MLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | N14 | sing | 1.47Å | 1.49Å | |
| C12 | N14 | sing | 1.35Å | 1.42Å | |
| C12 | C09 | sing | 1.48Å | 1.51Å | |
| C08 | C09 | doub | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| O18 | C17 | doub | 1.21Å | 1.23Å | |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | N19 | sing | 1.35Å | 1.39Å | |
| F01 | C02 | sing | 1.40Å | 1.35Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | O05 | sing | 1.36Å | 1.39Å | |
| F04 | C02 | sing | 1.40Å | 1.36Å | |
| N19 | C20 | sing | 1.46Å | 1.47Å | |
| C02 | O05 | sing | 1.43Å | 1.38Å | |
| C02 | F03 | sing | 1.40Å | 1.36Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | C29 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C28 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.48Å | |
| C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | 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 | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | N14 | 118.2° | 120.0° |
| O13 | C12 | C09 | 119.1° | 120.0° |
| C16 | C15 | N14 | 119.9° | 109.5° |
| C15 | C16 | C17 | 118.1° | 109.5° |
| C16 | C15 | H152 | 106.8° | 109.4° |
| C16 | C15 | H151 | 106.8° | 109.5° |
| C15 | C16 | H161 | 107.3° | 109.5° |
| C15 | C16 | H162 | 107.3° | 109.5° |
| C15 | N14 | C12 | 128.1° | 120.0° |
| N14 | C15 | H152 | 106.8° | 109.5° |
| N14 | C15 | H151 | 106.8° | 109.5° |
| C15 | N14 | H141 | 115.9° | 120.0° |
| N14 | C12 | C09 | 122.7° | 120.0° |
| C12 | N14 | H141 | 116.0° | 120.0° |
| C12 | C09 | C08 | 123.8° | 120.1° |
| C12 | C09 | C10 | 121.5° | 120.1° |
| C09 | C08 | C07 | 122.7° | 119.9° |
| C08 | C09 | C10 | 114.8° | 119.9° |
| C09 | C08 | H081 | 118.7° | 120.0° |
| C08 | C07 | C06 | 120.1° | 120.1° |
| C08 | C07 | H071 | 120.0° | 119.9° |
| C07 | C08 | H081 | 118.6° | 120.1° |
| C16 | C17 | O18 | 118.5° | 120.0° |
| C16 | C17 | N19 | 122.7° | 120.0° |
| C17 | C16 | H161 | 107.3° | 109.4° |
| C17 | C16 | H162 | 107.3° | 109.4° |
| O18 | C17 | N19 | 118.8° | 120.0° |
| C09 | C10 | C11 | 123.8° | 119.9° |
| C09 | C10 | H101 | 118.1° | 120.1° |
| C07 | C06 | C11 | 118.3° | 120.1° |
| C07 | C06 | O05 | 121.4° | 119.9° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C17 | N19 | C20 | 126.2° | 120.0° |
| C17 | N19 | H191 | 116.9° | 120.0° |
| F01 | C02 | F04 | 108.3° | 109.5° |
| F01 | C02 | O05 | 108.9° | 109.5° |
| F01 | C02 | F03 | 105.6° | 109.5° |
| C10 | C11 | C06 | 120.4° | 120.1° |
| C11 | C10 | H101 | 118.1° | 120.0° |
| C10 | C11 | H111 | 119.8° | 119.9° |
| C11 | C06 | O05 | 120.3° | 119.9° |
| C06 | C11 | H111 | 119.8° | 120.0° |
| C06 | O05 | C02 | 118.1° | 117.0° |
| F04 | C02 | O05 | 116.2° | 109.5° |
| F04 | C02 | F03 | 108.2° | 109.5° |
| N19 | C20 | C21 | 110.5° | 109.3° |
| N19 | C20 | C29 | 113.8° | 109.3° |
| N19 | C20 | H201 | 106.9° | 109.2° |
| C20 | N19 | H191 | 116.9° | 119.9° |
| O05 | C02 | F03 | 109.2° | 109.5° |
| C21 | C20 | C29 | 112.5° | 110.6° |
| C20 | C21 | C22 | 113.0° | 108.4° |
| C21 | C20 | H201 | 106.1° | 109.2° |
| C20 | C21 | H211 | 108.6° | 109.7° |
| C20 | C21 | H212 | 108.6° | 109.6° |
| C20 | C29 | C28 | 118.4° | 117.7° |
| C20 | C29 | C24 | 124.0° | 122.6° |
| C29 | C20 | H201 | 106.5° | 109.3° |
| C21 | C22 | C23 | 111.7° | 108.3° |
| C22 | C21 | H211 | 108.6° | 109.7° |
| C22 | C21 | H212 | 108.6° | 109.7° |
| C21 | C22 | H222 | 108.9° | 109.6° |
| C21 | C22 | H221 | 108.9° | 109.7° |
| C29 | C28 | C27 | 122.8° | 120.6° |
| C28 | C29 | C24 | 117.6° | 119.7° |
| C29 | C28 | H281 | 118.6° | 119.8° |
| C28 | C27 | C26 | 119.3° | 119.7° |
| C28 | C27 | H271 | 120.4° | 120.1° |
| C27 | C28 | H281 | 118.6° | 119.7° |
| C29 | C24 | C23 | 120.7° | 122.6° |
| C29 | C24 | C25 | 119.3° | 119.7° |
| C22 | C23 | C24 | 113.0° | 110.6° |
| C23 | C22 | H222 | 108.9° | 109.7° |
| C23 | C22 | H221 | 108.9° | 109.7° |
| C22 | C23 | H231 | 108.5° | 109.3° |
| C22 | C23 | H232 | 108.6° | 109.2° |
| C27 | C26 | C25 | 119.2° | 119.8° |
| C27 | C26 | H261 | 120.4° | 120.1° |
| C26 | C27 | H271 | 120.3° | 120.2° |
| C23 | C24 | C25 | 119.9° | 117.7° |
| C24 | C23 | H231 | 108.6° | 109.3° |
| C24 | C23 | H232 | 108.6° | 109.2° |
| C24 | C25 | C26 | 121.6° | 120.5° |
| C24 | C25 | H251 | 119.2° | 119.7° |
| C26 | C25 | H251 | 119.2° | 119.7° |
| C25 | C26 | H261 | 120.4° | 120.1° |
| H152 | C15 | H151 | 109.4° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.7° |
| H222 | C22 | H221 | 109.5° | 109.7° |
| H231 | C23 | H232 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | N14 | C15 | 0.1° | 0.0° |
| O13 | C12 | N14 | C09 | 179.8° | 180.0° |
| O13 | C12 | C09 | C08 | 14.7° | 0.0° |
| O13 | C12 | C09 | C10 | 165.7° | 180.0° |
| O13 | C12 | N14 | H141 | 179.9° | 180.0° |
| C16 | C15 | N14 | H152 | 121.5° | 120.0° |
| C16 | C15 | N14 | H151 | 121.5° | 120.0° |
| C16 | C15 | N14 | C12 | 101.0° | 180.0° |
| C15 | C16 | C17 | H161 | 121.3° | 120.0° |
| C15 | C16 | C17 | H162 | 121.2° | 120.0° |
| C15 | C16 | C17 | O18 | 100.7° | 0.0° |
| C15 | C16 | C17 | N19 | 77.5° | 180.0° |
| C16 | C15 | H152 | H151 | 115.3° | 120.0° |
| C15 | C16 | H161 | H162 | 116.1° | 120.0° |
| C16 | C15 | N14 | H141 | 79.0° | 0.1° |
| C15 | N14 | C12 | H141 | 180.0° | 179.9° |
| C15 | N14 | C12 | C09 | 179.9° | 180.0° |
| N14 | C15 | C16 | C17 | 26.3° | 180.0° |
| N14 | C15 | H152 | H151 | 115.2° | 120.0° |
| N14 | C15 | C16 | H161 | 95.0° | 60.0° |
| N14 | C15 | C16 | H162 | 147.5° | 60.0° |
| N14 | C12 | C09 | C08 | 165.1° | 180.0° |
| N14 | C12 | C09 | C10 | 14.5° | 0.1° |
| C12 | N14 | C15 | H152 | 20.5° | 60.1° |
| C12 | N14 | C15 | H151 | 137.5° | 60.0° |
| C12 | C09 | C08 | C10 | 179.6° | 180.0° |
| C12 | C09 | C08 | C07 | 179.7° | 180.0° |
| C12 | C09 | C10 | C11 | 179.7° | 180.0° |
| C12 | C09 | C08 | H081 | 0.3° | 0.0° |
| C12 | C09 | C10 | H101 | 0.3° | 0.0° |
| C09 | C12 | N14 | H141 | 0.1° | 0.1° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.2° | 0.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C08 | C07 | H071 | 179.8° | 179.9° |
| C08 | C09 | C10 | H101 | 179.9° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C11 | 0.5° | 0.1° |
| C08 | C07 | C06 | O05 | 179.8° | 179.7° |
| C16 | C17 | O18 | N19 | 178.3° | 180.0° |
| C16 | C17 | N19 | C20 | 178.4° | 180.0° |
| C17 | C16 | C15 | H152 | 95.2° | 60.0° |
| C17 | C16 | C15 | H151 | 147.8° | 60.0° |
| C17 | C16 | H161 | H162 | 116.1° | 119.9° |
| C16 | C17 | N19 | H191 | 1.5° | 0.0° |
| O18 | C17 | N19 | C20 | 0.2° | 0.0° |
| O18 | C17 | C16 | H161 | 138.0° | 120.0° |
| O18 | C17 | C16 | H162 | 20.5° | 120.0° |
| O18 | C17 | N19 | H191 | 179.8° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C06 | 0.2° | 0.0° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C09 | C10 | C11 | H111 | 179.9° | 179.8° |
| C07 | C06 | C11 | C10 | 0.4° | 0.0° |
| C07 | C06 | C11 | O05 | 179.3° | 179.7° |
| C07 | C06 | O05 | C02 | 25.5° | 0.3° |
| C06 | C07 | C08 | H081 | 179.8° | 179.9° |
| C07 | C06 | C11 | H111 | 179.6° | 179.7° |
| C17 | N19 | C20 | H191 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 73.4° | 155.0° |
| C17 | N19 | C20 | C29 | 158.9° | 83.9° |
| N19 | C17 | C16 | H161 | 43.8° | 60.0° |
| N19 | C17 | C16 | H162 | 161.3° | 60.0° |
| C17 | N19 | C20 | H201 | 41.6° | 35.6° |
| F01 | C02 | O05 | C06 | 80.4° | 180.0° |
| F01 | C02 | F04 | O05 | 122.9° | 120.0° |
| F01 | C02 | F04 | F03 | 114.0° | 120.0° |
| F01 | C02 | O05 | F03 | 114.8° | 120.0° |
| C10 | C11 | C06 | H111 | 180.0° | 179.8° |
| C10 | C11 | C06 | O05 | 179.7° | 179.7° |
| C11 | C06 | O05 | C02 | 155.2° | 180.0° |
| C11 | C06 | C07 | H071 | 179.5° | 179.9° |
| C06 | C11 | C10 | H101 | 179.8° | 180.0° |
| C06 | O05 | C02 | F04 | 42.2° | 60.0° |
| C06 | O05 | C02 | F03 | 164.8° | 60.0° |
| O05 | C06 | C07 | H071 | 0.2° | 0.4° |
| O05 | C06 | C11 | H111 | 0.3° | 0.1° |
| F04 | C02 | O05 | F03 | 122.6° | 120.0° |
| N19 | C20 | C21 | C29 | 128.5° | 120.3° |
| N19 | C20 | C21 | H201 | 115.5° | 119.4° |
| N19 | C20 | C29 | H201 | 117.5° | 119.4° |
| N19 | C20 | C21 | C22 | 93.6° | 171.4° |
| N19 | C20 | C29 | C28 | 59.5° | 42.2° |
| N19 | C20 | C29 | C24 | 120.3° | 137.8° |
| N19 | C20 | C21 | H211 | 26.9° | 51.7° |
| N19 | C20 | C21 | H212 | 145.8° | 68.9° |
| C21 | C20 | C29 | H201 | 115.8° | 120.3° |
| C20 | C21 | C22 | H211 | 120.5° | 119.7° |
| C20 | C21 | C22 | H212 | 120.5° | 119.7° |
| C21 | C20 | C29 | C28 | 173.8° | 162.5° |
| C21 | C20 | C29 | C24 | 6.4° | 17.5° |
| C20 | C21 | C22 | C23 | 57.5° | 70.0° |
| C20 | C21 | H211 | H212 | 118.4° | 120.5° |
| C20 | C21 | C22 | H222 | 62.8° | 170.4° |
| C20 | C21 | C22 | H221 | 177.8° | 49.8° |
| C21 | C20 | N19 | H191 | 106.7° | 25.0° |
| C29 | C20 | C21 | C22 | 34.8° | 51.1° |
| C20 | C29 | C28 | C24 | 179.8° | 180.0° |
| C20 | C29 | C28 | C27 | 179.6° | 179.8° |
| C20 | C29 | C24 | C23 | 0.0° | 0.3° |
| C20 | C29 | C24 | C25 | 179.5° | 179.7° |
| C29 | C20 | C21 | H211 | 155.4° | 68.6° |
| C29 | C20 | C21 | H212 | 85.7° | 170.8° |
| C20 | C29 | C28 | H281 | 0.4° | 0.3° |
| C29 | C20 | N19 | H191 | 21.1° | 96.1° |
| C21 | C22 | C23 | H222 | 120.3° | 119.6° |
| C21 | C22 | C23 | H221 | 120.3° | 119.7° |
| C21 | C22 | C23 | C24 | 50.2° | 51.1° |
| C22 | C21 | C20 | H201 | 150.9° | 69.2° |
| C22 | C21 | H211 | H212 | 118.4° | 120.6° |
| C21 | C22 | H222 | H221 | 119.0° | 120.5° |
| C21 | C22 | C23 | H231 | 170.7° | 69.2° |
| C21 | C22 | C23 | H232 | 70.3° | 171.3° |
| C29 | C28 | C27 | H281 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.2° | 0.0° |
| C28 | C29 | C24 | C23 | 179.9° | 179.7° |
| C28 | C29 | C24 | C25 | 0.3° | 0.3° |
| C28 | C29 | C20 | H201 | 58.0° | 77.2° |
| C29 | C28 | C27 | H271 | 179.8° | 180.0° |
| C27 | C28 | C29 | C24 | 0.2° | 0.2° |
| C28 | C27 | C26 | H271 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.6° | 0.1° |
| C28 | C27 | C26 | H261 | 179.4° | 180.0° |
| C29 | C24 | C23 | C22 | 21.8° | 17.5° |
| C29 | C24 | C23 | C25 | 179.6° | 180.0° |
| C29 | C24 | C25 | C26 | 0.1° | 0.2° |
| C24 | C29 | C20 | H201 | 122.2° | 102.8° |
| C29 | C24 | C23 | H231 | 142.3° | 102.8° |
| C29 | C24 | C23 | H232 | 98.7° | 137.8° |
| C29 | C24 | C25 | H251 | 179.9° | 179.8° |
| C24 | C29 | C28 | H281 | 179.8° | 179.8° |
| C22 | C23 | C24 | H231 | 120.5° | 120.3° |
| C22 | C23 | C24 | H232 | 120.5° | 120.3° |
| C22 | C23 | C24 | C25 | 157.8° | 162.5° |
| C23 | C22 | C21 | H211 | 178.1° | 49.7° |
| C23 | C22 | C21 | H212 | 63.0° | 170.4° |
| C23 | C22 | H222 | H221 | 119.0° | 120.6° |
| C22 | C23 | H231 | H232 | 118.4° | 119.4° |
| C27 | C26 | C25 | C24 | 0.6° | 0.0° |
| C27 | C26 | C25 | H261 | 180.0° | 180.0° |
| C27 | C26 | C25 | H251 | 179.4° | 180.0° |
| C26 | C27 | C28 | H281 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 179.5° | 179.8° |
| C24 | C23 | C22 | H222 | 70.1° | 170.7° |
| C24 | C23 | C22 | H221 | 170.5° | 68.7° |
| C24 | C23 | H231 | H232 | 118.4° | 119.4° |
| C23 | C24 | C25 | H251 | 0.5° | 0.2° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C25 | C24 | C23 | H231 | 37.3° | 77.2° |
| C25 | C24 | C23 | H232 | 81.7° | 42.2° |
| C24 | C25 | C26 | H261 | 179.5° | 180.0° |
| C25 | C26 | C27 | H271 | 179.4° | 179.9° |
| H071 | C07 | C08 | H081 | 0.2° | 0.0° |
| H101 | C10 | C11 | H111 | 0.1° | 0.3° |
| H152 | C15 | C16 | H161 | 143.6° | 60.0° |
| H152 | C15 | C16 | H162 | 26.1° | 180.0° |
| H152 | C15 | N14 | H141 | 159.5° | 120.0° |
| H151 | C15 | C16 | H161 | 26.5° | 180.0° |
| H151 | C15 | C16 | H162 | 91.0° | 60.0° |
| H151 | C15 | N14 | H141 | 42.5° | 120.0° |
| H201 | C20 | C21 | H211 | 88.6° | 171.1° |
| H201 | C20 | C21 | H212 | 30.3° | 50.5° |
| H201 | C20 | N19 | H191 | 138.4° | 144.4° |
| H211 | C21 | C22 | H222 | 57.7° | 69.9° |
| H211 | C21 | C22 | H221 | 61.6° | 169.5° |
| H212 | C21 | C22 | H222 | 176.7° | 50.7° |
| H212 | C21 | C22 | H221 | 57.3° | 69.9° |
| H222 | C22 | C23 | H231 | 50.4° | 50.4° |
| H222 | C22 | C23 | H232 | 169.4° | 69.0° |
| H221 | C22 | C23 | H231 | 68.9° | 171.0° |
| H221 | C22 | C23 | H232 | 50.0° | 51.6° |
| H251 | C25 | C26 | H261 | 0.6° | 0.0° |
| H261 | C26 | C27 | H271 | 0.6° | 0.1° |
| H271 | C27 | C28 | H281 | 0.3° | 0.0° |
