7KO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL6 | C6 | sing | 1.74Å | 1.70Å | |
| CAL | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAJ | sing | 1.39Å | 1.41Å | Aromatic |
| CAQ | NAP | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.51Å | 1.52Å | |
| CAJ | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| NAP | CAO | sing | 1.32Å | 1.36Å | Aromatic |
| CAI | NAH | sing | 1.46Å | 1.47Å | |
| C4 | NAH | sing | 1.39Å | 1.39Å | |
| C4 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.39Å | Aromatic |
| C2 | NAA | sing | 1.38Å | 1.37Å | |
| NAH | CAN | sing | 1.46Å | 1.45Å | |
| CAN | CAS | sing | 1.51Å | 1.48Å | |
| CAT | CAS | doub | 1.39Å | 1.41Å | Aromatic |
| CAT | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.41Å | Aromatic |
| CAR | NAU | doub | 1.32Å | 1.35Å | Aromatic |
| CAV | NAU | sing | 1.32Å | 1.37Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å | |
| CAL | H3 | sing | 1.08Å | 1.08Å | |
| CAQ | H4 | sing | 1.08Å | 1.08Å | |
| CAO | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| NAA | H8 | sing | 0.97Å | 1.00Å | |
| NAA | H9 | sing | 0.97Å | 1.00Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAT | H12 | sing | 1.08Å | 1.08Å | |
| CAW | H13 | sing | 1.08Å | 1.08Å | |
| CAV | H14 | sing | 1.08Å | 1.08Å | |
| CAR | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL6 | C6 | C5 | 118.9° | 120.4° |
| CL6 | C6 | N1 | 113.8° | 120.4° |
| CAK | CAL | CAQ | 118.8° | 119.2° |
| CAL | CAK | CAJ | 120.4° | 118.4° |
| CAL | CAK | H2 | 119.7° | 120.7° |
| CAK | CAL | H3 | 120.6° | 120.4° |
| CAL | CAQ | NAP | 122.0° | 120.8° |
| CAQ | CAL | H3 | 120.6° | 120.4° |
| CAL | CAQ | H4 | 119.0° | 119.7° |
| CAK | CAJ | CAI | 119.4° | 120.4° |
| CAK | CAJ | CAO | 116.4° | 119.2° |
| CAJ | CAK | H2 | 119.8° | 120.8° |
| CAQ | NAP | CAO | 117.7° | 121.7° |
| NAP | CAQ | H4 | 119.0° | 119.6° |
| C5 | C6 | N1 | 127.3° | 119.3° |
| C6 | C5 | C4 | 116.0° | 118.5° |
| C6 | C5 | H1 | 122.0° | 120.8° |
| C6 | N1 | C2 | 112.8° | 120.9° |
| C5 | C4 | NAH | 121.7° | 120.5° |
| C5 | C4 | N3 | 121.3° | 119.0° |
| C4 | C5 | H1 | 122.0° | 120.7° |
| N1 | C2 | N3 | 125.8° | 121.6° |
| N1 | C2 | NAA | 116.7° | 119.2° |
| CAI | CAJ | CAO | 124.2° | 120.4° |
| CAJ | CAI | NAH | 118.3° | 109.4° |
| CAJ | CAI | H6 | 107.2° | 109.4° |
| CAJ | CAI | H7 | 107.2° | 109.5° |
| CAJ | CAO | NAP | 124.6° | 120.8° |
| CAJ | CAO | H5 | 117.7° | 119.7° |
| NAP | CAO | H5 | 117.7° | 119.5° |
| CAI | NAH | C4 | 121.8° | 120.0° |
| CAI | NAH | CAN | 119.7° | 120.0° |
| NAH | CAI | H6 | 107.2° | 109.5° |
| NAH | CAI | H7 | 107.2° | 109.5° |
| NAH | C4 | N3 | 117.0° | 120.5° |
| C4 | NAH | CAN | 118.5° | 120.0° |
| C4 | N3 | C2 | 116.8° | 120.7° |
| N3 | C2 | NAA | 117.5° | 119.2° |
| C2 | NAA | H8 | 109.5° | 120.0° |
| C2 | NAA | H9 | 109.5° | 120.0° |
| NAH | CAN | CAS | 117.6° | 109.5° |
| NAH | CAN | H10 | 107.4° | 109.5° |
| NAH | CAN | H11 | 107.4° | 109.5° |
| CAN | CAS | CAT | 118.5° | 120.4° |
| CAN | CAS | CAR | 124.1° | 120.5° |
| CAS | CAN | H10 | 107.4° | 109.4° |
| CAS | CAN | H11 | 107.4° | 109.5° |
| CAS | CAT | CAW | 120.2° | 118.4° |
| CAT | CAS | CAR | 117.3° | 119.1° |
| CAS | CAT | H12 | 119.9° | 120.7° |
| CAT | CAW | CAV | 118.8° | 119.2° |
| CAW | CAT | H12 | 119.9° | 120.8° |
| CAT | CAW | H13 | 120.6° | 120.4° |
| CAS | CAR | NAU | 123.9° | 120.8° |
| CAS | CAR | H15 | 118.1° | 119.6° |
| CAW | CAV | NAU | 122.1° | 120.8° |
| CAV | CAW | H13 | 120.6° | 120.4° |
| CAW | CAV | H14 | 119.0° | 119.6° |
| CAR | NAU | CAV | 117.8° | 121.6° |
| NAU | CAR | H15 | 118.1° | 119.6° |
| NAU | CAV | H14 | 119.0° | 119.6° |
| H6 | CAI | H7 | 109.5° | 109.5° |
| H8 | NAA | H9 | 109.4° | 120.0° |
| H10 | CAN | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL6 | C6 | C5 | N1 | 179.6° | 180.0° |
| CL6 | C6 | C5 | C4 | 179.4° | 180.0° |
| CL6 | C6 | N1 | C2 | 179.7° | 180.0° |
| CL6 | C6 | C5 | H1 | 0.6° | 0.3° |
| CAK | CAL | CAQ | H3 | 180.0° | 179.9° |
| CAL | CAK | CAJ | H2 | 180.0° | 179.8° |
| CAK | CAL | CAQ | NAP | 0.5° | 0.1° |
| CAL | CAK | CAJ | CAI | 179.7° | 179.8° |
| CAL | CAK | CAJ | CAO | 0.7° | 0.1° |
| CAK | CAL | CAQ | H4 | 179.5° | 179.9° |
| CAQ | CAL | CAK | CAJ | 1.0° | 0.1° |
| CAL | CAQ | NAP | H4 | 180.0° | 180.0° |
| CAL | CAQ | NAP | CAO | 0.2° | 0.1° |
| CAQ | CAL | CAK | H2 | 179.0° | 179.7° |
| CAK | CAJ | CAI | CAO | 179.5° | 179.7° |
| CAK | CAJ | CAO | NAP | 0.0° | 0.1° |
| CAK | CAJ | CAI | NAH | 116.8° | 90.0° |
| CAJ | CAK | CAL | H3 | 179.1° | 180.0° |
| CAK | CAJ | CAO | H5 | 180.0° | 179.9° |
| CAK | CAJ | CAI | H6 | 4.4° | 150.0° |
| CAK | CAJ | CAI | H7 | 121.9° | 30.0° |
| CAQ | NAP | CAO | CAJ | 0.4° | 0.1° |
| NAP | CAQ | CAL | H3 | 179.5° | 180.0° |
| CAQ | NAP | CAO | H5 | 179.6° | 179.9° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | NAH | 179.9° | 179.7° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | NAA | 179.9° | 180.0° |
| N1 | C6 | C5 | H1 | 179.8° | 179.7° |
| C5 | C4 | NAH | CAI | 11.7° | 5.0° |
| C5 | C4 | NAH | N3 | 179.9° | 179.7° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C5 | C4 | NAH | CAN | 168.0° | 175.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| N1 | C2 | N3 | NAA | 179.6° | 180.0° |
| N1 | C2 | NAA | H8 | 0.0° | 0.1° |
| N1 | C2 | NAA | H9 | 120.0° | 180.0° |
| CAI | CAJ | CAO | NAP | 179.5° | 179.8° |
| CAJ | CAI | NAH | H6 | 121.3° | 120.0° |
| CAJ | CAI | NAH | H7 | 121.2° | 120.0° |
| CAJ | CAI | NAH | C4 | 88.3° | 90.0° |
| CAJ | CAI | NAH | CAN | 92.0° | 90.0° |
| CAI | CAJ | CAK | H2 | 0.3° | 0.1° |
| CAI | CAJ | CAO | H5 | 0.4° | 0.4° |
| CAJ | CAI | H6 | H7 | 116.0° | 120.0° |
| CAJ | CAO | NAP | H5 | 180.0° | 179.8° |
| CAO | CAJ | CAI | NAH | 62.7° | 90.3° |
| CAO | CAJ | CAK | H2 | 179.3° | 179.7° |
| CAO | CAJ | CAI | H6 | 176.1° | 29.7° |
| CAO | CAJ | CAI | H7 | 58.6° | 149.7° |
| CAO | NAP | CAQ | H4 | 179.8° | 179.9° |
| CAI | NAH | C4 | CAN | 179.7° | 180.0° |
| CAI | NAH | C4 | N3 | 168.3° | 175.3° |
| CAI | NAH | CAN | CAS | 108.2° | 90.0° |
| NAH | CAI | H6 | H7 | 116.0° | 120.0° |
| CAI | NAH | CAN | H10 | 12.9° | 30.0° |
| CAI | NAH | CAN | H11 | 130.6° | 150.0° |
| NAH | C4 | N3 | C2 | 179.8° | 179.7° |
| C4 | NAH | CAN | CAS | 71.5° | 90.0° |
| NAH | C4 | C5 | H1 | 0.1° | 0.0° |
| C4 | NAH | CAI | H6 | 33.0° | 30.0° |
| C4 | NAH | CAI | H7 | 150.5° | 150.1° |
| C4 | NAH | CAN | H10 | 167.4° | 150.0° |
| C4 | NAH | CAN | H11 | 49.6° | 30.0° |
| C4 | N3 | C2 | NAA | 179.9° | 180.0° |
| N3 | C4 | NAH | CAN | 12.0° | 4.7° |
| N3 | C4 | C5 | H1 | 179.8° | 179.7° |
| N3 | C2 | NAA | H8 | 179.6° | 180.0° |
| N3 | C2 | NAA | H9 | 59.6° | 0.0° |
| C2 | NAA | H8 | H9 | 120.0° | 179.9° |
| NAH | CAN | CAS | H10 | 121.1° | 120.0° |
| NAH | CAN | CAS | H11 | 121.1° | 120.0° |
| NAH | CAN | CAS | CAT | 56.1° | 89.8° |
| NAH | CAN | CAS | CAR | 122.4° | 90.0° |
| CAN | NAH | CAI | H6 | 146.7° | 150.1° |
| CAN | NAH | CAI | H7 | 29.2° | 30.0° |
| NAH | CAN | H10 | H11 | 116.3° | 120.0° |
| CAN | CAS | CAT | CAR | 178.6° | 179.8° |
| CAN | CAS | CAT | CAW | 179.9° | 180.0° |
| CAN | CAS | CAR | NAU | 179.3° | 179.7° |
| CAS | CAN | H10 | H11 | 116.3° | 120.0° |
| CAN | CAS | CAT | H12 | 0.1° | 0.0° |
| CAN | CAS | CAR | H15 | 0.6° | 0.0° |
| CAS | CAT | CAW | H12 | 180.0° | 180.0° |
| CAS | CAT | CAW | CAV | 1.4° | 0.1° |
| CAT | CAS | CAR | NAU | 0.9° | 0.6° |
| CAT | CAS | CAN | H10 | 65.0° | 150.3° |
| CAT | CAS | CAN | H11 | 177.2° | 30.3° |
| CAS | CAT | CAW | H13 | 178.6° | 180.0° |
| CAT | CAS | CAR | H15 | 179.1° | 179.8° |
| CAW | CAT | CAS | CAR | 1.3° | 0.2° |
| CAT | CAW | CAV | H13 | 180.0° | 179.9° |
| CAT | CAW | CAV | NAU | 0.9° | 0.0° |
| CAT | CAW | CAV | H14 | 179.1° | 179.9° |
| CAS | CAR | NAU | H15 | 180.0° | 179.7° |
| CAS | CAR | NAU | CAV | 0.4° | 0.6° |
| CAR | CAS | CAN | H10 | 116.5° | 30.0° |
| CAR | CAS | CAN | H11 | 1.2° | 150.0° |
| CAR | CAS | CAT | H12 | 178.7° | 179.7° |
| CAW | CAV | NAU | CAR | 0.4° | 0.3° |
| CAW | CAV | NAU | H14 | 180.0° | 179.9° |
| CAV | CAW | CAT | H12 | 178.7° | 180.0° |
| CAR | NAU | CAV | H14 | 179.6° | 179.7° |
| NAU | CAV | CAW | H13 | 179.1° | 179.9° |
| CAV | NAU | CAR | H15 | 179.6° | 179.7° |
| H2 | CAK | CAL | H3 | 0.9° | 0.1° |
| H3 | CAL | CAQ | H4 | 0.5° | 0.1° |
| H12 | CAT | CAW | H13 | 1.3° | 0.1° |
| H13 | CAW | CAV | H14 | 0.9° | 0.0° |
