4LL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C02 | H02A | sing | 1.09Å | 1.10Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| N05 | C04 | sing | 1.47Å | 1.46Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å | |
| N05 | C06 | sing | 1.39Å | 1.46Å | |
| N05 | HN05 | sing | 0.97Å | 1.00Å | |
| C16 | C06 | doub | 1.40Å | 1.55Å | Aromatic |
| C06 | N07 | sing | 1.32Å | 1.50Å | Aromatic |
| N07 | C08 | doub | 1.34Å | 1.51Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.54Å | Aromatic |
| C08 | C13 | sing | 1.41Å | 1.54Å | Aromatic |
| C15 | C09 | doub | 1.41Å | 1.51Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.55Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.54Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.54Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.37Å | 1.54Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | O14 | sing | 1.36Å | 1.40Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C16 | C15 | sing | 1.36Å | 1.50Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.4° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C01 | C02 | C03 | 109.1° | 109.4° |
| C01 | C02 | H02 | 109.6° | 109.4° |
| C01 | C02 | H02A | 109.6° | 109.4° |
| H01 | C01 | H01A | 109.5° | 109.4° |
| H01 | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| C03 | C02 | H02 | 109.6° | 109.5° |
| C03 | C02 | H02A | 109.6° | 109.5° |
| C02 | C03 | C04 | 109.3° | 109.4° |
| C02 | C03 | H03 | 109.5° | 109.4° |
| C02 | C03 | H03A | 109.5° | 109.5° |
| H02 | C02 | H02A | 109.4° | 109.5° |
| C04 | C03 | H03 | 109.5° | 109.5° |
| C04 | C03 | H03A | 109.5° | 109.5° |
| C03 | C04 | N05 | 110.1° | 109.5° |
| C03 | C04 | H04 | 109.2° | 109.5° |
| C03 | C04 | H04A | 109.3° | 109.5° |
| H03 | C03 | H03A | 109.4° | 109.5° |
| N05 | C04 | H04 | 109.3° | 109.4° |
| N05 | C04 | H04A | 109.2° | 109.5° |
| C04 | N05 | C06 | 120.0° | 120.0° |
| C04 | N05 | HN05 | 106.1° | 119.9° |
| H04 | C04 | H04A | 109.7° | 109.4° |
| C06 | N05 | HN05 | 106.1° | 120.0° |
| N05 | C06 | C16 | 119.8° | 119.3° |
| N05 | C06 | N07 | 120.0° | 119.2° |
| C16 | C06 | N07 | 120.2° | 121.5° |
| C06 | C16 | C15 | 119.6° | 119.9° |
| C06 | C16 | H16 | 120.2° | 120.0° |
| C06 | N07 | C08 | 120.2° | 121.2° |
| N07 | C08 | C09 | 119.7° | 120.0° |
| N07 | C08 | C13 | 120.1° | 121.0° |
| C09 | C08 | C13 | 120.2° | 119.1° |
| C08 | C09 | C15 | 120.0° | 119.1° |
| C08 | C09 | C10 | 119.7° | 119.7° |
| C08 | C13 | C12 | 120.1° | 119.7° |
| C08 | C13 | O14 | 119.6° | 120.2° |
| C15 | C09 | C10 | 120.3° | 121.2° |
| C09 | C15 | C16 | 120.3° | 118.3° |
| C09 | C15 | H15 | 119.9° | 120.9° |
| C09 | C10 | C11 | 120.2° | 119.8° |
| C09 | C10 | H10 | 119.9° | 120.1° |
| C11 | C10 | H10 | 119.9° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.9° |
| C10 | C11 | H11 | 120.0° | 119.6° |
| C12 | C11 | H11 | 120.0° | 119.5° |
| C11 | C12 | C13 | 119.9° | 121.0° |
| C11 | C12 | H12 | 120.1° | 119.5° |
| C13 | C12 | H12 | 120.0° | 119.6° |
| C12 | C13 | O14 | 120.3° | 120.1° |
| C13 | O14 | HO14 | 109.5° | 114.0° |
| C16 | C15 | H15 | 119.8° | 120.9° |
| C15 | C16 | H16 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.1° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C03 | H02 | 120.0° | 119.9° |
| C01 | C02 | C03 | H02A | 120.0° | 120.0° |
| C01 | C02 | H02 | H02A | 120.2° | 120.0° |
| C01 | C02 | C03 | C04 | 160.0° | 180.0° |
| C01 | C02 | C03 | H03 | 80.0° | 60.0° |
| C01 | C02 | C03 | H03A | 40.0° | 60.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | C02 | C03 | 180.0° | 59.9° |
| H01 | C01 | C02 | H02 | 60.0° | 60.0° |
| H01 | C01 | C02 | H02A | 60.0° | 180.0° |
| H01A | C01 | C02 | C03 | 60.0° | 60.0° |
| H01A | C01 | C02 | H02 | 60.0° | 180.0° |
| H01A | C01 | C02 | H02A | 180.0° | 60.0° |
| H01B | C01 | C02 | C03 | 60.0° | 180.0° |
| H01B | C01 | C02 | H02 | 180.0° | 60.0° |
| H01B | C01 | C02 | H02A | 60.0° | 60.0° |
| C03 | C02 | H02 | H02A | 120.1° | 120.1° |
| C02 | C03 | C04 | H03 | 120.0° | 120.0° |
| C02 | C03 | C04 | H03A | 120.0° | 120.0° |
| C02 | C03 | H03 | H03A | 120.0° | 120.0° |
| C02 | C03 | C04 | N05 | 120.0° | 180.0° |
| C02 | C03 | C04 | H04 | 0.0° | 60.0° |
| C02 | C03 | C04 | H04A | 120.0° | 59.9° |
| H02 | C02 | C03 | C04 | 40.0° | 60.1° |
| H02 | C02 | C03 | H03 | 160.0° | 179.9° |
| H02 | C02 | C03 | H03A | 80.0° | 59.9° |
| H02A | C02 | C03 | C04 | 80.0° | 60.0° |
| H02A | C02 | C03 | H03 | 40.0° | 60.0° |
| H02A | C02 | C03 | H03A | 160.0° | 180.0° |
| C04 | C03 | H03 | H03A | 120.1° | 120.0° |
| C03 | C04 | N05 | H04 | 120.0° | 120.0° |
| C03 | C04 | N05 | H04A | 120.0° | 120.1° |
| C03 | C04 | H04 | H04A | 119.7° | 120.0° |
| C03 | C04 | N05 | C06 | 111.5° | 180.0° |
| C03 | C04 | N05 | HN05 | 128.5° | 0.1° |
| H03 | C03 | C04 | N05 | 120.0° | 60.0° |
| H03 | C03 | C04 | H04 | 119.9° | 180.0° |
| H03 | C03 | C04 | H04A | 0.1° | 60.0° |
| H03A | C03 | C04 | N05 | 0.0° | 60.0° |
| H03A | C03 | C04 | H04 | 120.0° | 60.0° |
| H03A | C03 | C04 | H04A | 120.0° | 180.0° |
| N05 | C04 | H04 | H04A | 119.7° | 119.9° |
| C04 | N05 | C06 | HN05 | 120.0° | 180.0° |
| C04 | N05 | C06 | C16 | 129.9° | 0.3° |
| C04 | N05 | C06 | N07 | 49.1° | 180.0° |
| H04 | C04 | N05 | C06 | 8.5° | 60.0° |
| H04 | C04 | N05 | HN05 | 111.5° | 120.1° |
| H04A | C04 | N05 | C06 | 128.5° | 59.9° |
| H04A | C04 | N05 | HN05 | 8.5° | 120.0° |
| N05 | C06 | C16 | N07 | 179.0° | 179.7° |
| N05 | C06 | N07 | C08 | 178.9° | 180.0° |
| N05 | C06 | C16 | C15 | 179.1° | 179.7° |
| N05 | C06 | C16 | H16 | 1.0° | 0.0° |
| HN05 | N05 | C06 | C16 | 9.9° | 179.7° |
| HN05 | N05 | C06 | N07 | 169.1° | 0.0° |
| C16 | C06 | N07 | C08 | 0.0° | 0.2° |
| C06 | C16 | C15 | C09 | 0.1° | 0.6° |
| C06 | C16 | C15 | H16 | 180.0° | 179.7° |
| C06 | C16 | C15 | H15 | 179.9° | 179.7° |
| C06 | N07 | C08 | C09 | 0.1° | 0.0° |
| C06 | N07 | C08 | C13 | 179.9° | 180.0° |
| N07 | C06 | C16 | C15 | 0.1° | 0.6° |
| N07 | C06 | C16 | H16 | 180.0° | 179.8° |
| N07 | C08 | C09 | C13 | 180.0° | 180.0° |
| N07 | C08 | C09 | C15 | 0.1° | 0.0° |
| N07 | C08 | C09 | C10 | 179.8° | 180.0° |
| N07 | C08 | C13 | C12 | 179.9° | 179.9° |
| N07 | C08 | C13 | O14 | 0.0° | 0.0° |
| C08 | C09 | C15 | C10 | 179.9° | 179.9° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C08 | C09 | C10 | H10 | 179.7° | 180.0° |
| C09 | C08 | C13 | C12 | 0.0° | 0.1° |
| C09 | C08 | C13 | O14 | 180.0° | 180.0° |
| C08 | C09 | C15 | C16 | 0.0° | 0.3° |
| C08 | C09 | C15 | H15 | 180.0° | 180.0° |
| C13 | C08 | C09 | C15 | 179.9° | 180.0° |
| C13 | C08 | C09 | C10 | 0.2° | 0.1° |
| C08 | C13 | C12 | C11 | 0.0° | 0.1° |
| C08 | C13 | C12 | O14 | 179.9° | 179.9° |
| C08 | C13 | C12 | H12 | 180.0° | 179.9° |
| C08 | C13 | O14 | HO14 | 180.0° | 89.9° |
| C15 | C09 | C10 | C11 | 179.8° | 180.0° |
| C15 | C09 | C10 | H10 | 0.2° | 0.1° |
| C09 | C15 | C16 | H15 | 180.0° | 179.7° |
| C09 | C15 | C16 | H16 | 179.9° | 179.8° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.3° | 0.1° |
| C09 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C09 | C15 | C16 | 179.9° | 179.6° |
| C10 | C09 | C15 | H15 | 0.1° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | O14 | 179.9° | 179.9° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | O14 | HO14 | 0.1° | 90.0° |
| H12 | C12 | C13 | O14 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
