R0L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| N05 | C04 | sing | 1.47Å | 1.42Å | |
| C07 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.43Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| F14 | C11 | sing | 1.35Å | 1.36Å | |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| N15 | C09 | sing | 1.39Å | 1.34Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.33Å | Aromatic |
| N17 | C16 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.31Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C06 | N05 | sing | 1.38Å | 1.45Å | |
| C20 | N05 | sing | 1.47Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| O22 | C21 | sing | 1.43Å | 1.42Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O23 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | O22 | sing | 1.43Å | 1.42Å | |
| C06 | N19 | sing | 1.33Å | 1.33Å | Aromatic |
| C07 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.4° | 120.0° |
| O01 | C02 | O23 | 119.4° | 120.0° |
| C03 | C04 | N05 | 108.3° | 109.3° |
| C04 | C03 | C02 | 110.3° | 109.5° |
| C04 | C03 | O22 | 112.2° | 109.2° |
| C04 | C03 | H031 | 107.7° | 109.5° |
| C03 | C04 | H041 | 109.8° | 109.5° |
| C03 | C04 | H042 | 109.8° | 109.5° |
| C04 | N05 | C06 | 115.3° | 111.0° |
| C04 | N05 | C20 | 113.6° | 110.7° |
| N05 | C04 | H041 | 109.8° | 109.6° |
| N05 | C04 | H042 | 109.8° | 109.5° |
| C06 | C07 | C08 | 136.7° | 134.7° |
| C07 | C06 | N05 | 117.0° | 120.7° |
| C07 | C06 | N19 | 120.6° | 118.5° |
| C06 | C07 | C16 | 117.4° | 118.8° |
| C07 | C08 | C09 | 106.2° | 106.3° |
| C08 | C07 | C16 | 105.8° | 106.6° |
| C07 | C08 | C13 | 134.4° | 133.7° |
| C08 | C09 | C10 | 120.2° | 119.4° |
| C08 | C09 | N15 | 108.8° | 108.3° |
| C09 | C08 | C13 | 119.5° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.5° |
| C10 | C11 | F14 | 119.9° | 119.7° |
| C11 | C10 | C09 | 120.3° | 120.0° |
| C11 | C10 | H101 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.2° |
| C12 | C13 | C08 | 120.0° | 119.9° |
| C12 | C13 | H131 | 120.0° | 120.1° |
| C13 | C12 | H121 | 120.0° | 119.9° |
| C12 | C11 | F14 | 120.2° | 119.7° |
| C11 | C12 | H121 | 119.9° | 119.9° |
| C10 | C09 | N15 | 131.0° | 132.3° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C09 | N15 | C16 | 110.0° | 110.3° |
| C09 | N15 | H151 | 125.0° | 124.8° |
| N15 | C16 | N17 | 132.0° | 133.1° |
| N15 | C16 | C07 | 109.2° | 108.5° |
| C16 | N15 | H151 | 125.0° | 124.9° |
| C16 | N17 | C18 | 122.2° | 120.8° |
| N17 | C16 | C07 | 118.8° | 118.4° |
| N17 | C18 | N19 | 121.2° | 122.6° |
| N17 | C18 | H181 | 119.4° | 118.7° |
| C18 | N19 | C06 | 119.6° | 120.9° |
| N19 | C18 | H181 | 119.4° | 118.7° |
| C06 | N05 | C20 | 110.7° | 111.0° |
| N05 | C06 | N19 | 122.3° | 120.8° |
| N05 | C20 | C21 | 114.8° | 109.3° |
| N05 | C20 | H201 | 108.1° | 109.5° |
| N05 | C20 | H202 | 108.1° | 109.5° |
| C20 | C21 | O22 | 114.1° | 109.2° |
| C21 | C20 | H201 | 108.1° | 109.4° |
| C21 | C20 | H202 | 108.1° | 109.6° |
| C20 | C21 | H212 | 108.3° | 109.5° |
| C20 | C21 | H211 | 108.3° | 109.5° |
| C21 | O22 | C03 | 113.9° | 113.7° |
| O22 | C21 | H212 | 108.3° | 109.5° |
| O22 | C21 | H211 | 108.3° | 109.5° |
| C03 | C02 | O23 | 120.2° | 120.0° |
| C02 | C03 | O22 | 109.9° | 109.5° |
| C02 | C03 | H031 | 107.6° | 109.5° |
| C02 | O23 | H1 | 109.5° | 117.0° |
| O22 | C03 | H031 | 109.0° | 109.5° |
| C08 | C13 | H131 | 120.0° | 120.0° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 84.8° | 114.7° |
| O01 | C02 | C03 | O23 | 179.8° | 180.0° |
| O01 | C02 | C03 | O22 | 39.4° | 5.1° |
| O01 | C02 | C03 | H031 | 158.0° | 125.1° |
| O01 | C02 | O23 | H1 | 0.0° | 0.0° |
| C03 | C04 | N05 | H041 | 119.8° | 119.9° |
| C03 | C04 | N05 | H042 | 119.8° | 119.9° |
| C03 | C04 | N05 | C06 | 177.4° | 177.6° |
| C03 | C04 | N05 | C20 | 48.1° | 58.7° |
| C04 | C03 | O22 | C21 | 22.9° | 58.7° |
| C04 | C03 | C02 | O22 | 124.2° | 119.8° |
| C04 | C03 | C02 | H031 | 117.2° | 120.2° |
| C04 | C03 | C02 | O23 | 95.3° | 65.2° |
| C04 | C03 | O22 | H031 | 119.2° | 119.9° |
| C03 | C04 | H041 | H042 | 120.5° | 120.1° |
| C04 | N05 | C06 | C07 | 156.8° | 120.7° |
| C04 | N05 | C06 | C20 | 130.7° | 123.6° |
| C04 | N05 | C20 | C21 | 4.0° | 58.7° |
| N05 | C04 | C03 | C02 | 57.5° | 63.1° |
| N05 | C04 | C03 | O22 | 65.4° | 56.9° |
| C04 | N05 | C06 | N19 | 23.4° | 59.9° |
| C04 | N05 | C20 | H201 | 124.8° | 178.5° |
| C04 | N05 | C20 | H202 | 116.8° | 61.4° |
| N05 | C04 | C03 | H031 | 174.6° | 176.8° |
| N05 | C04 | H041 | H042 | 120.6° | 120.1° |
| C06 | C07 | C08 | C16 | 179.8° | 179.8° |
| C06 | C07 | C08 | C09 | 179.9° | 180.0° |
| C06 | C07 | C16 | N15 | 179.8° | 179.5° |
| C06 | C07 | C16 | N17 | 0.1° | 0.5° |
| C07 | C06 | N19 | C18 | 0.1° | 0.5° |
| C07 | C06 | N05 | N19 | 179.8° | 179.5° |
| C07 | C06 | N05 | C20 | 72.5° | 115.8° |
| C06 | C07 | C08 | C13 | 0.3° | 0.1° |
| C07 | C08 | C09 | C13 | 179.8° | 179.9° |
| C07 | C08 | C13 | C12 | 179.8° | 180.0° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C09 | N15 | 0.2° | 0.7° |
| C08 | C07 | C16 | N15 | 0.1° | 0.3° |
| C08 | C07 | C16 | N17 | 179.8° | 179.7° |
| C08 | C07 | C06 | N05 | 0.2° | 0.0° |
| C08 | C07 | C06 | N19 | 179.9° | 179.5° |
| C07 | C08 | C13 | H131 | 0.2° | 0.1° |
| C08 | C09 | C10 | C11 | 0.2° | 0.1° |
| C09 | C08 | C13 | C12 | 0.0° | 0.1° |
| C08 | C09 | C10 | N15 | 179.7° | 179.1° |
| C08 | C09 | N15 | C16 | 0.2° | 0.9° |
| C09 | C08 | C07 | C16 | 0.0° | 0.3° |
| C09 | C08 | C13 | H131 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.8° | 179.9° |
| C08 | C09 | N15 | H151 | 179.7° | 179.8° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | F14 | 180.0° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 180.0° |
| C11 | C10 | C09 | N15 | 179.9° | 179.1° |
| C10 | C11 | C12 | H121 | 179.6° | 180.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | F14 | 179.7° | 180.0° |
| C12 | C13 | C08 | H131 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C13 | C08 | 0.3° | 0.0° |
| C11 | C12 | C13 | H131 | 179.7° | 180.0° |
| C12 | C11 | C10 | H101 | 179.9° | 180.0° |
| F14 | C11 | C10 | C09 | 179.9° | 180.0° |
| F14 | C11 | C12 | H121 | 0.3° | 0.0° |
| F14 | C11 | C10 | H101 | 0.1° | 0.0° |
| C10 | C09 | N15 | C16 | 179.9° | 180.0° |
| C10 | C09 | C08 | C13 | 0.3° | 0.1° |
| C10 | C09 | N15 | H151 | 0.0° | 0.7° |
| C09 | N15 | C16 | H151 | 180.0° | 179.3° |
| C09 | N15 | C16 | N17 | 179.9° | 179.2° |
| C09 | N15 | C16 | C07 | 0.2° | 0.7° |
| N15 | C09 | C08 | C13 | 180.0° | 179.4° |
| N15 | C09 | C10 | H101 | 0.1° | 0.9° |
| N15 | C16 | N17 | C07 | 179.7° | 179.9° |
| N15 | C16 | N17 | C18 | 179.9° | 180.0° |
| C16 | N17 | C18 | N19 | 0.2° | 0.2° |
| C16 | N17 | C18 | H181 | 179.8° | 180.0° |
| N17 | C16 | N15 | H151 | 0.1° | 0.1° |
| N17 | C18 | N19 | H181 | 180.0° | 179.8° |
| N17 | C18 | N19 | C06 | 0.1° | 0.1° |
| C18 | N17 | C16 | C07 | 0.2° | 0.0° |
| C18 | N19 | C06 | N05 | 179.6° | 180.0° |
| C06 | N05 | C20 | C21 | 127.6° | 177.6° |
| N05 | C06 | C07 | C16 | 179.7° | 179.8° |
| C06 | N05 | C20 | H201 | 6.8° | 57.8° |
| C06 | N05 | C20 | H202 | 111.6° | 62.3° |
| C06 | N05 | C04 | H041 | 57.6° | 62.4° |
| C06 | N05 | C04 | H042 | 62.8° | 57.7° |
| N05 | C20 | C21 | H201 | 120.8° | 119.9° |
| N05 | C20 | C21 | H202 | 120.8° | 120.0° |
| N05 | C20 | C21 | O22 | 47.0° | 56.9° |
| C20 | N05 | C06 | N19 | 107.3° | 63.7° |
| N05 | C20 | H201 | H202 | 117.6° | 120.1° |
| C20 | N05 | C04 | H041 | 71.7° | 61.3° |
| C20 | N05 | C04 | H042 | 167.9° | 178.6° |
| N05 | C20 | C21 | H212 | 73.6° | 176.8° |
| N05 | C20 | C21 | H211 | 167.7° | 63.0° |
| C20 | C21 | O22 | H212 | 120.7° | 119.9° |
| C20 | C21 | O22 | H211 | 120.7° | 120.0° |
| C20 | C21 | O22 | C03 | 30.2° | 58.7° |
| C21 | C20 | H201 | H202 | 117.6° | 120.1° |
| C20 | C21 | H212 | H211 | 117.9° | 120.2° |
| C21 | O22 | C03 | C02 | 100.2° | 61.3° |
| O22 | C21 | C20 | H201 | 167.8° | 176.8° |
| O22 | C21 | C20 | H202 | 73.7° | 63.1° |
| C21 | O22 | C03 | H031 | 142.1° | 178.6° |
| O22 | C21 | H212 | H211 | 117.9° | 120.1° |
| C02 | C03 | O22 | H031 | 117.7° | 120.1° |
| C02 | C03 | C04 | H041 | 177.3° | 176.9° |
| C02 | C03 | C04 | H042 | 62.4° | 56.9° |
| C03 | C02 | O23 | H1 | 179.8° | 180.0° |
| O23 | C02 | C03 | O22 | 140.4° | 175.0° |
| O23 | C02 | C03 | H031 | 21.8° | 54.9° |
| O22 | C03 | C04 | H041 | 54.4° | 63.1° |
| O22 | C03 | C04 | H042 | 174.8° | 176.9° |
| C03 | O22 | C21 | H212 | 90.5° | 178.6° |
| C03 | O22 | C21 | H211 | 150.9° | 61.3° |
| N19 | C06 | C07 | C16 | 0.1° | 0.7° |
| C06 | N19 | C18 | H181 | 180.0° | 179.7° |
| C16 | C07 | C08 | C13 | 179.8° | 179.8° |
| C07 | C16 | N15 | H151 | 179.8° | 180.0° |
| C08 | C13 | C12 | H121 | 179.7° | 179.9° |
| H131 | C13 | C12 | H121 | 0.3° | 0.0° |
| H201 | C20 | C21 | H212 | 47.1° | 63.3° |
| H201 | C20 | C21 | H211 | 71.5° | 56.9° |
| H202 | C20 | C21 | H212 | 165.6° | 56.8° |
| H202 | C20 | C21 | H211 | 46.9° | 177.0° |
| H031 | C03 | C04 | H041 | 65.5° | 56.8° |
| H031 | C03 | C04 | H042 | 54.8° | 63.3° |
