99L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C23 | sing | 1.43Å | 1.45Å | |
| C23 | C22 | sing | 1.53Å | 1.46Å | |
| C23 | C24 | sing | 1.54Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.45Å | |
| C24 | N18 | sing | 1.47Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| N18 | C20 | sing | 1.47Å | 1.52Å | |
| N18 | S15 | sing | 1.66Å | 1.70Å | |
| O17 | S15 | doub | 1.42Å | 1.46Å | |
| C11 | C12 | doub | 1.37Å | 1.53Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.54Å | Aromatic |
| C12 | C05 | sing | 1.41Å | 1.53Å | Aromatic |
| S15 | O16 | doub | 1.42Å | 1.46Å | |
| S15 | C06 | sing | 1.76Å | 1.76Å | |
| C10 | C09 | doub | 1.38Å | 1.53Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.56Å | Aromatic |
| C05 | C01 | sing | 1.40Å | 1.47Å | Aromatic |
| C06 | C07 | sing | 1.37Å | 1.53Å | Aromatic |
| C01 | C09 | sing | 1.40Å | 1.46Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.52Å | Aromatic |
| C09 | C04 | sing | 1.47Å | 1.57Å | |
| C07 | C08 | doub | 1.39Å | 1.53Å | Aromatic |
| C02 | C08 | sing | 1.38Å | 1.55Å | Aromatic |
| C02 | N03 | sing | 1.39Å | 1.51Å | |
| C04 | O13 | doub | 1.22Å | 1.18Å | |
| C04 | N03 | sing | 1.36Å | 1.50Å | |
| N03 | C14 | sing | 1.46Å | 1.44Å | |
| C19 | C14 | sing | 1.53Å | 1.52Å | |
| 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 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | 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 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | 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) |
| O25 | C23 | C22 | 109.5° | 109.5° |
| O25 | C23 | C24 | 108.9° | 109.5° |
| O25 | C23 | H231 | 109.6° | 109.5° |
| C23 | O25 | H251 | 109.5° | 114.0° |
| C22 | C23 | C24 | 111.1° | 109.4° |
| C23 | C22 | C21 | 112.5° | 109.6° |
| C23 | C22 | H222 | 108.7° | 109.5° |
| C23 | C22 | H221 | 108.7° | 109.5° |
| C22 | C23 | H231 | 109.4° | 109.5° |
| C23 | C24 | N18 | 111.4° | 108.7° |
| C23 | C24 | H242 | 109.0° | 109.5° |
| C23 | C24 | H241 | 109.0° | 109.9° |
| C24 | C23 | H231 | 108.4° | 109.4° |
| C22 | C21 | C20 | 113.5° | 109.3° |
| C22 | C21 | H211 | 108.5° | 109.5° |
| C22 | C21 | H212 | 108.5° | 109.5° |
| C21 | C22 | H222 | 108.7° | 109.5° |
| C21 | C22 | H221 | 108.7° | 109.5° |
| C24 | N18 | C20 | 105.5° | 118.8° |
| C24 | N18 | S15 | 120.1° | 120.6° |
| N18 | C24 | H242 | 109.0° | 109.6° |
| N18 | C24 | H241 | 109.0° | 109.6° |
| C21 | C20 | N18 | 109.3° | 108.8° |
| C21 | C20 | H201 | 109.5° | 109.5° |
| C21 | C20 | H202 | 109.5° | 109.6° |
| C20 | C21 | H211 | 108.5° | 109.5° |
| C20 | C21 | H212 | 108.5° | 109.5° |
| C20 | N18 | S15 | 117.2° | 120.6° |
| N18 | C20 | H201 | 109.6° | 109.6° |
| N18 | C20 | H202 | 109.5° | 109.6° |
| N18 | S15 | O17 | 111.1° | 106.4° |
| N18 | S15 | O16 | 106.2° | 106.4° |
| N18 | S15 | C06 | 100.8° | 107.2° |
| O17 | S15 | O16 | 113.1° | 123.2° |
| O17 | S15 | C06 | 117.0° | 106.4° |
| C12 | C11 | C10 | 121.5° | 123.2° |
| C11 | C12 | C05 | 118.5° | 119.0° |
| C12 | C11 | H111 | 119.2° | 118.4° |
| C11 | C12 | H121 | 120.7° | 120.6° |
| C11 | C10 | C09 | 117.6° | 119.7° |
| C11 | C10 | H101 | 121.2° | 120.2° |
| C10 | C11 | H111 | 119.3° | 118.4° |
| C12 | C05 | C06 | 126.7° | 125.8° |
| C12 | C05 | C01 | 118.1° | 117.2° |
| C05 | C12 | H121 | 120.7° | 120.5° |
| O16 | S15 | C06 | 107.5° | 106.4° |
| S15 | C06 | C05 | 121.8° | 120.8° |
| S15 | C06 | C07 | 113.9° | 120.7° |
| C10 | C09 | C01 | 118.6° | 116.7° |
| C10 | C09 | C04 | 135.4° | 139.1° |
| C09 | C10 | H101 | 121.2° | 120.1° |
| C06 | C05 | C01 | 115.2° | 117.0° |
| C05 | C06 | C07 | 124.0° | 118.5° |
| C05 | C01 | C09 | 125.6° | 124.3° |
| C05 | C01 | C02 | 122.8° | 125.2° |
| C06 | C07 | C08 | 119.4° | 123.2° |
| C06 | C07 | H071 | 120.3° | 118.3° |
| C09 | C01 | C02 | 111.6° | 110.6° |
| C01 | C09 | C04 | 105.9° | 104.2° |
| C01 | C02 | C08 | 122.5° | 116.1° |
| C01 | C02 | N03 | 106.1° | 106.9° |
| C09 | C04 | O13 | 128.4° | 126.0° |
| C09 | C04 | N03 | 107.3° | 108.0° |
| C07 | C08 | C02 | 116.1° | 120.0° |
| C08 | C07 | H071 | 120.3° | 118.4° |
| C07 | C08 | H081 | 122.0° | 120.0° |
| C08 | C02 | N03 | 131.4° | 137.0° |
| C02 | C08 | H081 | 121.9° | 120.0° |
| C02 | N03 | C04 | 109.1° | 110.3° |
| C02 | N03 | C14 | 125.0° | 124.8° |
| O13 | C04 | N03 | 124.3° | 126.0° |
| C04 | N03 | C14 | 125.9° | 124.9° |
| N03 | C14 | C19 | 105.5° | 109.5° |
| N03 | C14 | H142 | 110.5° | 109.5° |
| N03 | C14 | H141 | 110.4° | 109.5° |
| C19 | C14 | H142 | 110.5° | 109.4° |
| C19 | C14 | H141 | 110.5° | 109.5° |
| C14 | C19 | H192 | 109.5° | 109.5° |
| C14 | C19 | H193 | 109.5° | 109.5° |
| C14 | C19 | H191 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.7° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.4° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H192 | C19 | H191 | 109.4° | 109.4° |
| H193 | C19 | H191 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C23 | C22 | C24 | 120.3° | 120.0° |
| O25 | C23 | C22 | H231 | 120.1° | 120.1° |
| O25 | C23 | C24 | H231 | 119.2° | 120.0° |
| O25 | C23 | C22 | C21 | 171.8° | 178.7° |
| O25 | C23 | C24 | N18 | 178.5° | 174.5° |
| O25 | C23 | C22 | H222 | 51.4° | 58.7° |
| O25 | C23 | C22 | H221 | 67.7° | 61.3° |
| O25 | C23 | C24 | H242 | 61.2° | 54.8° |
| O25 | C23 | C24 | H241 | 58.2° | 65.6° |
| C22 | C23 | C24 | H231 | 120.2° | 120.0° |
| C23 | C22 | C21 | H222 | 120.5° | 120.0° |
| C23 | C22 | C21 | H221 | 120.4° | 120.1° |
| C22 | C23 | C24 | N18 | 57.8° | 54.5° |
| C23 | C22 | C21 | C20 | 52.9° | 61.4° |
| C23 | C22 | C21 | H211 | 173.6° | 58.6° |
| C23 | C22 | C21 | H212 | 67.7° | 178.7° |
| C23 | C22 | H222 | H221 | 118.6° | 120.0° |
| C22 | C23 | C24 | H242 | 178.1° | 65.2° |
| C22 | C23 | C24 | H241 | 62.4° | 174.5° |
| C22 | C23 | O25 | H251 | 180.0° | 60.0° |
| C24 | C23 | C22 | C21 | 51.5° | 61.3° |
| C23 | C24 | N18 | H242 | 120.3° | 119.6° |
| C23 | C24 | N18 | H241 | 120.3° | 120.1° |
| C23 | C24 | N18 | C20 | 61.5° | 53.5° |
| C23 | C24 | N18 | S15 | 163.5° | 126.4° |
| C24 | C23 | C22 | H222 | 69.0° | 178.7° |
| C24 | C23 | C22 | H221 | 171.9° | 58.8° |
| C23 | C24 | H242 | H241 | 119.1° | 120.6° |
| C24 | C23 | O25 | H251 | 58.4° | 179.9° |
| C22 | C21 | C20 | H211 | 120.6° | 119.9° |
| C22 | C21 | C20 | H212 | 120.6° | 120.0° |
| C22 | C21 | C20 | N18 | 58.2° | 54.7° |
| C22 | C21 | C20 | H201 | 61.8° | 65.1° |
| C22 | C21 | C20 | H202 | 178.1° | 174.5° |
| C22 | C21 | H211 | H212 | 118.2° | 120.1° |
| C21 | C22 | H222 | H221 | 118.6° | 119.9° |
| C21 | C22 | C23 | H231 | 68.1° | 58.6° |
| C24 | N18 | C20 | C21 | 60.2° | 53.7° |
| C24 | N18 | C20 | S15 | 136.6° | 180.0° |
| C24 | N18 | S15 | O17 | 41.1° | 149.5° |
| C24 | N18 | S15 | O16 | 164.4° | 16.6° |
| C24 | N18 | S15 | C06 | 83.6° | 96.9° |
| C24 | N18 | C20 | H201 | 59.7° | 66.1° |
| C24 | N18 | C20 | H202 | 179.8° | 173.5° |
| N18 | C24 | H242 | H241 | 119.1° | 120.3° |
| N18 | C24 | C23 | H231 | 62.4° | 65.4° |
| C21 | C20 | N18 | H201 | 120.0° | 119.8° |
| C21 | C20 | N18 | H202 | 120.0° | 119.8° |
| C21 | C20 | N18 | S15 | 163.2° | 126.3° |
| C21 | C20 | H201 | H202 | 120.1° | 120.3° |
| C20 | C21 | H211 | H212 | 118.1° | 120.1° |
| C20 | C21 | C22 | H222 | 67.5° | 178.6° |
| C20 | C21 | C22 | H221 | 173.4° | 58.7° |
| C20 | N18 | S15 | O17 | 171.1° | 30.4° |
| C20 | N18 | S15 | O16 | 65.5° | 163.4° |
| C20 | N18 | S15 | C06 | 46.4° | 83.2° |
| N18 | C20 | H201 | H202 | 120.1° | 120.3° |
| N18 | C20 | C21 | H211 | 178.8° | 65.2° |
| N18 | C20 | C21 | H212 | 62.5° | 174.7° |
| C20 | N18 | C24 | H242 | 178.2° | 66.1° |
| C20 | N18 | C24 | H241 | 58.8° | 173.6° |
| N18 | S15 | O17 | O16 | 119.3° | 123.0° |
| N18 | S15 | O17 | C06 | 115.0° | 114.1° |
| N18 | S15 | O16 | C06 | 107.2° | 114.1° |
| N18 | S15 | C06 | C05 | 73.1° | 66.4° |
| N18 | S15 | C06 | C07 | 100.2° | 113.5° |
| S15 | N18 | C20 | H201 | 76.8° | 114.0° |
| S15 | N18 | C20 | H202 | 43.2° | 6.4° |
| S15 | N18 | C24 | H242 | 43.2° | 113.9° |
| S15 | N18 | C24 | H241 | 76.3° | 6.3° |
| O17 | S15 | O16 | C06 | 130.7° | 122.9° |
| O17 | S15 | C06 | C05 | 47.4° | 180.0° |
| O17 | S15 | C06 | C07 | 139.3° | 0.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C05 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | C12 | C05 | C06 | 178.8° | 179.6° |
| C11 | C12 | C05 | C01 | 1.0° | 0.3° |
| C12 | C11 | C10 | H101 | 179.8° | 179.7° |
| C10 | C11 | C12 | C05 | 0.6° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C01 | 0.5° | 0.3° |
| C11 | C10 | C09 | C04 | 178.5° | 179.7° |
| C10 | C11 | C12 | H121 | 179.4° | 180.0° |
| C12 | C05 | C06 | S15 | 7.0° | 0.7° |
| C12 | C05 | C06 | C01 | 177.9° | 179.3° |
| C12 | C05 | C06 | C07 | 179.6° | 179.4° |
| C12 | C05 | C01 | C09 | 0.7° | 0.7° |
| C12 | C05 | C01 | C02 | 179.7° | 179.9° |
| C05 | C12 | C11 | H111 | 179.4° | 180.0° |
| O16 | S15 | C06 | C05 | 175.9° | 47.1° |
| O16 | S15 | C06 | C07 | 10.8° | 133.0° |
| S15 | C06 | C05 | C07 | 172.6° | 180.0° |
| S15 | C06 | C05 | C01 | 175.1° | 180.0° |
| S15 | C06 | C07 | C08 | 175.3° | 179.2° |
| S15 | C06 | C07 | H071 | 4.7° | 0.0° |
| C10 | C09 | C01 | C05 | 0.1° | 0.7° |
| C10 | C09 | C01 | C04 | 178.6° | 180.0° |
| C10 | C09 | C01 | C02 | 179.6° | 180.0° |
| C10 | C09 | C04 | O13 | 1.8° | 0.1° |
| C10 | C09 | C04 | N03 | 179.8° | 180.0° |
| C09 | C10 | C11 | H111 | 179.8° | 180.0° |
| C06 | C05 | C01 | C09 | 178.8° | 180.0° |
| C06 | C05 | C01 | C02 | 1.6° | 0.8° |
| C05 | C06 | C07 | C08 | 2.1° | 0.8° |
| C05 | C06 | C07 | H071 | 177.9° | 180.0° |
| C06 | C05 | C12 | H121 | 1.2° | 0.4° |
| C01 | C05 | C06 | C07 | 2.5° | 0.0° |
| C05 | C01 | C09 | C02 | 179.6° | 179.3° |
| C05 | C01 | C09 | C04 | 178.6° | 179.4° |
| C05 | C01 | C02 | C08 | 0.4° | 0.7° |
| C05 | C01 | C02 | N03 | 180.0° | 179.4° |
| C01 | C05 | C12 | H121 | 179.0° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 179.2° |
| C06 | C07 | C08 | C02 | 0.7° | 0.9° |
| C06 | C07 | C08 | H081 | 179.3° | 179.3° |
| C09 | C01 | C02 | C08 | 180.0° | 180.0° |
| C09 | C01 | C02 | N03 | 0.4° | 0.1° |
| C01 | C09 | C04 | O13 | 180.0° | 180.0° |
| C01 | C09 | C04 | N03 | 2.1° | 0.1° |
| C01 | C09 | C10 | H101 | 179.5° | 179.9° |
| C02 | C01 | C09 | C04 | 1.0° | 0.1° |
| C01 | C02 | C08 | C07 | 0.2° | 0.2° |
| C01 | C02 | C08 | N03 | 179.5° | 180.0° |
| C01 | C02 | N03 | C04 | 1.7° | 0.0° |
| C01 | C02 | N03 | C14 | 179.2° | 180.0° |
| C01 | C02 | C08 | H081 | 179.8° | 180.0° |
| C09 | C04 | N03 | C02 | 2.3° | 0.0° |
| C09 | C04 | O13 | N03 | 177.6° | 179.9° |
| C09 | C04 | N03 | C14 | 179.8° | 179.9° |
| C04 | C09 | C10 | H101 | 1.5° | 0.0° |
| C07 | C08 | C02 | H081 | 180.0° | 179.8° |
| C07 | C08 | C02 | N03 | 179.3° | 179.8° |
| C08 | C02 | N03 | C04 | 178.7° | 180.0° |
| C08 | C02 | N03 | C14 | 1.3° | 0.1° |
| C02 | C08 | C07 | H071 | 179.3° | 179.9° |
| C02 | N03 | C04 | O13 | 179.6° | 180.0° |
| C02 | N03 | C04 | C14 | 177.4° | 179.9° |
| C02 | N03 | C14 | C19 | 84.9° | 90.0° |
| N03 | C02 | C08 | H081 | 0.7° | 0.0° |
| C02 | N03 | C14 | H142 | 34.5° | 150.0° |
| C02 | N03 | C14 | H141 | 155.7° | 30.0° |
| O13 | C04 | N03 | C14 | 2.2° | 0.0° |
| C04 | N03 | C14 | C19 | 92.1° | 90.0° |
| C04 | N03 | C14 | H142 | 148.5° | 29.9° |
| C04 | N03 | C14 | H141 | 27.3° | 150.0° |
| N03 | C14 | C19 | H142 | 119.4° | 120.0° |
| N03 | C14 | C19 | H141 | 119.4° | 120.0° |
| N03 | C14 | H142 | H141 | 121.8° | 120.0° |
| N03 | C14 | C19 | H192 | 180.0° | 60.0° |
| N03 | C14 | C19 | H193 | 60.0° | 59.9° |
| N03 | C14 | C19 | H191 | 60.0° | 180.0° |
| C19 | C14 | H142 | H141 | 121.8° | 120.0° |
| C14 | C19 | H192 | H193 | 120.0° | 120.0° |
| C14 | C19 | H192 | H191 | 120.0° | 120.0° |
| C14 | C19 | H193 | H191 | 120.0° | 120.1° |
| H101 | C10 | C11 | H111 | 0.2° | 0.2° |
| H201 | C20 | C21 | H211 | 58.8° | 174.9° |
| H201 | C20 | C21 | H212 | 177.5° | 54.8° |
| H202 | C20 | C21 | H211 | 61.2° | 54.6° |
| H202 | C20 | C21 | H212 | 57.5° | 65.5° |
| H211 | C21 | C22 | H222 | 53.1° | 61.5° |
| H211 | C21 | C22 | H221 | 66.0° | 178.6° |
| H212 | C21 | C22 | H222 | 171.9° | 58.6° |
| H212 | C21 | C22 | H221 | 52.8° | 61.3° |
| H222 | C22 | C23 | H231 | 171.4° | 61.4° |
| H221 | C22 | C23 | H231 | 52.3° | 178.7° |
| H242 | C24 | C23 | H231 | 57.9° | 174.9° |
| H241 | C24 | C23 | H231 | 177.4° | 54.5° |
| H071 | C07 | C08 | H081 | 0.7° | 0.1° |
| H111 | C11 | C12 | H121 | 0.6° | 0.0° |
| H142 | C14 | C19 | H192 | 60.6° | 180.0° |
| H142 | C14 | C19 | H193 | 179.4° | 60.1° |
| H142 | C14 | C19 | H191 | 59.4° | 60.0° |
| H141 | C14 | C19 | H192 | 60.6° | 60.0° |
| H141 | C14 | C19 | H193 | 59.4° | 180.0° |
| H141 | C14 | C19 | H191 | 179.4° | 60.0° |
| H192 | C19 | H193 | H191 | 120.0° | 119.9° |
| H231 | C23 | O25 | H251 | 60.0° | 60.1° |
