7S0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| O09 | C08 | sing | 1.36Å | 1.36Å | |
| N05 | C06 | sing | 1.46Å | 1.40Å | |
| N05 | C04 | sing | 1.37Å | 1.44Å | |
| C08 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| N03 | C04 | sing | 1.36Å | 1.41Å | |
| N03 | C02 | sing | 1.35Å | 1.39Å | |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C04 | N17 | doub | 1.31Å | 1.39Å | |
| C02 | C19 | sing | 1.41Å | 1.45Å | |
| C07 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.35Å | |
| C12 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| N17 | C18 | sing | 1.34Å | 1.38Å | |
| O13 | C14 | sing | 1.43Å | 1.37Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.46Å | 1.39Å | Aromatic |
| C18 | N22 | sing | 1.36Å | 1.31Å | Aromatic |
| C20 | C21 | doub | 1.34Å | 1.40Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.25Å | Aromatic |
| N22 | C23 | sing | 1.47Å | 1.38Å | |
| C23 | C24 | sing | 1.51Å | 1.50Å | |
| O33 | C24 | doub | 1.21Å | 1.19Å | |
| C24 | N25 | sing | 1.35Å | 1.43Å | |
| N25 | C26 | sing | 1.40Å | 1.42Å | |
| C27 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.37Å | Aromatic |
| C28 | N29 | doub | 1.32Å | 1.32Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | CL32 | sing | 1.74Å | 1.71Å | |
| N29 | C30 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O09 | C08 | 119.0° | 117.0° |
| O09 | C10 | H101 | 109.5° | 109.5° |
| O09 | C10 | H103 | 109.5° | 109.5° |
| O09 | C10 | H102 | 109.5° | 109.5° |
| O09 | C08 | C11 | 120.8° | 120.1° |
| O09 | C08 | C07 | 116.9° | 120.0° |
| C06 | N05 | C04 | 120.0° | 120.0° |
| N05 | C06 | C07 | 104.3° | 109.5° |
| N05 | C06 | H061 | 110.8° | 109.5° |
| N05 | C06 | H062 | 110.7° | 109.4° |
| C06 | N05 | H051 | 120.0° | 120.0° |
| N05 | C04 | N03 | 124.2° | 118.9° |
| N05 | C04 | N17 | 115.5° | 119.0° |
| C04 | N05 | H051 | 120.0° | 120.0° |
| C11 | C08 | C07 | 122.3° | 119.9° |
| C08 | C11 | C12 | 119.3° | 120.0° |
| C08 | C11 | H111 | 120.3° | 120.0° |
| C08 | C07 | C06 | 118.0° | 120.0° |
| C08 | C07 | C16 | 118.4° | 120.1° |
| C04 | N03 | C02 | 122.5° | 120.2° |
| N03 | C04 | N17 | 120.4° | 122.1° |
| C04 | N03 | H031 | 118.7° | 119.9° |
| N03 | C02 | O01 | 119.8° | 120.9° |
| N03 | C02 | C19 | 117.9° | 118.3° |
| C02 | N03 | H031 | 118.7° | 119.9° |
| O01 | C02 | C19 | 122.3° | 120.8° |
| C06 | C07 | C16 | 123.5° | 119.9° |
| C07 | C06 | H061 | 110.8° | 109.5° |
| C07 | C06 | H062 | 110.8° | 109.4° |
| C11 | C12 | O13 | 117.1° | 120.1° |
| C11 | C12 | C15 | 119.5° | 119.9° |
| C12 | C11 | H111 | 120.4° | 120.0° |
| C04 | N17 | C18 | 115.8° | 121.2° |
| C02 | C19 | C18 | 116.1° | 119.0° |
| C02 | C19 | C20 | 136.7° | 134.6° |
| C07 | C16 | C15 | 119.9° | 120.1° |
| C07 | C16 | H161 | 120.1° | 120.0° |
| O13 | C12 | C15 | 123.4° | 120.1° |
| C12 | O13 | C14 | 124.3° | 117.0° |
| C12 | C15 | C16 | 120.6° | 120.1° |
| C12 | C15 | H151 | 119.8° | 119.9° |
| N17 | C18 | C19 | 127.3° | 119.2° |
| N17 | C18 | N22 | 125.5° | 133.6° |
| O13 | C14 | H142 | 109.5° | 109.5° |
| O13 | C14 | H141 | 109.4° | 109.5° |
| O13 | C14 | H143 | 109.5° | 109.5° |
| C16 | C15 | H151 | 119.7° | 120.0° |
| C15 | C16 | H161 | 120.1° | 119.9° |
| C18 | C19 | C20 | 107.2° | 106.3° |
| C19 | C18 | N22 | 107.1° | 107.2° |
| C19 | C20 | C21 | 103.0° | 106.7° |
| C19 | C20 | H201 | 128.5° | 126.6° |
| C18 | N22 | C21 | 111.9° | 110.1° |
| C18 | N22 | C23 | 125.6° | 125.0° |
| C20 | C21 | N22 | 110.3° | 109.6° |
| C20 | C21 | H211 | 124.9° | 125.1° |
| C21 | C20 | H201 | 128.5° | 126.7° |
| C21 | N22 | C23 | 122.4° | 124.9° |
| N22 | C21 | H211 | 124.9° | 125.2° |
| N22 | C23 | C24 | 119.7° | 109.5° |
| N22 | C23 | H231 | 106.9° | 109.5° |
| N22 | C23 | H232 | 106.9° | 109.5° |
| C23 | C24 | O33 | 121.0° | 120.0° |
| C23 | C24 | N25 | 117.0° | 120.0° |
| C24 | C23 | H231 | 106.9° | 109.5° |
| C24 | C23 | H232 | 106.9° | 109.4° |
| O33 | C24 | N25 | 122.0° | 120.0° |
| C24 | N25 | C26 | 125.4° | 120.0° |
| C24 | N25 | H251 | 117.3° | 120.0° |
| N25 | C26 | C27 | 122.1° | 120.8° |
| N25 | C26 | C31 | 120.6° | 120.9° |
| C26 | N25 | H251 | 117.3° | 120.0° |
| C26 | C27 | C28 | 119.6° | 119.1° |
| C27 | C26 | C31 | 117.0° | 118.3° |
| C26 | C27 | H271 | 120.2° | 120.5° |
| C27 | C28 | N29 | 121.2° | 120.8° |
| C28 | C27 | H271 | 120.2° | 120.4° |
| C27 | C28 | H281 | 119.4° | 119.6° |
| C26 | C31 | C30 | 120.8° | 119.1° |
| C26 | C31 | CL32 | 118.9° | 120.4° |
| C28 | N29 | C30 | 120.5° | 121.9° |
| N29 | C28 | H281 | 119.4° | 119.6° |
| C30 | C31 | CL32 | 120.3° | 120.5° |
| C31 | C30 | N29 | 120.9° | 120.8° |
| C31 | C30 | H301 | 119.6° | 119.6° |
| N29 | C30 | H301 | 119.6° | 119.6° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O09 | C08 | C11 | 2.5° | 0.0° |
| C10 | O09 | C08 | C07 | 176.3° | 180.0° |
| O09 | C10 | H101 | H103 | 120.0° | 120.0° |
| O09 | C10 | H101 | H102 | 120.0° | 120.0° |
| O09 | C10 | H103 | H102 | 120.0° | 120.0° |
| O09 | C08 | C11 | C07 | 178.7° | 179.9° |
| O09 | C08 | C07 | C06 | 2.8° | 0.3° |
| O09 | C08 | C11 | C12 | 179.3° | 180.0° |
| O09 | C08 | C07 | C16 | 179.6° | 179.5° |
| O09 | C08 | C11 | H111 | 0.7° | 0.3° |
| C08 | O09 | C10 | H101 | 180.0° | 60.0° |
| C08 | O09 | C10 | H103 | 60.0° | 60.0° |
| C08 | O09 | C10 | H102 | 60.0° | 180.0° |
| C06 | N05 | C04 | H051 | 180.0° | 179.9° |
| N05 | C06 | C07 | C08 | 49.4° | 79.2° |
| C06 | N05 | C04 | N03 | 176.2° | 179.9° |
| N05 | C06 | C07 | H061 | 119.2° | 120.1° |
| N05 | C06 | C07 | H062 | 119.2° | 119.9° |
| C06 | N05 | C04 | N17 | 4.3° | 0.1° |
| N05 | C06 | C07 | C16 | 127.2° | 100.0° |
| N05 | C06 | H061 | H062 | 122.4° | 120.0° |
| N05 | C04 | N03 | N17 | 179.5° | 179.8° |
| N05 | C04 | N03 | C02 | 178.9° | 179.8° |
| C04 | N05 | C06 | C07 | 87.8° | 180.0° |
| N05 | C04 | N17 | C18 | 178.4° | 180.0° |
| C04 | N05 | C06 | H061 | 153.0° | 59.9° |
| C04 | N05 | C06 | H062 | 31.3° | 60.1° |
| N05 | C04 | N03 | H031 | 1.2° | 0.2° |
| C11 | C08 | C07 | C06 | 178.4° | 179.7° |
| C08 | C11 | C12 | H111 | 180.0° | 179.7° |
| C11 | C08 | C07 | C16 | 1.6° | 0.5° |
| C08 | C11 | C12 | O13 | 179.4° | 179.7° |
| C08 | C11 | C12 | C15 | 0.3° | 0.2° |
| C08 | C07 | C06 | C16 | 176.6° | 179.2° |
| C07 | C08 | C11 | C12 | 0.6° | 0.0° |
| C08 | C07 | C16 | C15 | 1.8° | 0.8° |
| C07 | C08 | C11 | H111 | 179.4° | 179.7° |
| C08 | C07 | C06 | H061 | 69.7° | 160.7° |
| C08 | C07 | C06 | H062 | 168.6° | 40.8° |
| C08 | C07 | C16 | H161 | 178.2° | 180.0° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 179.7° | 180.0° |
| C04 | N03 | C02 | C19 | 0.0° | 0.1° |
| N03 | C04 | N17 | C18 | 1.2° | 0.1° |
| N03 | C04 | N05 | H051 | 3.8° | 0.1° |
| N03 | C02 | O01 | C19 | 179.7° | 180.0° |
| C02 | N03 | C04 | N17 | 0.6° | 0.0° |
| N03 | C02 | C19 | C18 | 0.1° | 0.0° |
| N03 | C02 | C19 | C20 | 179.6° | 180.0° |
| O01 | C02 | C19 | C18 | 179.7° | 180.0° |
| O01 | C02 | C19 | C20 | 0.0° | 0.1° |
| O01 | C02 | N03 | H031 | 0.3° | 0.0° |
| C06 | C07 | C16 | C15 | 178.4° | 180.0° |
| C07 | C06 | H061 | H062 | 122.4° | 119.9° |
| C06 | C07 | C16 | H161 | 1.6° | 0.8° |
| C07 | C06 | N05 | H051 | 92.1° | 0.1° |
| C11 | C12 | O13 | C15 | 179.6° | 179.9° |
| C11 | C12 | O13 | C14 | 147.8° | 180.0° |
| C11 | C12 | C15 | C16 | 0.1° | 0.0° |
| C11 | C12 | C15 | H151 | 179.9° | 180.0° |
| C04 | N17 | C18 | C19 | 1.2° | 0.2° |
| C04 | N17 | C18 | N22 | 179.8° | 179.9° |
| N17 | C04 | N03 | H031 | 179.3° | 180.0° |
| N17 | C04 | N05 | H051 | 175.8° | 180.0° |
| C02 | C19 | C18 | N17 | 0.6° | 0.1° |
| C02 | C19 | C18 | C20 | 179.8° | 180.0° |
| C02 | C19 | C18 | N22 | 179.3° | 180.0° |
| C02 | C19 | C20 | C21 | 177.2° | 179.9° |
| C02 | C19 | C20 | H201 | 2.8° | 0.1° |
| C19 | C02 | N03 | H031 | 180.0° | 179.9° |
| C07 | C16 | C15 | C12 | 1.0° | 0.5° |
| C07 | C16 | C15 | H161 | 180.0° | 179.3° |
| C07 | C16 | C15 | H151 | 179.0° | 179.5° |
| C16 | C07 | C06 | H061 | 113.7° | 20.1° |
| C16 | C07 | C06 | H062 | 8.0° | 140.0° |
| O13 | C12 | C15 | C16 | 179.5° | 180.0° |
| O13 | C12 | C11 | H111 | 0.6° | 0.0° |
| C12 | O13 | C14 | H142 | 180.0° | 60.0° |
| C12 | O13 | C14 | H141 | 60.0° | 59.9° |
| C12 | O13 | C14 | H143 | 60.0° | 180.0° |
| O13 | C12 | C15 | H151 | 0.5° | 0.1° |
| C15 | C12 | O13 | C14 | 32.6° | 0.1° |
| C12 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C12 | C11 | H111 | 179.7° | 179.9° |
| C12 | C15 | C16 | H161 | 179.0° | 179.8° |
| N17 | C18 | C19 | N22 | 178.7° | 179.9° |
| N17 | C18 | C19 | C20 | 179.6° | 179.9° |
| N17 | C18 | N22 | C21 | 176.7° | 180.0° |
| N17 | C18 | N22 | C23 | 0.8° | 0.0° |
| O13 | C14 | H142 | H141 | 120.0° | 120.0° |
| O13 | C14 | H142 | H143 | 120.0° | 120.0° |
| O13 | C14 | H141 | H143 | 120.0° | 120.1° |
| C18 | C19 | C20 | C21 | 2.5° | 0.2° |
| C19 | C18 | N22 | C21 | 4.5° | 0.1° |
| C19 | C18 | N22 | C23 | 179.5° | 180.0° |
| C18 | C19 | C20 | H201 | 177.5° | 179.9° |
| C20 | C19 | C18 | N22 | 0.9° | 0.1° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | N22 | 5.4° | 0.2° |
| C19 | C20 | C21 | H211 | 174.6° | 180.0° |
| C18 | N22 | C21 | C20 | 6.4° | 0.2° |
| C18 | N22 | C21 | C23 | 176.1° | 180.0° |
| C18 | N22 | C23 | C24 | 82.7° | 85.0° |
| C18 | N22 | C21 | H211 | 173.6° | 180.0° |
| C18 | N22 | C23 | H231 | 38.7° | 35.0° |
| C18 | N22 | C23 | H232 | 155.8° | 155.1° |
| C20 | C21 | N22 | H211 | 180.0° | 179.8° |
| C20 | C21 | N22 | C23 | 177.5° | 179.8° |
| C21 | N22 | C23 | C24 | 101.7° | 95.1° |
| N22 | C21 | C20 | H201 | 174.7° | 179.8° |
| C21 | N22 | C23 | H231 | 136.8° | 144.9° |
| C21 | N22 | C23 | H232 | 19.7° | 24.9° |
| N22 | C23 | C24 | H231 | 121.5° | 120.0° |
| N22 | C23 | C24 | H232 | 121.4° | 120.0° |
| N22 | C23 | C24 | O33 | 9.2° | 0.0° |
| N22 | C23 | C24 | N25 | 172.3° | 180.0° |
| C23 | N22 | C21 | H211 | 2.5° | 0.0° |
| N22 | C23 | H231 | H232 | 115.4° | 120.0° |
| C23 | C24 | O33 | N25 | 178.5° | 180.0° |
| C23 | C24 | N25 | C26 | 174.8° | 175.8° |
| C24 | C23 | H231 | H232 | 115.4° | 120.0° |
| C23 | C24 | N25 | H251 | 5.1° | 4.2° |
| O33 | C24 | N25 | C26 | 3.7° | 4.2° |
| O33 | C24 | C23 | H231 | 112.3° | 120.0° |
| O33 | C24 | C23 | H232 | 130.7° | 120.0° |
| O33 | C24 | N25 | H251 | 176.3° | 175.8° |
| C24 | N25 | C26 | H251 | 180.0° | 180.0° |
| C24 | N25 | C26 | C27 | 25.2° | 34.1° |
| C24 | N25 | C26 | C31 | 161.7° | 146.2° |
| N25 | C24 | C23 | H231 | 66.3° | 60.0° |
| N25 | C24 | C23 | H232 | 50.8° | 60.0° |
| N25 | C26 | C27 | C31 | 173.3° | 179.7° |
| N25 | C26 | C27 | C28 | 176.2° | 179.7° |
| N25 | C26 | C31 | C30 | 176.3° | 179.7° |
| N25 | C26 | C31 | CL32 | 4.5° | 0.2° |
| N25 | C26 | C27 | H271 | 3.9° | 0.4° |
| C26 | C27 | C28 | H271 | 180.0° | 179.9° |
| C26 | C27 | C28 | N29 | 1.8° | 0.0° |
| C27 | C26 | C31 | C30 | 2.9° | 0.0° |
| C27 | C26 | C31 | CL32 | 177.8° | 179.9° |
| C26 | C27 | C28 | H281 | 178.2° | 179.9° |
| C27 | C26 | N25 | H251 | 154.7° | 145.9° |
| C28 | C27 | C26 | C31 | 2.9° | 0.0° |
| C27 | C28 | N29 | H281 | 180.0° | 179.9° |
| C27 | C28 | N29 | C30 | 0.6° | 0.1° |
| C26 | C31 | C30 | CL32 | 179.2° | 179.9° |
| C26 | C31 | C30 | N29 | 1.9° | 0.1° |
| C31 | C26 | C27 | H271 | 177.1° | 179.9° |
| C26 | C31 | C30 | H301 | 178.2° | 180.0° |
| C31 | C26 | N25 | H251 | 18.3° | 33.7° |
| C28 | N29 | C30 | C31 | 0.6° | 0.1° |
| N29 | C28 | C27 | H271 | 178.2° | 179.9° |
| C28 | N29 | C30 | H301 | 179.4° | 180.0° |
| C31 | C30 | N29 | H301 | 180.0° | 179.9° |
| CL32 | C31 | C30 | N29 | 178.9° | 180.0° |
| CL32 | C31 | C30 | H301 | 1.0° | 0.1° |
| C30 | N29 | C28 | H281 | 179.4° | 180.0° |
| H101 | C10 | H103 | H102 | 120.0° | 120.0° |
| H142 | C14 | H141 | H143 | 120.0° | 120.0° |
| H151 | C15 | C16 | H161 | 1.0° | 0.3° |
| H211 | C21 | C20 | H201 | 5.4° | 0.0° |
| H061 | C06 | N05 | H051 | 27.1° | 120.0° |
| H062 | C06 | N05 | H051 | 148.7° | 120.0° |
| H271 | C27 | C28 | H281 | 1.8° | 0.0° |
