A1L2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C04 | C03 | sing | 1.42Å | 1.47Å | |
| O05 | C04 | doub | 1.22Å | 1.40Å | |
| C06 | C04 | sing | 1.48Å | 1.53Å | |
| C07 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N12 | C11 | sing | 1.38Å | 1.52Å | |
| C14 | O13 | sing | 1.43Å | 1.41Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| O13 | N12 | sing | 1.42Å | 1.42Å | |
| C18 | N12 | sing | 1.35Å | 1.48Å | |
| O19 | C18 | sing | 1.35Å | 1.18Å | |
| C03 | C02 | sing | 1.47Å | 1.56Å | |
| N20 | C02 | sing | 1.35Å | 1.46Å | |
| C21 | N20 | sing | 1.46Å | 1.46Å | |
| C22 | C21 | sing | 1.51Å | 1.54Å | |
| O23 | C22 | sing | 1.34Å | 1.26Å | |
| O24 | C22 | doub | 1.21Å | 1.26Å | |
| C03 | C18 | doub | 1.39Å | 1.49Å | |
| C06 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å | |
| O19 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 122.3° | 120.0° |
| O01 | C02 | N20 | 117.4° | 120.0° |
| C03 | C04 | O05 | 119.4° | 121.1° |
| C03 | C04 | C06 | 121.1° | 117.9° |
| C04 | C03 | C02 | 118.4° | 120.2° |
| C04 | C03 | C18 | 118.0° | 119.5° |
| O05 | C04 | C06 | 119.5° | 121.0° |
| C04 | C06 | C07 | 120.5° | 121.1° |
| C04 | C06 | C11 | 120.4° | 118.8° |
| C06 | C07 | C08 | 120.4° | 119.6° |
| C07 | C06 | C11 | 119.1° | 120.1° |
| C06 | C07 | H071 | 119.8° | 120.2° |
| C07 | C08 | C09 | 120.1° | 120.4° |
| C08 | C07 | H071 | 119.8° | 120.2° |
| C07 | C08 | H081 | 119.9° | 119.8° |
| C08 | C09 | C10 | 119.7° | 120.6° |
| C09 | C08 | H081 | 119.9° | 119.8° |
| C08 | C09 | H091 | 120.2° | 119.7° |
| C09 | C10 | C11 | 119.8° | 119.9° |
| C09 | C10 | H101 | 120.1° | 120.0° |
| C10 | C09 | H091 | 120.2° | 119.7° |
| C10 | C11 | N12 | 119.5° | 120.7° |
| C10 | C11 | C06 | 120.8° | 119.4° |
| C11 | C10 | H101 | 120.1° | 120.1° |
| C11 | N12 | O13 | 117.1° | 119.0° |
| C11 | N12 | C18 | 120.3° | 121.9° |
| N12 | C11 | C06 | 119.7° | 120.0° |
| O13 | C14 | C15 | 109.8° | 109.5° |
| C14 | O13 | N12 | 109.9° | 114.0° |
| O13 | C14 | H141 | 109.4° | 109.5° |
| O13 | C14 | H142 | 109.4° | 109.4° |
| C14 | C15 | C16 | 114.7° | 117.5° |
| C14 | C15 | C17 | 116.3° | 117.5° |
| C14 | C15 | H151 | 117.6° | 115.5° |
| C15 | C14 | H141 | 109.4° | 109.5° |
| C15 | C14 | H142 | 109.4° | 109.5° |
| C15 | C16 | C17 | 60.0° | 60.0° |
| C16 | C15 | C17 | 60.0° | 60.0° |
| C16 | C15 | H151 | 117.8° | 117.5° |
| C15 | C16 | H162 | 120.0° | 117.5° |
| C15 | C16 | H161 | 120.0° | 117.5° |
| C16 | C17 | C15 | 60.0° | 60.0° |
| C16 | C17 | H172 | 120.0° | 117.5° |
| C16 | C17 | H171 | 120.0° | 117.5° |
| C17 | C16 | H162 | 120.0° | 117.5° |
| C17 | C16 | H161 | 120.0° | 117.5° |
| O13 | N12 | C18 | 122.5° | 119.0° |
| N12 | C18 | O19 | 119.3° | 119.1° |
| N12 | C18 | C03 | 120.4° | 121.8° |
| O19 | C18 | C03 | 120.3° | 119.1° |
| C18 | O19 | H2 | 109.5° | 117.0° |
| C03 | C02 | N20 | 120.3° | 120.0° |
| C02 | C03 | C18 | 123.5° | 120.2° |
| C02 | N20 | C21 | 118.6° | 120.0° |
| C02 | N20 | H201 | 120.7° | 120.0° |
| N20 | C21 | C22 | 111.2° | 109.5° |
| N20 | C21 | H211 | 109.0° | 109.5° |
| N20 | C21 | H212 | 109.0° | 109.5° |
| C21 | N20 | H201 | 120.7° | 120.0° |
| C21 | C22 | O23 | 120.1° | 120.0° |
| C21 | C22 | O24 | 120.3° | 120.0° |
| C22 | C21 | H211 | 109.0° | 109.5° |
| C22 | C21 | H212 | 109.0° | 109.4° |
| O23 | C22 | O24 | 119.6° | 120.0° |
| C22 | O23 | H1 | 109.5° | 117.0° |
| C17 | C15 | H151 | 117.8° | 117.5° |
| C15 | C17 | H172 | 120.0° | 117.5° |
| C15 | C17 | H171 | 120.0° | 117.5° |
| H172 | C17 | H171 | 109.5° | 115.6° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 158.4° | 75.6° |
| O01 | C02 | C03 | N20 | 179.4° | 179.9° |
| O01 | C02 | N20 | C21 | 0.9° | 5.1° |
| O01 | C02 | C03 | C18 | 22.0° | 104.4° |
| O01 | C02 | N20 | H201 | 179.1° | 174.9° |
| C03 | C04 | O05 | C06 | 179.6° | 179.9° |
| C03 | C04 | C06 | C07 | 179.6° | 180.0° |
| C04 | C03 | C18 | N12 | 0.5° | 0.0° |
| C04 | C03 | C18 | O19 | 179.7° | 180.0° |
| C04 | C03 | C02 | C18 | 179.6° | 180.0° |
| C04 | C03 | C02 | N20 | 21.0° | 104.5° |
| C03 | C04 | C06 | C11 | 0.3° | 0.0° |
| O05 | C04 | C06 | C07 | 0.0° | 0.1° |
| O05 | C04 | C03 | C02 | 0.2° | 0.1° |
| O05 | C04 | C03 | C18 | 179.8° | 179.9° |
| O05 | C04 | C06 | C11 | 179.9° | 179.9° |
| C04 | C06 | C07 | C11 | 179.9° | 180.0° |
| C04 | C06 | C07 | C08 | 179.7° | 179.7° |
| C04 | C06 | C11 | C10 | 180.0° | 180.0° |
| C04 | C06 | C11 | N12 | 0.1° | 0.0° |
| C06 | C04 | C03 | C02 | 179.8° | 180.0° |
| C06 | C04 | C03 | C18 | 0.5° | 0.0° |
| C04 | C06 | C07 | H071 | 0.3° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C06 | C07 | C08 | C09 | 0.3° | 0.5° |
| C07 | C06 | C11 | C10 | 0.1° | 0.1° |
| C07 | C06 | C11 | N12 | 179.8° | 179.9° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.5° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C08 | C07 | C06 | C11 | 0.4° | 0.2° |
| C07 | C08 | C09 | H091 | 179.9° | 179.5° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.5° | 0.2° |
| C08 | C09 | C10 | H101 | 179.5° | 180.0° |
| C09 | C08 | C07 | H071 | 179.7° | 179.8° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | N12 | 179.7° | 180.0° |
| C09 | C10 | C11 | C06 | 0.3° | 0.1° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C10 | C11 | N12 | C06 | 179.9° | 180.0° |
| C10 | C11 | N12 | O13 | 0.2° | 0.0° |
| C10 | C11 | N12 | C18 | 180.0° | 180.0° |
| C11 | C10 | C09 | H091 | 179.6° | 179.8° |
| C11 | N12 | O13 | C14 | 84.8° | 90.0° |
| C11 | N12 | O13 | C18 | 179.8° | 179.9° |
| C11 | N12 | C18 | O19 | 179.9° | 180.0° |
| C11 | N12 | C18 | C03 | 0.3° | 0.0° |
| N12 | C11 | C10 | H101 | 0.3° | 0.3° |
| O13 | C14 | C15 | H141 | 120.0° | 120.1° |
| O13 | C14 | C15 | H142 | 120.1° | 120.0° |
| O13 | C14 | C15 | C16 | 170.8° | 116.4° |
| C14 | O13 | N12 | C18 | 95.0° | 90.0° |
| O13 | C14 | C15 | C17 | 103.5° | 175.0° |
| O13 | C14 | C15 | H151 | 44.2° | 29.3° |
| O13 | C14 | H141 | H142 | 119.9° | 120.0° |
| C14 | C15 | C16 | C17 | 107.4° | 107.5° |
| C14 | C15 | C16 | H151 | 144.9° | 145.0° |
| C15 | C14 | O13 | N12 | 157.8° | 180.0° |
| C14 | C15 | C17 | H151 | 147.6° | 145.0° |
| C14 | C15 | C17 | H172 | 4.9° | 145.0° |
| C14 | C15 | C17 | H171 | 145.9° | 0.0° |
| C15 | C14 | H141 | H142 | 119.9° | 120.0° |
| C14 | C15 | C16 | H162 | 2.1° | 0.0° |
| C14 | C15 | C16 | H161 | 143.2° | 145.0° |
| C15 | C16 | C17 | H162 | 109.5° | 107.4° |
| C15 | C16 | C17 | H161 | 109.5° | 107.5° |
| C16 | C15 | C17 | H151 | 107.8° | 107.5° |
| C15 | C16 | C17 | H172 | 109.5° | 107.5° |
| C15 | C16 | C17 | H171 | 109.5° | 107.5° |
| C16 | C15 | C14 | H141 | 50.8° | 3.7° |
| C16 | C15 | C14 | H142 | 69.1° | 123.6° |
| C15 | C16 | H162 | H161 | 144.8° | 145.7° |
| C16 | C17 | H172 | H171 | 144.8° | 145.7° |
| C17 | C16 | H162 | H161 | 144.7° | 145.7° |
| O13 | N12 | C18 | O19 | 0.2° | 0.1° |
| O13 | N12 | C18 | C03 | 179.9° | 180.0° |
| O13 | N12 | C11 | C06 | 179.9° | 180.0° |
| N12 | O13 | C14 | H141 | 82.1° | 60.0° |
| N12 | O13 | C14 | H142 | 37.8° | 60.0° |
| N12 | C18 | O19 | C03 | 179.7° | 180.0° |
| N12 | C18 | C03 | C02 | 179.8° | 180.0° |
| C18 | N12 | C11 | C06 | 0.1° | 0.0° |
| N12 | C18 | O19 | H2 | 172.3° | 174.8° |
| O19 | C18 | C03 | C02 | 0.1° | 0.0° |
| C03 | C02 | N20 | C21 | 179.7° | 174.8° |
| C03 | C02 | N20 | H201 | 0.3° | 5.2° |
| C02 | N20 | C21 | H201 | 180.0° | 180.0° |
| C02 | N20 | C21 | C22 | 168.8° | 180.0° |
| N20 | C02 | C03 | C18 | 158.7° | 75.5° |
| C02 | N20 | C21 | H211 | 48.6° | 60.0° |
| C02 | N20 | C21 | H212 | 70.9° | 60.0° |
| N20 | C21 | C22 | H211 | 120.3° | 120.1° |
| N20 | C21 | C22 | H212 | 120.2° | 120.0° |
| N20 | C21 | C22 | O23 | 31.0° | 180.0° |
| N20 | C21 | C22 | O24 | 149.4° | 0.0° |
| N20 | C21 | H211 | H212 | 119.2° | 120.1° |
| C21 | C22 | O23 | O24 | 179.6° | 180.0° |
| C22 | C21 | H211 | H212 | 119.2° | 119.9° |
| C22 | C21 | N20 | H201 | 11.2° | 0.0° |
| C21 | C22 | O23 | H1 | 179.6° | 180.0° |
| O23 | C22 | C21 | H211 | 89.3° | 60.0° |
| O23 | C22 | C21 | H212 | 151.2° | 60.0° |
| O24 | C22 | C21 | H211 | 90.4° | 120.0° |
| O24 | C22 | C21 | H212 | 29.1° | 120.0° |
| O24 | C22 | O23 | H1 | 0.0° | 0.0° |
| C03 | C18 | O19 | H2 | 7.4° | 5.2° |
| C06 | C11 | C10 | H101 | 179.7° | 179.7° |
| C11 | C06 | C07 | H071 | 179.6° | 180.0° |
| C15 | C17 | H172 | H171 | 144.7° | 145.7° |
| C17 | C15 | C14 | H141 | 16.5° | 65.0° |
| C17 | C15 | C14 | H142 | 136.4° | 55.0° |
| H101 | C10 | C09 | H091 | 0.4° | 0.1° |
| H151 | C15 | C17 | H172 | 142.7° | 0.0° |
| H151 | C15 | C17 | H171 | 1.7° | 145.0° |
| H151 | C15 | C14 | H141 | 164.2° | 149.4° |
| H151 | C15 | C14 | H142 | 75.9° | 90.6° |
| H151 | C15 | C16 | H162 | 142.8° | 145.0° |
| H151 | C15 | C16 | H161 | 1.7° | 0.0° |
| H172 | C17 | C16 | H162 | 0.0° | 145.1° |
| H172 | C17 | C16 | H161 | 141.1° | 0.0° |
| H171 | C17 | C16 | H162 | 141.1° | 0.1° |
| H171 | C17 | C16 | H161 | 0.0° | 145.0° |
| H211 | C21 | N20 | H201 | 131.4° | 120.0° |
| H212 | C21 | N20 | H201 | 109.1° | 120.0° |
| H071 | C07 | C08 | H081 | 0.3° | 0.3° |
| H081 | C08 | C09 | H091 | 0.1° | 0.1° |
