99U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C23 | sing | 1.53Å | 1.53Å | |
| C14 | N03 | sing | 1.47Å | 1.45Å | |
| N03 | C04 | sing | 1.36Å | 1.51Å | |
| N03 | C02 | sing | 1.39Å | 1.54Å | |
| O13 | C04 | doub | 1.22Å | 1.22Å | |
| C08 | C02 | doub | 1.38Å | 1.57Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.55Å | Aromatic |
| C04 | C09 | sing | 1.47Å | 1.59Å | |
| C02 | C01 | sing | 1.39Å | 1.51Å | Aromatic |
| C07 | C06 | doub | 1.37Å | 1.55Å | Aromatic |
| C01 | C09 | doub | 1.40Å | 1.49Å | Aromatic |
| C01 | C05 | sing | 1.39Å | 1.48Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.51Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.59Å | Aromatic |
| C06 | S15 | sing | 1.76Å | 1.76Å | |
| C05 | C12 | doub | 1.40Å | 1.53Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.56Å | Aromatic |
| O16 | S15 | doub | 1.42Å | 1.46Å | |
| S15 | O17 | doub | 1.42Å | 1.45Å | |
| S15 | N18 | sing | 1.66Å | 1.72Å | |
| C12 | C11 | sing | 1.37Å | 1.55Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.63Å | |
| N18 | C22 | sing | 1.47Å | 1.32Å | |
| C19 | C20 | sing | 1.55Å | 1.36Å | |
| C22 | C21 | sing | 1.54Å | 1.58Å | |
| C20 | C21 | sing | 1.55Å | 1.55Å | |
| 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 | |
| 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 | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C14 | N03 | 104.7° | 109.4° |
| C23 | C14 | H141 | 110.7° | 109.4° |
| C23 | C14 | H142 | 110.7° | 109.5° |
| C14 | C23 | H233 | 109.5° | 109.4° |
| C14 | C23 | H232 | 109.4° | 109.5° |
| C14 | C23 | H231 | 109.5° | 109.5° |
| C14 | N03 | C04 | 127.7° | 124.8° |
| C14 | N03 | C02 | 123.0° | 124.8° |
| N03 | C14 | H141 | 110.6° | 109.5° |
| N03 | C14 | H142 | 110.7° | 109.5° |
| C04 | N03 | C02 | 109.2° | 110.3° |
| N03 | C04 | O13 | 126.8° | 126.0° |
| N03 | C04 | C09 | 106.6° | 108.0° |
| N03 | C02 | C08 | 131.6° | 137.0° |
| N03 | C02 | C01 | 106.4° | 106.9° |
| O13 | C04 | C09 | 126.6° | 126.0° |
| C02 | C08 | C07 | 116.8° | 119.9° |
| C08 | C02 | C01 | 122.0° | 116.1° |
| C02 | C08 | H081 | 121.6° | 120.0° |
| C08 | C07 | C06 | 119.6° | 123.3° |
| C08 | C07 | H071 | 120.2° | 118.3° |
| C07 | C08 | H081 | 121.6° | 120.1° |
| C04 | C09 | C01 | 106.7° | 104.2° |
| C04 | C09 | C10 | 133.9° | 139.0° |
| C02 | C01 | C09 | 111.0° | 110.6° |
| C02 | C01 | C05 | 122.9° | 125.1° |
| C07 | C06 | C05 | 122.1° | 118.5° |
| C07 | C06 | S15 | 118.5° | 120.8° |
| C06 | C07 | H071 | 120.2° | 118.4° |
| C09 | C01 | C05 | 126.1° | 124.3° |
| C01 | C09 | C10 | 119.3° | 116.7° |
| C01 | C05 | C06 | 116.6° | 117.0° |
| C01 | C05 | C12 | 117.0° | 117.2° |
| C09 | C10 | C11 | 117.2° | 119.7° |
| C09 | C10 | H101 | 121.4° | 120.2° |
| C05 | C06 | S15 | 119.3° | 120.7° |
| C06 | C05 | C12 | 126.4° | 125.8° |
| C06 | S15 | O16 | 112.8° | 106.4° |
| C06 | S15 | O17 | 115.0° | 106.4° |
| C06 | S15 | N18 | 99.1° | 107.2° |
| C05 | C12 | C11 | 119.0° | 118.9° |
| C05 | C12 | H121 | 120.5° | 120.5° |
| C10 | C11 | C12 | 121.4° | 123.1° |
| C11 | C10 | H101 | 121.4° | 120.1° |
| C10 | C11 | H111 | 119.3° | 118.4° |
| O16 | S15 | O17 | 109.3° | 123.2° |
| O16 | S15 | N18 | 108.7° | 106.4° |
| O17 | S15 | N18 | 111.5° | 106.4° |
| S15 | N18 | C19 | 126.0° | 125.7° |
| S15 | N18 | C22 | 125.6° | 125.6° |
| C12 | C11 | H111 | 119.3° | 118.4° |
| C11 | C12 | H121 | 120.5° | 120.5° |
| C19 | N18 | C22 | 108.3° | 108.7° |
| N18 | C19 | C20 | 108.0° | 104.8° |
| N18 | C19 | H191 | 109.8° | 110.4° |
| N18 | C19 | H192 | 109.8° | 110.4° |
| N18 | C22 | C21 | 105.5° | 107.3° |
| N18 | C22 | H222 | 110.5° | 109.9° |
| N18 | C22 | H221 | 110.5° | 110.0° |
| C19 | C20 | C21 | 106.7° | 101.6° |
| C19 | C20 | H201 | 110.2° | 111.0° |
| C19 | C20 | H202 | 110.2° | 111.0° |
| C20 | C19 | H191 | 109.8° | 110.4° |
| C20 | C19 | H192 | 109.8° | 110.4° |
| C22 | C21 | C20 | 105.0° | 102.9° |
| C22 | C21 | H211 | 110.6° | 110.8° |
| C22 | C21 | H212 | 110.6° | 110.9° |
| C21 | C22 | H222 | 110.5° | 109.8° |
| C21 | C22 | H221 | 110.5° | 109.9° |
| C21 | C20 | H201 | 110.2° | 111.0° |
| C21 | C20 | H202 | 110.2° | 111.0° |
| C20 | C21 | H211 | 110.6° | 110.7° |
| C20 | C21 | H212 | 110.6° | 110.7° |
| H201 | C20 | H202 | 109.5° | 110.9° |
| H211 | C21 | H212 | 109.4° | 110.6° |
| H222 | C22 | H221 | 109.5° | 109.9° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 110.4° |
| H233 | C23 | H232 | 109.5° | 109.5° |
| H233 | C23 | H231 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C14 | N03 | H141 | 119.2° | 119.9° |
| C23 | C14 | N03 | H142 | 119.2° | 120.0° |
| C23 | C14 | N03 | C04 | 100.9° | 90.0° |
| C23 | C14 | N03 | C02 | 76.5° | 90.0° |
| C23 | C14 | H141 | H142 | 122.2° | 120.0° |
| C14 | C23 | H233 | H232 | 120.0° | 120.1° |
| C14 | C23 | H233 | H231 | 120.0° | 120.0° |
| C14 | C23 | H232 | H231 | 120.0° | 120.1° |
| C14 | N03 | C04 | C02 | 177.7° | 180.0° |
| C14 | N03 | C04 | O13 | 2.5° | 0.0° |
| C14 | N03 | C02 | C08 | 0.9° | 0.0° |
| C14 | N03 | C04 | C09 | 179.6° | 180.0° |
| C14 | N03 | C02 | C01 | 179.1° | 180.0° |
| N03 | C14 | H141 | H142 | 122.2° | 120.0° |
| N03 | C14 | C23 | H233 | 180.0° | 60.0° |
| N03 | C14 | C23 | H232 | 60.0° | 60.0° |
| N03 | C14 | C23 | H231 | 60.0° | 180.0° |
| N03 | C04 | O13 | C09 | 177.5° | 180.0° |
| C04 | N03 | C02 | C08 | 178.8° | 180.0° |
| C04 | N03 | C02 | C01 | 1.2° | 0.0° |
| N03 | C04 | C09 | C01 | 1.9° | 0.0° |
| N03 | C04 | C09 | C10 | 179.4° | 179.9° |
| C04 | N03 | C14 | H141 | 18.3° | 150.0° |
| C04 | N03 | C14 | H142 | 139.9° | 30.0° |
| C02 | N03 | C04 | O13 | 179.8° | 180.0° |
| N03 | C02 | C08 | C01 | 180.0° | 180.0° |
| N03 | C02 | C08 | C07 | 179.9° | 179.9° |
| C02 | N03 | C04 | C09 | 1.9° | 0.0° |
| N03 | C02 | C01 | C09 | 0.0° | 0.0° |
| N03 | C02 | C01 | C05 | 179.9° | 179.4° |
| N03 | C02 | C08 | H081 | 0.1° | 0.0° |
| C02 | N03 | C14 | H141 | 164.2° | 30.0° |
| C02 | N03 | C14 | H142 | 42.7° | 150.0° |
| O13 | C04 | C09 | C01 | 179.8° | 180.0° |
| O13 | C04 | C09 | C10 | 1.4° | 0.1° |
| C02 | C08 | C07 | H081 | 180.0° | 179.9° |
| C02 | C08 | C07 | C06 | 1.0° | 0.7° |
| C08 | C02 | C01 | C09 | 180.0° | 180.0° |
| C08 | C02 | C01 | C05 | 0.1° | 0.6° |
| C02 | C08 | C07 | H071 | 179.0° | 180.0° |
| C07 | C08 | C02 | C01 | 0.1° | 0.1° |
| C08 | C07 | C06 | H071 | 180.0° | 179.3° |
| C08 | C07 | C06 | C05 | 1.9° | 0.6° |
| C08 | C07 | C06 | S15 | 176.9° | 179.4° |
| C04 | C09 | C01 | C02 | 1.2° | 0.0° |
| C04 | C09 | C01 | C10 | 179.0° | 179.9° |
| C04 | C09 | C01 | C05 | 178.9° | 179.5° |
| C04 | C09 | C10 | C11 | 178.8° | 180.0° |
| C04 | C09 | C10 | H101 | 1.2° | 0.2° |
| C02 | C01 | C09 | C05 | 179.9° | 179.4° |
| C02 | C01 | C09 | C10 | 179.9° | 180.0° |
| C02 | C01 | C05 | C06 | 0.7° | 0.6° |
| C02 | C01 | C05 | C12 | 179.8° | 179.9° |
| C01 | C02 | C08 | H081 | 179.9° | 180.0° |
| C07 | C06 | C05 | C01 | 1.7° | 0.0° |
| C07 | C06 | C05 | S15 | 175.0° | 180.0° |
| C07 | C06 | C05 | C12 | 179.3° | 179.2° |
| C07 | C06 | S15 | O16 | 11.1° | 1.1° |
| C07 | C06 | S15 | O17 | 137.3° | 134.1° |
| C07 | C06 | S15 | N18 | 103.6° | 112.4° |
| C06 | C07 | C08 | H081 | 179.0° | 179.4° |
| C09 | C01 | C05 | C06 | 179.2° | 180.0° |
| C09 | C01 | C05 | C12 | 0.1° | 0.8° |
| C01 | C09 | C10 | C11 | 0.2° | 0.1° |
| C01 | C09 | C10 | H101 | 179.9° | 179.7° |
| C05 | C01 | C09 | C10 | 0.1° | 0.6° |
| C01 | C05 | C06 | C12 | 179.0° | 179.1° |
| C01 | C05 | C06 | S15 | 176.7° | 180.0° |
| C01 | C05 | C12 | C11 | 0.0° | 0.4° |
| C01 | C05 | C12 | H121 | 180.0° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.3° | 0.2° |
| C09 | C10 | C11 | H111 | 179.7° | 179.7° |
| C05 | C06 | S15 | O16 | 173.7° | 178.8° |
| C05 | C06 | S15 | O17 | 47.5° | 45.9° |
| C05 | C06 | S15 | N18 | 71.5° | 67.6° |
| C06 | C05 | C12 | C11 | 178.9° | 179.6° |
| C05 | C06 | C07 | H071 | 178.1° | 180.0° |
| C06 | C05 | C12 | H121 | 1.0° | 0.9° |
| S15 | C06 | C05 | C12 | 4.3° | 0.8° |
| C06 | S15 | O16 | O17 | 129.2° | 122.9° |
| C06 | S15 | O16 | N18 | 108.9° | 114.1° |
| C06 | S15 | O17 | N18 | 111.8° | 114.1° |
| C06 | S15 | N18 | C19 | 69.1° | 83.5° |
| C06 | S15 | N18 | C22 | 105.9° | 96.5° |
| S15 | C06 | C07 | H071 | 3.1° | 0.0° |
| C05 | C12 | C11 | C10 | 0.2° | 0.0° |
| C05 | C12 | C11 | H121 | 180.0° | 179.6° |
| C05 | C12 | C11 | H111 | 179.7° | 179.9° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | H121 | 179.8° | 179.5° |
| O16 | S15 | O17 | N18 | 120.2° | 123.0° |
| O16 | S15 | N18 | C19 | 48.8° | 30.0° |
| O16 | S15 | N18 | C22 | 136.2° | 149.9° |
| O17 | S15 | N18 | C19 | 169.4° | 163.0° |
| O17 | S15 | N18 | C22 | 15.6° | 17.0° |
| S15 | N18 | C19 | C22 | 175.7° | 180.0° |
| S15 | N18 | C19 | C20 | 163.9° | 155.9° |
| S15 | N18 | C22 | C21 | 153.0° | 179.0° |
| S15 | N18 | C22 | H222 | 33.6° | 59.6° |
| S15 | N18 | C22 | H221 | 87.7° | 61.5° |
| S15 | N18 | C19 | H191 | 76.4° | 85.2° |
| S15 | N18 | C19 | H192 | 44.1° | 37.0° |
| C12 | C11 | C10 | H101 | 179.7° | 180.0° |
| N18 | C19 | C20 | H191 | 119.8° | 118.9° |
| N18 | C19 | C20 | H192 | 119.8° | 118.8° |
| C19 | N18 | C22 | C21 | 22.8° | 1.1° |
| N18 | C19 | C20 | C21 | 5.7° | 37.0° |
| N18 | C19 | C20 | H201 | 113.8° | 155.1° |
| N18 | C19 | C20 | H202 | 125.3° | 81.0° |
| C19 | N18 | C22 | H222 | 142.2° | 120.5° |
| C19 | N18 | C22 | H221 | 96.6° | 118.4° |
| N18 | C19 | H191 | H192 | 120.7° | 122.3° |
| C22 | N18 | C19 | C20 | 11.8° | 24.1° |
| N18 | C22 | C21 | H222 | 119.4° | 119.4° |
| N18 | C22 | C21 | H221 | 119.4° | 119.6° |
| N18 | C22 | C21 | C20 | 26.4° | 22.2° |
| N18 | C22 | C21 | H211 | 92.9° | 140.6° |
| N18 | C22 | C21 | H212 | 145.7° | 96.2° |
| N18 | C22 | H222 | H221 | 121.9° | 121.2° |
| C22 | N18 | C19 | H191 | 107.9° | 94.7° |
| C22 | N18 | C19 | H192 | 131.6° | 143.0° |
| C19 | C20 | C21 | C22 | 18.6° | 35.5° |
| C19 | C20 | C21 | H201 | 119.5° | 118.0° |
| C19 | C20 | C21 | H202 | 119.5° | 118.1° |
| C19 | C20 | H201 | H202 | 121.3° | 124.0° |
| C19 | C20 | C21 | H211 | 100.7° | 153.9° |
| C19 | C20 | C21 | H212 | 137.9° | 83.0° |
| C20 | C19 | H191 | H192 | 120.7° | 122.3° |
| C22 | C21 | C20 | H211 | 119.3° | 118.4° |
| C22 | C21 | C20 | H212 | 119.3° | 118.5° |
| C22 | C21 | C20 | H201 | 100.9° | 153.6° |
| C22 | C21 | C20 | H202 | 138.2° | 82.6° |
| C22 | C21 | H211 | H212 | 122.1° | 123.3° |
| C21 | C22 | H222 | H221 | 121.8° | 121.0° |
| C21 | C20 | H201 | H202 | 121.3° | 123.9° |
| C20 | C21 | H211 | H212 | 122.1° | 123.2° |
| C20 | C21 | C22 | H222 | 145.8° | 97.3° |
| C20 | C21 | C22 | H221 | 93.0° | 141.8° |
| C21 | C20 | C19 | H191 | 125.5° | 81.8° |
| C21 | C20 | C19 | H192 | 114.1° | 155.9° |
| H101 | C10 | C11 | H111 | 0.3° | 0.1° |
| H201 | C20 | C21 | H211 | 139.8° | 88.1° |
| H201 | C20 | C21 | H212 | 18.4° | 35.0° |
| H201 | C20 | C19 | H191 | 6.0° | 36.2° |
| H201 | C20 | C19 | H192 | 126.4° | 86.1° |
| H202 | C20 | C21 | H211 | 18.9° | 35.8° |
| H202 | C20 | C21 | H212 | 102.5° | 158.9° |
| H202 | C20 | C19 | H191 | 115.0° | 160.1° |
| H202 | C20 | C19 | H192 | 5.5° | 37.8° |
| H211 | C21 | C22 | H222 | 26.4° | 21.1° |
| H211 | C21 | C22 | H221 | 147.7° | 99.8° |
| H212 | C21 | C22 | H222 | 95.0° | 144.3° |
| H212 | C21 | C22 | H221 | 26.3° | 23.4° |
| H071 | C07 | C08 | H081 | 1.0° | 0.1° |
| H111 | C11 | C12 | H121 | 0.2° | 0.5° |
| H141 | C14 | C23 | H233 | 60.8° | 180.0° |
| H141 | C14 | C23 | H232 | 59.2° | 60.0° |
| H141 | C14 | C23 | H231 | 179.2° | 60.1° |
| H142 | C14 | C23 | H233 | 60.8° | 60.0° |
| H142 | C14 | C23 | H232 | 179.2° | 180.0° |
| H142 | C14 | C23 | H231 | 59.3° | 60.0° |
| H233 | C23 | H232 | H231 | 120.0° | 119.9° |
