99R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C23 | sing | 1.47Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.46Å | |
| C22 | C21 | sing | 1.53Å | 1.45Å | |
| C23 | C24 | sing | 1.54Å | 1.54Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C24 | N18 | sing | 1.47Å | 1.52Å | |
| N18 | C20 | sing | 1.47Å | 1.54Å | |
| N18 | S15 | sing | 1.66Å | 1.71Å | |
| O17 | S15 | doub | 1.42Å | 1.47Å | |
| 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 | 1.78Å | |
| C10 | C09 | doub | 1.38Å | 1.54Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.57Å | Aromatic |
| C05 | C01 | sing | 1.39Å | 1.48Å | Aromatic |
| C06 | C07 | sing | 1.37Å | 1.53Å | Aromatic |
| C09 | C01 | sing | 1.40Å | 1.47Å | Aromatic |
| C09 | C04 | sing | 1.47Å | 1.57Å | |
| C01 | C02 | doub | 1.39Å | 1.51Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.54Å | Aromatic |
| C02 | C08 | sing | 1.38Å | 1.55Å | Aromatic |
| C02 | N03 | sing | 1.39Å | 1.52Å | |
| C04 | O13 | doub | 1.22Å | 1.18Å | |
| C04 | N03 | sing | 1.36Å | 1.52Å | |
| N03 | C14 | sing | 1.46Å | 1.43Å | |
| C19 | C14 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | 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 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N25 | H251 | sing | 1.01Å | 1.00Å | |
| N25 | H252 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C23 | C22 | 109.7° | 109.5° |
| N25 | C23 | C24 | 107.6° | 109.4° |
| N25 | C23 | H231 | 108.9° | 109.5° |
| C23 | N25 | H251 | 109.5° | 111.0° |
| C23 | N25 | H252 | 109.5° | 111.1° |
| C23 | C22 | C21 | 111.8° | 109.5° |
| C22 | C23 | C24 | 112.8° | 109.3° |
| C23 | C22 | H222 | 108.9° | 109.5° |
| C23 | C22 | H221 | 108.9° | 109.5° |
| C22 | C23 | H231 | 109.4° | 109.5° |
| C22 | C21 | C20 | 113.5° | 109.3° |
| C22 | C21 | H211 | 108.5° | 109.5° |
| C22 | C21 | H212 | 108.4° | 109.5° |
| C21 | C22 | H222 | 108.9° | 109.5° |
| C21 | C22 | H221 | 108.9° | 109.4° |
| C23 | C24 | N18 | 115.5° | 108.7° |
| C23 | C24 | H241 | 108.0° | 109.7° |
| C23 | C24 | H242 | 107.9° | 109.7° |
| C24 | C23 | H231 | 108.3° | 109.6° |
| C21 | C20 | N18 | 114.0° | 108.9° |
| C21 | C20 | H202 | 108.3° | 109.6° |
| C21 | C20 | H201 | 108.3° | 109.6° |
| C20 | C21 | H211 | 108.4° | 109.5° |
| C20 | C21 | H212 | 108.5° | 109.5° |
| C24 | N18 | C20 | 104.3° | 118.7° |
| C24 | N18 | S15 | 118.1° | 120.7° |
| N18 | C24 | H241 | 107.9° | 109.5° |
| N18 | C24 | H242 | 107.9° | 109.6° |
| C20 | N18 | S15 | 115.6° | 120.6° |
| N18 | C20 | H202 | 108.3° | 109.6° |
| N18 | C20 | H201 | 108.3° | 109.6° |
| N18 | S15 | O17 | 112.1° | 106.4° |
| N18 | S15 | O16 | 110.1° | 106.4° |
| N18 | S15 | C06 | 101.5° | 107.2° |
| O17 | S15 | O16 | 107.3° | 123.2° |
| O17 | S15 | C06 | 115.2° | 106.4° |
| C12 | C11 | C10 | 120.9° | 123.1° |
| C11 | C12 | C05 | 118.9° | 118.9° |
| C12 | C11 | H111 | 119.6° | 118.4° |
| C11 | C12 | H121 | 120.6° | 120.5° |
| C11 | C10 | C09 | 118.3° | 119.7° |
| C11 | C10 | H101 | 120.8° | 120.1° |
| C10 | C11 | H111 | 119.6° | 118.4° |
| C12 | C05 | C06 | 125.5° | 125.7° |
| C12 | C05 | C01 | 118.2° | 117.2° |
| C05 | C12 | H121 | 120.5° | 120.6° |
| O16 | S15 | C06 | 110.5° | 106.4° |
| S15 | C06 | C05 | 121.0° | 120.8° |
| S15 | C06 | C07 | 116.7° | 120.8° |
| C10 | C09 | C01 | 118.5° | 116.7° |
| C10 | C09 | C04 | 135.1° | 139.0° |
| C09 | C10 | H101 | 120.9° | 120.1° |
| C06 | C05 | C01 | 116.3° | 117.1° |
| C05 | C06 | C07 | 122.2° | 118.5° |
| C05 | C01 | C09 | 125.2° | 124.3° |
| C05 | C01 | C02 | 123.3° | 125.1° |
| C06 | C07 | C08 | 119.8° | 123.3° |
| C06 | C07 | H071 | 120.1° | 118.4° |
| C01 | C09 | C04 | 106.4° | 104.3° |
| C09 | C01 | C02 | 111.4° | 110.6° |
| C09 | C04 | O13 | 126.3° | 126.0° |
| C09 | C04 | N03 | 107.2° | 108.0° |
| C01 | C02 | C08 | 121.3° | 116.1° |
| C01 | C02 | N03 | 106.6° | 106.9° |
| C07 | C08 | C02 | 117.1° | 119.9° |
| C08 | C07 | H071 | 120.1° | 118.3° |
| C07 | C08 | H081 | 121.4° | 120.0° |
| C08 | C02 | N03 | 132.1° | 136.9° |
| C02 | C08 | H081 | 121.5° | 120.1° |
| C02 | N03 | C04 | 108.4° | 110.3° |
| C02 | N03 | C14 | 123.3° | 124.9° |
| O13 | C04 | N03 | 126.5° | 126.0° |
| C04 | N03 | C14 | 128.3° | 124.8° |
| N03 | C14 | C19 | 104.9° | 109.4° |
| N03 | C14 | H141 | 110.6° | 109.5° |
| N03 | C14 | H142 | 110.6° | 109.5° |
| C19 | C14 | H141 | 110.6° | 109.5° |
| C19 | C14 | H142 | 110.6° | 109.4° |
| C14 | C19 | H192 | 109.5° | 109.5° |
| C14 | C19 | H191 | 109.5° | 109.5° |
| C14 | C19 | H193 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.6° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H251 | N25 | H252 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C23 | C22 | C24 | 120.0° | 119.9° |
| N25 | C23 | C22 | H231 | 119.4° | 120.1° |
| N25 | C23 | C22 | C21 | 174.8° | 178.7° |
| N25 | C23 | C24 | H231 | 117.5° | 120.1° |
| N25 | C23 | C24 | N18 | 125.6° | 174.7° |
| N25 | C23 | C22 | H222 | 64.8° | 61.3° |
| N25 | C23 | C22 | H221 | 54.5° | 58.7° |
| N25 | C23 | C24 | H241 | 4.7° | 65.6° |
| N25 | C23 | C24 | H242 | 113.5° | 54.8° |
| C23 | N25 | H251 | H252 | 120.0° | 124.0° |
| C23 | C22 | C21 | H222 | 120.4° | 120.0° |
| C23 | C22 | C21 | H221 | 120.4° | 120.0° |
| C22 | C23 | C24 | H231 | 121.2° | 120.0° |
| C23 | C22 | C21 | C20 | 46.2° | 61.4° |
| C22 | C23 | C24 | N18 | 4.4° | 54.7° |
| C23 | C22 | C21 | H211 | 74.4° | 178.7° |
| C23 | C22 | C21 | H212 | 166.8° | 58.6° |
| C23 | C22 | H222 | H221 | 118.9° | 120.0° |
| C22 | C23 | C24 | H241 | 116.5° | 174.5° |
| C22 | C23 | C24 | H242 | 125.3° | 65.1° |
| C22 | C23 | N25 | H251 | 180.0° | 59.9° |
| C22 | C23 | N25 | H252 | 60.0° | 176.1° |
| C21 | C22 | C23 | C24 | 54.8° | 61.4° |
| C22 | C21 | C20 | H211 | 120.6° | 119.9° |
| C22 | C21 | C20 | H212 | 120.6° | 120.0° |
| C22 | C21 | C20 | N18 | 11.7° | 54.6° |
| C22 | C21 | C20 | H202 | 109.0° | 174.4° |
| C22 | C21 | C20 | H201 | 132.3° | 65.2° |
| C22 | C21 | H211 | H212 | 118.1° | 120.1° |
| C21 | C22 | H222 | H221 | 118.9° | 119.9° |
| C21 | C22 | C23 | H231 | 65.8° | 58.6° |
| C23 | C24 | N18 | H241 | 120.9° | 119.8° |
| C23 | C24 | N18 | H242 | 120.9° | 119.9° |
| C23 | C24 | N18 | C20 | 48.6° | 53.6° |
| C23 | C24 | N18 | S15 | 178.6° | 126.4° |
| C24 | C23 | C22 | H222 | 175.2° | 58.6° |
| C24 | C23 | C22 | H221 | 65.5° | 178.6° |
| C23 | C24 | H241 | H242 | 117.2° | 120.5° |
| C24 | C23 | N25 | H251 | 56.9° | 179.7° |
| C24 | C23 | N25 | H252 | 63.1° | 56.3° |
| C21 | C20 | N18 | C24 | 57.1° | 53.6° |
| C21 | C20 | N18 | H202 | 120.7° | 119.8° |
| C21 | C20 | N18 | H201 | 120.7° | 119.9° |
| C21 | C20 | N18 | S15 | 171.4° | 126.4° |
| C21 | C20 | H202 | H201 | 117.9° | 120.3° |
| C20 | C21 | H211 | H212 | 118.2° | 120.1° |
| C20 | C21 | C22 | H222 | 166.5° | 58.6° |
| C20 | C21 | C22 | H221 | 74.2° | 178.6° |
| C24 | N18 | C20 | S15 | 131.5° | 180.0° |
| C24 | N18 | S15 | O17 | 59.4° | 148.4° |
| C24 | N18 | S15 | O16 | 178.8° | 15.5° |
| C24 | N18 | S15 | C06 | 64.2° | 98.1° |
| C24 | N18 | C20 | H202 | 63.5° | 173.4° |
| C24 | N18 | C20 | H201 | 177.8° | 66.3° |
| N18 | C24 | H241 | H242 | 117.2° | 120.3° |
| N18 | C24 | C23 | H231 | 116.9° | 65.2° |
| C20 | N18 | S15 | O17 | 176.1° | 31.6° |
| C20 | N18 | S15 | O16 | 56.7° | 164.5° |
| C20 | N18 | S15 | C06 | 60.4° | 81.9° |
| N18 | C20 | H202 | H201 | 117.9° | 120.3° |
| N18 | C20 | C21 | H211 | 132.3° | 174.5° |
| N18 | C20 | C21 | H212 | 108.9° | 65.4° |
| C20 | N18 | C24 | H241 | 169.5° | 173.4° |
| C20 | N18 | C24 | H242 | 72.2° | 66.3° |
| N18 | S15 | O17 | O16 | 121.1° | 122.9° |
| N18 | S15 | O17 | C06 | 115.4° | 114.1° |
| N18 | S15 | O16 | C06 | 111.3° | 114.1° |
| N18 | S15 | C06 | C05 | 77.2° | 67.4° |
| N18 | S15 | C06 | C07 | 98.6° | 112.5° |
| S15 | N18 | C20 | H202 | 67.9° | 6.6° |
| S15 | N18 | C20 | H201 | 50.8° | 113.7° |
| S15 | N18 | C24 | H241 | 60.5° | 6.6° |
| S15 | N18 | C24 | H242 | 57.7° | 113.7° |
| O17 | S15 | O16 | C06 | 126.4° | 123.0° |
| O17 | S15 | C06 | C05 | 44.1° | 179.0° |
| O17 | S15 | C06 | C07 | 140.0° | 1.1° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C05 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C05 | C06 | 179.4° | 179.8° |
| C11 | C12 | C05 | C01 | 0.2° | 0.2° |
| C12 | C11 | C10 | H101 | 179.9° | 179.7° |
| C10 | C11 | C12 | C05 | 0.1° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C01 | 0.1° | 0.3° |
| C11 | C10 | C09 | C04 | 179.3° | 179.7° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| C12 | C05 | C06 | S15 | 3.9° | 0.0° |
| C12 | C05 | C06 | C01 | 179.2° | 180.0° |
| C12 | C05 | C06 | C07 | 179.5° | 180.0° |
| C12 | C05 | C01 | C09 | 0.3° | 0.6° |
| C12 | C05 | C01 | C02 | 180.0° | 180.0° |
| C05 | C12 | C11 | H111 | 179.9° | 180.0° |
| O16 | S15 | C06 | C05 | 166.0° | 46.1° |
| O16 | S15 | C06 | C07 | 18.2° | 134.0° |
| S15 | C06 | C05 | C07 | 175.6° | 179.9° |
| S15 | C06 | C05 | C01 | 176.9° | 180.0° |
| S15 | C06 | C07 | C08 | 176.9° | 180.0° |
| S15 | C06 | C07 | H071 | 3.1° | 0.0° |
| C10 | C09 | C01 | C05 | 0.2° | 0.6° |
| C10 | C09 | C01 | C04 | 179.6° | 180.0° |
| C10 | C09 | C01 | C02 | 179.9° | 179.9° |
| C10 | C09 | C04 | O13 | 0.2° | 0.3° |
| C10 | C09 | C04 | N03 | 179.6° | 179.2° |
| C09 | C10 | C11 | H111 | 179.9° | 180.0° |
| C06 | C05 | C01 | C09 | 179.5° | 179.5° |
| C06 | C05 | C01 | C02 | 0.8° | 0.0° |
| C05 | C06 | C07 | C08 | 1.2° | 0.1° |
| C05 | C06 | C07 | H071 | 178.8° | 180.0° |
| C06 | C05 | C12 | H121 | 0.6° | 0.2° |
| C01 | C05 | C06 | C07 | 1.3° | 0.1° |
| C05 | C01 | C09 | C02 | 179.8° | 179.5° |
| C05 | C01 | C09 | C04 | 179.4° | 179.5° |
| C05 | C01 | C02 | C08 | 0.0° | 0.0° |
| C05 | C01 | C02 | N03 | 179.9° | 179.9° |
| C01 | C05 | C12 | H121 | 179.8° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C06 | C07 | C08 | C02 | 0.4° | 0.1° |
| C06 | C07 | C08 | H081 | 179.6° | 179.9° |
| C09 | C01 | C02 | C08 | 179.8° | 179.5° |
| C09 | C01 | C02 | N03 | 0.4° | 0.6° |
| C01 | C09 | C04 | O13 | 179.7° | 179.7° |
| C01 | C09 | C04 | N03 | 1.0° | 0.7° |
| C01 | C09 | C10 | H101 | 179.9° | 180.0° |
| C04 | C09 | C01 | C02 | 0.4° | 0.1° |
| C09 | C04 | N03 | C02 | 1.2° | 1.1° |
| C09 | C04 | O13 | N03 | 179.2° | 178.8° |
| C09 | C04 | N03 | C14 | 179.4° | 180.0° |
| C04 | C09 | C10 | H101 | 0.7° | 0.1° |
| C01 | C02 | C08 | C07 | 0.2° | 0.1° |
| C01 | C02 | C08 | N03 | 179.8° | 179.9° |
| C01 | C02 | N03 | C04 | 1.0° | 1.0° |
| C01 | C02 | N03 | C14 | 179.3° | 180.0° |
| C01 | C02 | C08 | H081 | 179.8° | 180.0° |
| C07 | C08 | C02 | H081 | 180.0° | 180.0° |
| C07 | C08 | C02 | N03 | 179.6° | 179.9° |
| C08 | C02 | N03 | C04 | 179.2° | 179.1° |
| C08 | C02 | N03 | C14 | 0.9° | 0.2° |
| C02 | C08 | C07 | H071 | 179.6° | 179.9° |
| C02 | N03 | C04 | O13 | 179.4° | 180.0° |
| C02 | N03 | C04 | C14 | 178.2° | 178.9° |
| C02 | N03 | C14 | C19 | 80.9° | 90.0° |
| N03 | C02 | C08 | H081 | 0.4° | 0.1° |
| C02 | N03 | C14 | H141 | 38.4° | 150.0° |
| C02 | N03 | C14 | H142 | 159.9° | 29.9° |
| O13 | C04 | N03 | C14 | 1.2° | 1.0° |
| C04 | N03 | C14 | C19 | 97.1° | 91.2° |
| C04 | N03 | C14 | H141 | 143.7° | 28.8° |
| C04 | N03 | C14 | H142 | 22.2° | 148.9° |
| N03 | C14 | C19 | H141 | 119.3° | 120.0° |
| N03 | C14 | C19 | H142 | 119.3° | 120.0° |
| N03 | C14 | H141 | H142 | 122.2° | 120.0° |
| N03 | C14 | C19 | H192 | 180.0° | 180.0° |
| N03 | C14 | C19 | H191 | 60.0° | 60.0° |
| N03 | C14 | C19 | H193 | 60.0° | 60.1° |
| C19 | C14 | H141 | H142 | 122.1° | 120.0° |
| C14 | C19 | H192 | H191 | 120.0° | 120.0° |
| C14 | C19 | H192 | H193 | 120.0° | 120.0° |
| C14 | C19 | H191 | H193 | 120.0° | 120.1° |
| H101 | C10 | C11 | H111 | 0.0° | 0.3° |
| H202 | C20 | C21 | H211 | 11.6° | 65.7° |
| H202 | C20 | C21 | H212 | 130.4° | 54.4° |
| H201 | C20 | C21 | H211 | 107.0° | 54.7° |
| H201 | C20 | C21 | H212 | 11.8° | 174.8° |
| H211 | C21 | C22 | H222 | 45.9° | 61.3° |
| H211 | C21 | C22 | H221 | 165.2° | 58.7° |
| H212 | C21 | C22 | H222 | 72.9° | 178.6° |
| H212 | C21 | C22 | H221 | 46.4° | 61.4° |
| H222 | C22 | C23 | H231 | 54.5° | 178.6° |
| H221 | C22 | C23 | H231 | 173.8° | 61.4° |
| H241 | C24 | C23 | H231 | 122.2° | 54.5° |
| H242 | C24 | C23 | H231 | 4.0° | 174.9° |
| H071 | C07 | C08 | H081 | 0.4° | 0.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.0° |
| H141 | C14 | C19 | H192 | 60.7° | 60.0° |
| H141 | C14 | C19 | H191 | 179.2° | 180.0° |
| H141 | C14 | C19 | H193 | 59.3° | 59.9° |
| H142 | C14 | C19 | H192 | 60.7° | 60.0° |
| H142 | C14 | C19 | H191 | 59.3° | 60.0° |
| H142 | C14 | C19 | H193 | 179.2° | 180.0° |
| H192 | C19 | H191 | H193 | 120.0° | 119.9° |
| H231 | C23 | N25 | H251 | 60.3° | 60.1° |
| H231 | C23 | N25 | H252 | 179.7° | 63.9° |
