KFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C03 | doub | 1.21Å | 1.26Å | |
| C03 | O04 | sing | 1.34Å | 1.26Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| O07 | C06 | sing | 1.43Å | 1.40Å | |
| C06 | C02 | sing | 1.53Å | 1.52Å | |
| C06 | C08 | sing | 1.53Å | 1.53Å | |
| C02 | N01 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| O14 | N13 | doub | 1.22Å | 1.17Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.48Å | 1.45Å | |
| C12 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N13 | O15 | sing | 1.22Å | 1.17Å | |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| O04 | H2 | sing | 0.97Å | 0.95Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C03 | O04 | 120.2° | 120.0° |
| O05 | C03 | C02 | 120.0° | 120.1° |
| O04 | C03 | C02 | 119.8° | 120.0° |
| C03 | O04 | H2 | 109.5° | 117.0° |
| C03 | C02 | C06 | 110.1° | 109.5° |
| C03 | C02 | N01 | 108.7° | 109.4° |
| C03 | C02 | H021 | 109.2° | 109.5° |
| O07 | C06 | C02 | 108.6° | 109.5° |
| O07 | C06 | C08 | 111.4° | 109.5° |
| O07 | C06 | H061 | 110.8° | 109.5° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C02 | C06 | C08 | 107.8° | 109.5° |
| C06 | C02 | N01 | 108.9° | 109.4° |
| C06 | C02 | H021 | 109.3° | 109.5° |
| C02 | C06 | H061 | 109.1° | 109.4° |
| C06 | C08 | C09 | 117.2° | 109.5° |
| C08 | C06 | H061 | 109.0° | 109.5° |
| C06 | C08 | H081 | 107.5° | 109.5° |
| C06 | C08 | H082 | 107.5° | 109.5° |
| N01 | C02 | H021 | 110.4° | 109.5° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| C11 | C10 | C09 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H101 | 119.9° | 120.0° |
| C10 | C11 | H111 | 119.9° | 120.0° |
| C10 | C09 | C08 | 122.6° | 120.0° |
| C10 | C09 | C17 | 119.1° | 120.1° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C11 | C12 | N13 | 120.4° | 120.0° |
| C11 | C12 | C16 | 119.8° | 120.0° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| O14 | N13 | C12 | 120.1° | 120.0° |
| O14 | N13 | O15 | 120.3° | 120.0° |
| C08 | C09 | C17 | 118.3° | 119.9° |
| C09 | C08 | H081 | 107.5° | 109.5° |
| C09 | C08 | H082 | 107.5° | 109.4° |
| C09 | C17 | C16 | 121.0° | 119.9° |
| C09 | C17 | H171 | 119.5° | 120.1° |
| N13 | C12 | C16 | 119.7° | 120.0° |
| C12 | N13 | O15 | 119.6° | 120.0° |
| C12 | C16 | C17 | 119.6° | 120.0° |
| C12 | C16 | H161 | 120.2° | 120.0° |
| C17 | C16 | H161 | 120.3° | 120.0° |
| C16 | C17 | H171 | 119.5° | 120.0° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H1 | N01 | H011 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C03 | O04 | C02 | 180.0° | 180.0° |
| O05 | C03 | C02 | C06 | 31.9° | 100.0° |
| O05 | C03 | C02 | N01 | 151.2° | 20.0° |
| O05 | C03 | C02 | H021 | 88.2° | 140.0° |
| O05 | C03 | O04 | H2 | 0.0° | 0.0° |
| O04 | C03 | C02 | C06 | 148.1° | 80.0° |
| O04 | C03 | C02 | N01 | 28.8° | 160.0° |
| O04 | C03 | C02 | H021 | 91.8° | 40.0° |
| C03 | C02 | C06 | O07 | 50.0° | 55.0° |
| C03 | C02 | C06 | N01 | 119.2° | 119.9° |
| C03 | C02 | C06 | H021 | 120.1° | 120.1° |
| C03 | C02 | C06 | C08 | 170.9° | 175.0° |
| C03 | C02 | N01 | H021 | 119.9° | 120.0° |
| C03 | C02 | C06 | H061 | 70.9° | 65.1° |
| C03 | C02 | N01 | H1 | 180.0° | 60.0° |
| C03 | C02 | N01 | H011 | 60.0° | 176.0° |
| C02 | C03 | O04 | H2 | 180.0° | 180.0° |
| O07 | C06 | C02 | C08 | 120.9° | 120.0° |
| O07 | C06 | C02 | H061 | 120.9° | 120.0° |
| O07 | C06 | C08 | H061 | 122.6° | 120.0° |
| O07 | C06 | C02 | N01 | 69.2° | 65.0° |
| O07 | C06 | C08 | C09 | 92.4° | 65.0° |
| O07 | C06 | C02 | H021 | 170.0° | 175.0° |
| O07 | C06 | C08 | H081 | 146.5° | 175.0° |
| O07 | C06 | C08 | H082 | 28.8° | 55.0° |
| C02 | C06 | C08 | H061 | 118.3° | 119.9° |
| C06 | C02 | N01 | H021 | 120.1° | 120.0° |
| C02 | C06 | C08 | C09 | 148.5° | 175.0° |
| C02 | C06 | C08 | H081 | 27.4° | 55.0° |
| C02 | C06 | C08 | H082 | 90.4° | 65.0° |
| C06 | C02 | N01 | H1 | 59.9° | 60.0° |
| C06 | C02 | N01 | H011 | 179.9° | 64.0° |
| C02 | C06 | O07 | H071 | 52.5° | 60.0° |
| C08 | C06 | C02 | N01 | 51.7° | 55.0° |
| C06 | C08 | C09 | C10 | 41.5° | 89.7° |
| C06 | C08 | C09 | H081 | 121.1° | 120.0° |
| C06 | C08 | C09 | H082 | 121.1° | 120.0° |
| C06 | C08 | C09 | C17 | 139.8° | 90.0° |
| C08 | C06 | C02 | H021 | 69.1° | 64.9° |
| C06 | C08 | H081 | H082 | 116.5° | 120.0° |
| C08 | C06 | O07 | H071 | 171.1° | 60.0° |
| N01 | C02 | C06 | H061 | 169.9° | 175.0° |
| C02 | N01 | H1 | H011 | 120.0° | 124.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.9° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 179.3° | 180.0° |
| C11 | C10 | C09 | C17 | 0.6° | 0.3° |
| C10 | C11 | C12 | N13 | 179.1° | 180.0° |
| C10 | C11 | C12 | C16 | 0.4° | 0.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C09 | C08 | C17 | 178.7° | 179.7° |
| C10 | C09 | C17 | C16 | 1.0° | 0.5° |
| C10 | C09 | C08 | H081 | 79.6° | 150.3° |
| C10 | C09 | C08 | H082 | 162.6° | 30.3° |
| C09 | C10 | C11 | H111 | 179.8° | 180.0° |
| C10 | C09 | C17 | H171 | 178.9° | 179.7° |
| C11 | C12 | N13 | O14 | 7.8° | 180.0° |
| C11 | C12 | N13 | C16 | 179.6° | 180.0° |
| C11 | C12 | N13 | O15 | 173.2° | 0.0° |
| C11 | C12 | C16 | C17 | 0.0° | 0.2° |
| C12 | C11 | C10 | H101 | 179.8° | 180.0° |
| C11 | C12 | C16 | H161 | 179.9° | 180.0° |
| O14 | N13 | C12 | O15 | 179.0° | 180.0° |
| O14 | N13 | C12 | C16 | 171.8° | 0.0° |
| C08 | C09 | C17 | C16 | 179.8° | 179.8° |
| C09 | C08 | C06 | H061 | 30.2° | 55.0° |
| C09 | C08 | H081 | H082 | 116.5° | 120.0° |
| C08 | C09 | C10 | H101 | 0.7° | 0.1° |
| C08 | C09 | C17 | H171 | 0.2° | 0.0° |
| C09 | C17 | C16 | C12 | 0.8° | 0.4° |
| C09 | C17 | C16 | H171 | 180.0° | 179.8° |
| C17 | C09 | C08 | H081 | 99.1° | 30.0° |
| C17 | C09 | C08 | H082 | 18.6° | 150.0° |
| C17 | C09 | C10 | H101 | 179.5° | 179.8° |
| C09 | C17 | C16 | H161 | 179.2° | 179.7° |
| N13 | C12 | C16 | C17 | 179.6° | 179.8° |
| N13 | C12 | C11 | H111 | 0.9° | 0.0° |
| N13 | C12 | C16 | H161 | 0.4° | 0.1° |
| C16 | C12 | N13 | O15 | 7.3° | 180.0° |
| C12 | C16 | C17 | H161 | 180.0° | 179.9° |
| C16 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C16 | C17 | H171 | 179.2° | 179.8° |
| H021 | C02 | C06 | H061 | 49.1° | 55.0° |
| H021 | C02 | N01 | H1 | 60.2° | 180.0° |
| H021 | C02 | N01 | H011 | 59.8° | 56.0° |
| H061 | C06 | C08 | H081 | 90.9° | 65.0° |
| H061 | C06 | C08 | H082 | 151.3° | 175.0° |
| H061 | C06 | O07 | H071 | 67.4° | 180.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.0° |
| H161 | C16 | C17 | H171 | 0.8° | 0.1° |
