0° |
| N18 | C23 | C22 | C24 | 121.1° | 119.5° |
| N18 | C23 | C22 | H231 | 117.3° | 119.4° |
| N18 | C23 | C24 | H231 | 121.9° | 121.1° |
| N18 | C23 | C22 | C21 | 15.6° | 22.2° |
| N18 | C23 | C24 | O25 | 173.7° | 65.0° |
| C23 | N18 | C20 | H201 | 149.3° | 143.0° |
| C23 | N18 | C20 | H202 | 89.9° | 94.7° |
| N18 | C23 | C22 | H222 | 103.7° | 96.1° |
| N18 | C23 | C22 | H221 | 135.0° | 140.6° |
| N18 | C23 | C24 | H241 | 66.0° | 175.1° |
| N18 | C23 | C24 | H242 | 53.4° | 55.0° |
| C22 | C23 | C24 | H231 | 120.6° | 121.0° |
| C23 | C22 | C21 | H222 | 119.3° | 118.3° |
| C23 | C22 | C21 | H221 | 119.3° | 118.6° |
| C22 | C23 | C24 | O25 | 56.2° | 52.8° |
| C23 | C22 | C21 | H211 | 87.5° | 153.5° |
| C23 | C22 | C21 | H212 | 150.7° | 82.6° |
| C23 | C22 | H222 | H221 | 122.0° | 123.4° |
| C22 | C23 | C24 | H241 | 176.5° | 67.1° |
| C22 | C23 | C24 | H242 | 64.1° | 172.8° |
| C24 | C23 | C22 | C21 | 105.5° | 141.6° |
| C23 | C24 | O25 | H241 | 120.3° | 120.0° |
| C23 | C24 | O25 | H242 | 120.3° | 120.0° |
| C24 | C23 | C22 | H222 | 135.2° | 23.3° |
| C24 | C23 | C22 | H221 | 13.8° | 99.9° |
| C23 | C24 | H241 | H242 | 119.1° | 120.0° |
| C23 | C24 | O25 | H251 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 162.5° | 155.9° |
| C22 | C21 | C20 | H202 | 76.7° | 81.9° |
| C22 | C21 | H211 | H212 | 122.6° | 123.9° |
| C21 | C22 | H222 | H221 | 122.0° | 123.1° |
| C21 | C22 | C23 | H231 | 133.0° | 97.3° |
| O25 | C24 | H241 | H242 | 119.0° | 120.0° |
| O25 | C24 | C23 | H231 | 64.4° | 173.9° |
| H101 | C10 | C11 | H111 | 0.3° | 0.1° |
| H201 | C20 | C21 | H211 | 43.4° | 86.1° |
| H201 | C20 | C21 | H212 | 78.4° | 37.9° |
| H202 | C20 | C21 | H211 | 164.2° | 36.2° |
| H202 | C20 | C21 | H212 | 42.4° | 160.1° |
| H211 | C21 | C22 | H222 | 153.2° | 35.2° |
| H211 | C21 | C22 | H221 | 31.9° | 87.9° |
| H212 | C21 | C22 | H222 | 31.4° | 159.1° |
| H212 | C21 | C22 | H221 | 89.9° | 36.0° |
| H222 | C22 | C23 | H231 | 13.6° | 144.4° |
| H221 | C22 | C23 | H231 | 107.7° | 21.2° |
| H241 | C24 | C23 | H231 | 55.9° | 53.9° |
| H241 | C24 | O25 | H251 | 59.7° | 60.0° |
| H242 | C24 | C23 | H231 | 175.3° | 66.1° |
| H242 | C24 | O25 | H251 | 59.6° | 60.0° |
| H071 | C07 | C08 | H081 | 0.9° | 0.1° |
| H111 | C11 | C12 | H121 | 0.1° | 0.5° |
| H141 | C14 | C19 | H191 | 60.6° | 60.0° |
| H141 | C14 | C19 | H192 | 59.4° | 60.0° |
| H141 | C14 | C19 | H193 | 179.4° | 180.0° |
| H142 | C14 | C19 | H191 | 60.6° | 180.0° |
| H142 | C14 | C19 | H192 | 179.4° | 60.0° |
| H142 | C14 | C19 | H193 | 59.4° | 60.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
