A1JGP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| CL15 | C12 | sing | 1.74Å | 1.77Å | |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | CL17 | sing | 1.74Å | 1.80Å | |
| C16 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O09 | sing | 1.36Å | 1.40Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.53Å | 1.55Å | |
| C07 | O18 | sing | 1.43Å | 1.41Å | |
| C06 | N05 | sing | 1.46Å | 1.49Å | |
| N04 | N05 | sing | 1.40Å | 1.38Å | Aromatic |
| N04 | C03 | doub | 1.31Å | 1.32Å | Aromatic |
| N05 | C19 | sing | 1.34Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| C03 | N20 | sing | 1.33Å | 1.33Å | Aromatic |
| C19 | N20 | doub | 1.31Å | 1.33Å | Aromatic |
| C02 | N01 | sing | 1.47Å | 1.27Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| N01 | H2 | sing | 1.01Å | 1.00Å | |
| N01 | H3 | sing | 1.01Å | 1.00Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 118.3° | 120.1° |
| C13 | C14 | C16 | 119.6° | 120.0° |
| C14 | C13 | H1 | 120.9° | 119.9° |
| C13 | C14 | H13 | 120.2° | 120.0° |
| C13 | C12 | CL15 | 119.9° | 119.9° |
| C13 | C12 | C11 | 123.0° | 120.1° |
| C12 | C13 | H1 | 120.9° | 120.0° |
| CL15 | C12 | C11 | 117.1° | 120.0° |
| C14 | C16 | CL17 | 119.4° | 120.0° |
| C14 | C16 | C10 | 121.3° | 120.0° |
| C16 | C14 | H13 | 120.2° | 119.9° |
| C12 | C11 | C10 | 119.1° | 120.0° |
| C12 | C11 | H12 | 120.5° | 120.0° |
| CL17 | C16 | C10 | 119.2° | 120.0° |
| C16 | C10 | C11 | 118.6° | 119.8° |
| C16 | C10 | O09 | 120.2° | 120.1° |
| C11 | C10 | O09 | 121.2° | 120.1° |
| C10 | C11 | H12 | 120.4° | 120.0° |
| C10 | O09 | C08 | 119.1° | 117.0° |
| O09 | C08 | C07 | 108.8° | 109.5° |
| O09 | C08 | H10 | 109.7° | 109.5° |
| O09 | C08 | H11 | 109.6° | 109.5° |
| C08 | C07 | C06 | 115.4° | 109.5° |
| C08 | C07 | O18 | 103.5° | 109.4° |
| C08 | C07 | H9 | 109.3° | 109.5° |
| C07 | C08 | H10 | 109.6° | 109.5° |
| C07 | C08 | H11 | 109.6° | 109.4° |
| C06 | C07 | O18 | 108.5° | 109.5° |
| C07 | C06 | N05 | 110.7° | 109.5° |
| C07 | C06 | H7 | 109.2° | 109.5° |
| C07 | C06 | H8 | 109.2° | 109.5° |
| C06 | C07 | H9 | 109.1° | 109.5° |
| O18 | C07 | H9 | 111.0° | 109.5° |
| C07 | O18 | H14 | 109.5° | 114.0° |
| C06 | N05 | N04 | 125.9° | 126.8° |
| C06 | N05 | C19 | 126.9° | 126.8° |
| N05 | C06 | H7 | 109.2° | 109.4° |
| N05 | C06 | H8 | 109.2° | 109.5° |
| N05 | N04 | C03 | 106.7° | 106.8° |
| N04 | N05 | C19 | 107.2° | 106.4° |
| N04 | C03 | C02 | 125.0° | 125.6° |
| N04 | C03 | N20 | 109.5° | 109.0° |
| N05 | C19 | N20 | 108.5° | 108.1° |
| N05 | C19 | H15 | 125.7° | 125.9° |
| C02 | C03 | N20 | 125.5° | 125.5° |
| C03 | C02 | N01 | 112.9° | 109.5° |
| C03 | C02 | H5 | 108.6° | 109.5° |
| C03 | C02 | H6 | 108.6° | 109.4° |
| C03 | N20 | C19 | 108.0° | 109.8° |
| N20 | C19 | H15 | 125.7° | 126.0° |
| C02 | N01 | H2 | 109.5° | 111.0° |
| C02 | N01 | H3 | 109.5° | 111.0° |
| N01 | C02 | H5 | 108.6° | 109.5° |
| N01 | C02 | H6 | 108.6° | 109.5° |
| H2 | N01 | H3 | 109.4° | 111.1° |
| H5 | C02 | H6 | 109.4° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | CL15 | 179.4° | 179.7° |
| C13 | C14 | C16 | H13 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 1.3° | 0.3° |
| C13 | C14 | C16 | CL17 | 179.3° | 180.0° |
| C13 | C14 | C16 | C10 | 1.7° | 0.0° |
| C13 | C12 | CL15 | C11 | 179.3° | 180.0° |
| C12 | C13 | C14 | C16 | 0.3° | 0.3° |
| C13 | C12 | C11 | C10 | 1.5° | 0.0° |
| C13 | C12 | C11 | H12 | 178.5° | 180.0° |
| C12 | C13 | C14 | H13 | 179.7° | 179.9° |
| CL15 | C12 | C11 | C10 | 179.2° | 180.0° |
| CL15 | C12 | C13 | H1 | 0.6° | 0.0° |
| CL15 | C12 | C11 | H12 | 0.9° | 0.0° |
| C14 | C16 | CL17 | C10 | 177.7° | 180.0° |
| C14 | C16 | C10 | C11 | 1.4° | 0.3° |
| C14 | C16 | C10 | O09 | 178.5° | 180.0° |
| C16 | C14 | C13 | H1 | 179.7° | 180.0° |
| C12 | C11 | C10 | C16 | 0.1° | 0.3° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | O09 | 180.0° | 180.0° |
| C11 | C12 | C13 | H1 | 178.7° | 180.0° |
| CL17 | C16 | C10 | C11 | 179.1° | 179.7° |
| CL17 | C16 | C10 | O09 | 0.8° | 0.0° |
| CL17 | C16 | C14 | H13 | 0.7° | 0.4° |
| C16 | C10 | C11 | O09 | 179.9° | 179.7° |
| C16 | C10 | O09 | C08 | 177.4° | 179.7° |
| C16 | C10 | C11 | H12 | 179.8° | 179.7° |
| C10 | C16 | C14 | H13 | 178.3° | 179.7° |
| C11 | C10 | O09 | C08 | 2.7° | 0.0° |
| C10 | O09 | C08 | C07 | 159.9° | 180.0° |
| C10 | O09 | C08 | H10 | 40.0° | 60.0° |
| C10 | O09 | C08 | H11 | 80.3° | 60.0° |
| O09 | C10 | C11 | H12 | 0.0° | 0.0° |
| O09 | C08 | C07 | H10 | 119.9° | 120.0° |
| O09 | C08 | C07 | H11 | 119.9° | 120.0° |
| O09 | C08 | C07 | C06 | 169.1° | 175.0° |
| O09 | C08 | C07 | O18 | 72.4° | 65.0° |
| O09 | C08 | C07 | H9 | 45.8° | 55.0° |
| O09 | C08 | H10 | H11 | 120.3° | 120.0° |
| C08 | C07 | C06 | O18 | 115.6° | 120.0° |
| C08 | C07 | C06 | H9 | 123.4° | 120.0° |
| C08 | C07 | O18 | H9 | 117.1° | 120.0° |
| C08 | C07 | C06 | N05 | 71.0° | 175.0° |
| C08 | C07 | C06 | H7 | 168.8° | 65.0° |
| C08 | C07 | C06 | H8 | 49.2° | 55.0° |
| C07 | C08 | H10 | H11 | 120.3° | 119.9° |
| C08 | C07 | O18 | H14 | 180.0° | 60.0° |
| C06 | C07 | O18 | H9 | 119.8° | 120.0° |
| C07 | C06 | N05 | H7 | 120.2° | 120.0° |
| C07 | C06 | N05 | H8 | 120.2° | 120.0° |
| C07 | C06 | N05 | N04 | 65.3° | 55.0° |
| C07 | C06 | N05 | C19 | 113.2° | 125.0° |
| C07 | C06 | H7 | H8 | 119.4° | 120.0° |
| C06 | C07 | C08 | H10 | 49.2° | 65.0° |
| C06 | C07 | C08 | H11 | 71.0° | 55.0° |
| C06 | C07 | O18 | H14 | 56.9° | 60.0° |
| O18 | C07 | C06 | N05 | 44.6° | 65.0° |
| O18 | C07 | C06 | H7 | 75.6° | 55.0° |
| O18 | C07 | C06 | H8 | 164.8° | 175.0° |
| O18 | C07 | C08 | H10 | 167.7° | 55.0° |
| O18 | C07 | C08 | H11 | 47.4° | 175.0° |
| C06 | N05 | N04 | C19 | 178.8° | 180.0° |
| C06 | N05 | N04 | C03 | 179.2° | 180.0° |
| C06 | N05 | C19 | N20 | 178.7° | 179.7° |
| N05 | C06 | H7 | H8 | 119.5° | 120.0° |
| N05 | C06 | C07 | H9 | 165.6° | 55.0° |
| C06 | N05 | C19 | H15 | 1.3° | 0.0° |
| N05 | N04 | C03 | C02 | 179.5° | 179.9° |
| N05 | N04 | C03 | N20 | 0.8° | 0.2° |
| N04 | N05 | C19 | N20 | 0.0° | 0.3° |
| N04 | N05 | C06 | H7 | 174.5° | 65.0° |
| N04 | N05 | C06 | H8 | 54.8° | 175.0° |
| N04 | N05 | C19 | H15 | 180.0° | 180.0° |
| C03 | N04 | N05 | C19 | 0.4° | 0.0° |
| N04 | C03 | C02 | N20 | 179.8° | 179.6° |
| N04 | C03 | N20 | C19 | 0.8° | 0.4° |
| N04 | C03 | C02 | N01 | 152.7° | 89.7° |
| N04 | C03 | C02 | H5 | 86.8° | 150.3° |
| N04 | C03 | C02 | H6 | 32.1° | 30.4° |
| N05 | C19 | N20 | C03 | 0.5° | 0.5° |
| N05 | C19 | N20 | H15 | 180.0° | 179.7° |
| C19 | N05 | C06 | H7 | 7.0° | 115.0° |
| C19 | N05 | C06 | H8 | 126.6° | 5.0° |
| C02 | C03 | N20 | C19 | 179.4° | 179.9° |
| C03 | C02 | N01 | H5 | 120.5° | 120.0° |
| C03 | C02 | N01 | H6 | 120.5° | 120.0° |
| C03 | C02 | N01 | H2 | 180.0° | 56.0° |
| C03 | C02 | N01 | H3 | 60.0° | 180.0° |
| C03 | C02 | H5 | H6 | 118.5° | 120.0° |
| N20 | C03 | C02 | N01 | 27.1° | 89.9° |
| N20 | C03 | C02 | H5 | 93.4° | 30.1° |
| N20 | C03 | C02 | H6 | 147.6° | 150.0° |
| C03 | N20 | C19 | H15 | 179.5° | 179.8° |
| C02 | N01 | H2 | H3 | 120.0° | 124.0° |
| N01 | C02 | H5 | H6 | 118.4° | 120.0° |
| H1 | C13 | C14 | H13 | 0.3° | 0.3° |
| H2 | N01 | C02 | H5 | 59.5° | 176.0° |
| H2 | N01 | C02 | H6 | 59.4° | 64.0° |
| H3 | N01 | C02 | H5 | 179.5° | 60.0° |
| H3 | N01 | C02 | H6 | 60.5° | 60.0° |
| H7 | C06 | C07 | H9 | 45.4° | 175.0° |
| H8 | C06 | C07 | H9 | 74.2° | 65.0° |
| H9 | C07 | C08 | H10 | 74.1° | 175.0° |
| H9 | C07 | C08 | H11 | 165.7° | 65.0° |
| H9 | C07 | O18 | H14 | 63.0° | 180.0° |
