1LB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N05 | C04 | sing | 1.35Å | 1.44Å | |
| C10 | C09 | doub | 1.37Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.45Å | Aromatic |
| C04 | O06 | doub | 1.21Å | 1.15Å | |
| C04 | C01 | sing | 1.51Å | 1.54Å | |
| C09 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.33Å | Aromatic |
| C11 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.33Å | Aromatic |
| C01 | C07 | sing | 1.53Å | 1.54Å | |
| C01 | C02 | sing | 1.47Å | 1.44Å | |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C08 | C16 | doub | 1.36Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.41Å | Aromatic |
| N13 | C14 | doub | 1.30Å | 1.32Å | Aromatic |
| C02 | N03 | trip | 1.14Å | 1.14Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N05 | H052 | sing | 0.97Å | 1.00Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C04 | O06 | 120.0° | 120.0° |
| N05 | C04 | C01 | 120.1° | 120.0° |
| C04 | N05 | H051 | 120.0° | 120.0° |
| C04 | N05 | H052 | 120.0° | 120.0° |
| C09 | C10 | C11 | 119.7° | 119.9° |
| C10 | C09 | C08 | 120.0° | 120.8° |
| C10 | C09 | H091 | 120.0° | 119.6° |
| C09 | C10 | H101 | 120.1° | 120.0° |
| C10 | C11 | N12 | 132.1° | 133.9° |
| C10 | C11 | C15 | 120.0° | 119.4° |
| C11 | C10 | H101 | 120.1° | 120.1° |
| O06 | C04 | C01 | 119.9° | 120.0° |
| C04 | C01 | C07 | 108.7° | 109.5° |
| C04 | C01 | C02 | 109.6° | 109.5° |
| C04 | C01 | H011 | 108.2° | 109.4° |
| C09 | C08 | C07 | 120.0° | 119.7° |
| C09 | C08 | C16 | 120.2° | 120.7° |
| C08 | C09 | H091 | 120.0° | 119.6° |
| N12 | C11 | C15 | 107.9° | 106.7° |
| C11 | N12 | N13 | 110.2° | 109.1° |
| C11 | N12 | H121 | 124.9° | 125.4° |
| C11 | C15 | C16 | 120.2° | 119.6° |
| C11 | C15 | C14 | 104.3° | 106.3° |
| N12 | N13 | C14 | 109.1° | 110.1° |
| N13 | N12 | H121 | 124.9° | 125.5° |
| C07 | C01 | C02 | 112.7° | 109.5° |
| C01 | C07 | C08 | 117.5° | 109.5° |
| C07 | C01 | H011 | 108.2° | 109.4° |
| C01 | C07 | H071 | 107.4° | 109.5° |
| C01 | C07 | H072 | 107.4° | 109.5° |
| C01 | C02 | N03 | 179.8° | 180.0° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C07 | C08 | C16 | 119.9° | 119.6° |
| C08 | C07 | H071 | 107.4° | 109.5° |
| C08 | C07 | H072 | 107.4° | 109.5° |
| C08 | C16 | C15 | 119.9° | 119.6° |
| C08 | C16 | H161 | 120.0° | 120.2° |
| C16 | C15 | C14 | 135.4° | 134.0° |
| C15 | C16 | H161 | 120.1° | 120.2° |
| C15 | C14 | N13 | 108.4° | 107.8° |
| C15 | C14 | H141 | 125.8° | 126.1° |
| N13 | C14 | H141 | 125.8° | 126.1° |
| H051 | N05 | H052 | 120.0° | 120.0° |
| H071 | C07 | H072 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C04 | O06 | C01 | 180.0° | 179.9° |
| N05 | C04 | C01 | C07 | 90.3° | 180.0° |
| N05 | C04 | C01 | C02 | 146.1° | 60.0° |
| N05 | C04 | C01 | H011 | 26.9° | 60.1° |
| C04 | N05 | H051 | H052 | 180.0° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C09 | C10 | C11 | N12 | 180.0° | 180.0° |
| C09 | C10 | C11 | C15 | 0.0° | 0.0° |
| C10 | C09 | C08 | C07 | 179.9° | 179.9° |
| C10 | C09 | C08 | C16 | 0.0° | 0.2° |
| C11 | C10 | C09 | C08 | 0.0° | 0.1° |
| C10 | C11 | N12 | C15 | 180.0° | 180.0° |
| C10 | C11 | N12 | N13 | 180.0° | 179.9° |
| C10 | C11 | C15 | C16 | 0.0° | 0.2° |
| C10 | C11 | C15 | C14 | 180.0° | 180.0° |
| C11 | C10 | C09 | H091 | 180.0° | 179.9° |
| C10 | C11 | N12 | H121 | 0.0° | 0.0° |
| O06 | C04 | C01 | C07 | 89.7° | 0.0° |
| O06 | C04 | C01 | C02 | 33.9° | 120.0° |
| O06 | C04 | C01 | H011 | 153.1° | 120.0° |
| O06 | C04 | N05 | H051 | 0.0° | 0.1° |
| O06 | C04 | N05 | H052 | 180.0° | 180.0° |
| C04 | C01 | C07 | C02 | 121.7° | 120.0° |
| C04 | C01 | C07 | H011 | 117.2° | 120.0° |
| C04 | C01 | C02 | H011 | 118.5° | 120.0° |
| C04 | C01 | C07 | C08 | 36.0° | 175.0° |
| C04 | C01 | C02 | N03 | 2.7° | 24.6° |
| C01 | C04 | N05 | H051 | 180.0° | 180.0° |
| C01 | C04 | N05 | H052 | 0.0° | 0.1° |
| C04 | C01 | C07 | H071 | 157.1° | 55.0° |
| C04 | C01 | C07 | H072 | 85.2° | 65.0° |
| C09 | C08 | C07 | C01 | 86.6° | 89.7° |
| C09 | C08 | C07 | C16 | 179.9° | 179.7° |
| C09 | C08 | C16 | C15 | 0.0° | 0.5° |
| C09 | C08 | C07 | H071 | 152.2° | 150.2° |
| C09 | C08 | C07 | H072 | 34.5° | 30.3° |
| C08 | C09 | C10 | H101 | 180.0° | 180.0° |
| C09 | C08 | C16 | H161 | 180.0° | 179.7° |
| C11 | N12 | N13 | H121 | 180.0° | 180.0° |
| N12 | C11 | C15 | C16 | 180.0° | 179.7° |
| N12 | C11 | C15 | C14 | 0.0° | 0.0° |
| C11 | N12 | N13 | C14 | 0.0° | 0.1° |
| N12 | C11 | C10 | H101 | 0.0° | 0.1° |
| C15 | C11 | N12 | N13 | 0.0° | 0.0° |
| C11 | C15 | C16 | C08 | 0.0° | 0.5° |
| C11 | C15 | C16 | C14 | 180.0° | 179.6° |
| C11 | C15 | C14 | N13 | 0.0° | 0.0° |
| C15 | C11 | C10 | H101 | 180.0° | 179.9° |
| C15 | C11 | N12 | H121 | 180.0° | 180.0° |
| C11 | C15 | C14 | H141 | 180.0° | 180.0° |
| C11 | C15 | C16 | H161 | 180.0° | 179.7° |
| N12 | N13 | C14 | C15 | 0.0° | 0.0° |
| N12 | N13 | C14 | H141 | 180.0° | 179.9° |
| C07 | C01 | C02 | H011 | 120.3° | 120.0° |
| C01 | C07 | C08 | H071 | 121.2° | 120.0° |
| C01 | C07 | C08 | H072 | 121.1° | 120.0° |
| C01 | C07 | C08 | C16 | 93.3° | 90.0° |
| C07 | C01 | C02 | N03 | 118.5° | 95.5° |
| C01 | C07 | H071 | H072 | 116.3° | 120.0° |
| C02 | C01 | C07 | C08 | 85.8° | 65.0° |
| C02 | C01 | C07 | H071 | 35.4° | 175.0° |
| C02 | C01 | C07 | H072 | 153.1° | 55.1° |
| C07 | C08 | C16 | C15 | 179.9° | 179.8° |
| C08 | C07 | C01 | H011 | 153.2° | 55.0° |
| C08 | C07 | H071 | H072 | 116.4° | 120.0° |
| C07 | C08 | C09 | H091 | 0.1° | 0.0° |
| C07 | C08 | C16 | H161 | 0.1° | 0.0° |
| C08 | C16 | C15 | H161 | 180.0° | 179.8° |
| C08 | C16 | C15 | C14 | 180.0° | 179.9° |
| C16 | C08 | C07 | H071 | 27.9° | 30.0° |
| C16 | C08 | C07 | H072 | 145.6° | 150.0° |
| C16 | C08 | C09 | H091 | 180.0° | 179.8° |
| C16 | C15 | C14 | N13 | 180.0° | 179.7° |
| C16 | C15 | C14 | H141 | 0.0° | 0.4° |
| C15 | C14 | N13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | H161 | 0.1° | 0.1° |
| C14 | N13 | N12 | H121 | 180.0° | 180.0° |
| N03 | C02 | C01 | H011 | 121.2° | 144.6° |
| H011 | C01 | C07 | H071 | 85.6° | 65.0° |
| H011 | C01 | C07 | H072 | 32.1° | 175.0° |
| H091 | C09 | C10 | H101 | 0.0° | 0.1° |
