9XJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | NAJ | sing | 1.47Å | 1.49Å | |
| CAI | CAH | sing | 1.53Å | 1.55Å | |
| NAJ | CAK | sing | 1.47Å | 1.48Å | |
| CAK | CAL | sing | 1.53Å | 1.55Å | |
| CAH | CAG | sing | 1.53Å | 1.57Å | |
| CAG | CAL | sing | 1.53Å | 1.57Å | |
| CAG | CAF | sing | 1.53Å | 1.54Å | |
| OAO | CAN | sing | 1.36Å | 1.37Å | |
| OAO | CAP | sing | 1.36Å | 1.37Å | |
| NAA | C4 | sing | 1.38Å | 1.34Å | |
| CAN | C5 | sing | 1.46Å | 1.35Å | Aromatic |
| CAN | NAM | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| NAM | NAE | sing | 1.40Å | 1.25Å | Aromatic |
| C6 | NAE | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| NAE | CAF | sing | 1.47Å | 1.50Å | |
| C2 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| CAV | CAP | doub | 1.39Å | 1.40Å | Aromatic |
| CAV | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAQ | sing | 1.39Å | 1.41Å | Aromatic |
| CL | CAT | sing | 1.74Å | 1.72Å | |
| CAT | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| NAJ | H5 | sing | 1.01Å | 1.00Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| NAA | H15 | sing | 0.97Å | 1.00Å | |
| NAA | H16 | sing | 0.97Å | 1.00Å | |
| CAV | H17 | sing | 1.08Å | 1.08Å | |
| CAS | H18 | sing | 1.08Å | 1.08Å | |
| CAR | H19 | sing | 1.08Å | 1.08Å | |
| CAQ | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAJ | CAI | CAH | 112.1° | 109.6° |
| CAI | NAJ | CAK | 112.4° | 111.2° |
| NAJ | CAI | H3 | 108.8° | 109.4° |
| NAJ | CAI | H4 | 108.8° | 109.5° |
| CAI | NAJ | H5 | 108.7° | 111.1° |
| CAI | CAH | CAG | 109.6° | 109.2° |
| CAI | CAH | H1 | 109.4° | 109.5° |
| CAI | CAH | H2 | 109.4° | 109.5° |
| CAH | CAI | H3 | 108.8° | 109.5° |
| CAH | CAI | H4 | 108.8° | 109.5° |
| NAJ | CAK | CAL | 111.3° | 109.6° |
| CAK | NAJ | H5 | 108.8° | 111.0° |
| NAJ | CAK | H7 | 109.0° | 109.5° |
| NAJ | CAK | H8 | 109.0° | 109.5° |
| CAK | CAL | CAG | 108.5° | 109.2° |
| CAL | CAK | H7 | 109.0° | 109.5° |
| CAL | CAK | H8 | 109.0° | 109.4° |
| CAK | CAL | H9 | 109.7° | 109.5° |
| CAK | CAL | H10 | 109.7° | 109.5° |
| CAH | CAG | CAL | 109.8° | 109.2° |
| CAH | CAG | CAF | 111.9° | 109.5° |
| CAG | CAH | H1 | 109.5° | 109.5° |
| CAG | CAH | H2 | 109.4° | 109.5° |
| CAH | CAG | H11 | 108.3° | 109.5° |
| CAL | CAG | CAF | 109.8° | 109.5° |
| CAG | CAL | H9 | 109.7° | 109.5° |
| CAG | CAL | H10 | 109.7° | 109.6° |
| CAL | CAG | H11 | 108.3° | 109.6° |
| CAG | CAF | NAE | 112.4° | 109.5° |
| CAF | CAG | H11 | 108.7° | 109.5° |
| CAG | CAF | H12 | 108.7° | 109.4° |
| CAG | CAF | H13 | 108.7° | 109.5° |
| CAN | OAO | CAP | 117.1° | 118.0° |
| OAO | CAN | C5 | 132.6° | 126.3° |
| OAO | CAN | NAM | 119.2° | 126.2° |
| OAO | CAP | CAV | 117.9° | 120.0° |
| OAO | CAP | CAQ | 123.0° | 120.0° |
| NAA | C4 | C5 | 118.5° | 120.9° |
| NAA | C4 | N3 | 119.5° | 120.9° |
| C4 | NAA | H15 | 109.5° | 120.0° |
| C4 | NAA | H16 | 109.4° | 120.0° |
| C5 | CAN | NAM | 108.2° | 107.5° |
| CAN | C5 | C4 | 136.0° | 135.0° |
| CAN | C5 | C6 | 104.6° | 106.4° |
| CAN | NAM | NAE | 109.9° | 109.9° |
| C5 | C4 | N3 | 122.0° | 118.3° |
| C4 | C5 | C6 | 119.4° | 118.6° |
| C4 | N3 | C2 | 118.7° | 121.2° |
| C5 | C6 | NAE | 108.1° | 106.8° |
| C5 | C6 | N1 | 121.1° | 118.6° |
| N3 | C2 | N1 | 118.6° | 122.7° |
| N3 | C2 | H14 | 120.7° | 118.7° |
| NAM | NAE | C6 | 109.1° | 109.3° |
| NAM | NAE | CAF | 123.2° | 125.3° |
| NAE | C6 | N1 | 130.7° | 134.6° |
| C6 | NAE | CAF | 127.6° | 125.4° |
| C6 | N1 | C2 | 120.0° | 120.7° |
| NAE | CAF | H12 | 108.7° | 109.5° |
| NAE | CAF | H13 | 108.7° | 109.5° |
| N1 | C2 | H14 | 120.7° | 118.7° |
| CAP | CAV | CAT | 120.6° | 119.9° |
| CAV | CAP | CAQ | 119.0° | 119.9° |
| CAP | CAV | H17 | 119.7° | 120.1° |
| CAV | CAT | CL | 119.5° | 120.0° |
| CAV | CAT | CAS | 120.4° | 120.0° |
| CAT | CAV | H17 | 119.7° | 120.0° |
| CAP | CAQ | CAR | 120.7° | 120.0° |
| CAP | CAQ | H20 | 119.7° | 120.0° |
| CL | CAT | CAS | 120.1° | 120.0° |
| CAT | CAS | CAR | 119.8° | 120.1° |
| CAT | CAS | H18 | 120.1° | 119.9° |
| CAQ | CAR | CAS | 119.6° | 120.1° |
| CAQ | CAR | H19 | 120.2° | 120.0° |
| CAR | CAQ | H20 | 119.7° | 120.0° |
| CAR | CAS | H18 | 120.1° | 120.0° |
| CAS | CAR | H19 | 120.2° | 119.9° |
| H1 | CAH | H2 | 109.5° | 109.5° |
| H3 | CAI | H4 | 109.4° | 109.4° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H9 | CAL | H10 | 109.5° | 109.6° |
| H12 | CAF | H13 | 109.5° | 109.5° |
| H15 | NAA | H16 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAJ | CAI | CAH | H3 | 120.4° | 120.0° |
| NAJ | CAI | CAH | H4 | 120.4° | 120.0° |
| CAI | NAJ | CAK | H5 | 120.4° | 124.1° |
| CAI | NAJ | CAK | CAL | 58.4° | 61.8° |
| NAJ | CAI | CAH | CAG | 54.6° | 59.2° |
| NAJ | CAI | CAH | H1 | 65.4° | 60.7° |
| NAJ | CAI | CAH | H2 | 174.6° | 179.2° |
| NAJ | CAI | H3 | H4 | 118.8° | 119.9° |
| CAI | NAJ | CAK | H7 | 61.9° | 58.3° |
| CAI | NAJ | CAK | H8 | 178.6° | 178.3° |
| CAH | CAI | NAJ | CAK | 56.2° | 61.7° |
| CAI | CAH | CAG | H1 | 120.0° | 119.9° |
| CAI | CAH | CAG | H2 | 120.0° | 120.0° |
| CAI | CAH | CAG | CAL | 56.1° | 57.7° |
| CAI | CAH | CAG | CAF | 178.2° | 177.6° |
| CAI | CAH | H1 | H2 | 119.9° | 120.1° |
| CAH | CAI | H3 | H4 | 118.8° | 120.0° |
| CAH | CAI | NAJ | H5 | 176.7° | 174.2° |
| CAI | CAH | CAG | H11 | 62.0° | 62.3° |
| NAJ | CAK | CAL | H7 | 120.3° | 120.1° |
| NAJ | CAK | CAL | H8 | 120.3° | 120.0° |
| NAJ | CAK | CAL | CAG | 59.0° | 59.2° |
| CAK | NAJ | CAI | H3 | 176.6° | 58.3° |
| CAK | NAJ | CAI | H4 | 64.2° | 178.2° |
| NAJ | CAK | H7 | H8 | 119.2° | 120.0° |
| NAJ | CAK | CAL | H9 | 178.8° | 179.1° |
| NAJ | CAK | CAL | H10 | 60.9° | 60.8° |
| CAK | CAL | CAG | CAH | 58.0° | 57.7° |
| CAK | CAL | CAG | H9 | 119.8° | 119.8° |
| CAK | CAL | CAG | H10 | 119.8° | 120.0° |
| CAK | CAL | CAG | CAF | 178.6° | 177.6° |
| CAL | CAK | NAJ | H5 | 178.8° | 174.1° |
| CAL | CAK | H7 | H8 | 119.1° | 119.9° |
| CAK | CAL | H9 | H10 | 120.4° | 120.1° |
| CAK | CAL | CAG | H11 | 60.1° | 62.2° |
| CAH | CAG | CAL | CAF | 123.4° | 119.9° |
| CAH | CAG | CAL | H11 | 118.1° | 120.0° |
| CAH | CAG | CAF | H11 | 119.6° | 120.1° |
| CAH | CAG | CAF | NAE | 60.1° | 175.0° |
| CAG | CAH | H1 | H2 | 120.0° | 120.2° |
| CAG | CAH | CAI | H3 | 175.1° | 60.8° |
| CAG | CAH | CAI | H4 | 65.8° | 179.2° |
| CAH | CAG | CAL | H9 | 177.8° | 177.6° |
| CAH | CAG | CAL | H10 | 61.8° | 62.3° |
| CAH | CAG | CAF | H12 | 179.5° | 65.0° |
| CAH | CAG | CAF | H13 | 60.3° | 55.0° |
| CAL | CAG | CAF | H11 | 118.3° | 120.2° |
| CAL | CAG | CAF | NAE | 177.8° | 65.4° |
| CAL | CAG | CAH | H1 | 63.9° | 62.2° |
| CAL | CAG | CAH | H2 | 176.1° | 177.7° |
| CAG | CAL | CAK | H7 | 61.3° | 60.8° |
| CAG | CAL | CAK | H8 | 179.2° | 179.2° |
| CAG | CAL | H9 | H10 | 120.5° | 120.2° |
| CAL | CAG | CAF | H12 | 57.3° | 54.6° |
| CAL | CAG | CAF | H13 | 61.8° | 174.7° |
| CAG | CAF | NAE | NAM | 105.2° | 90.1° |
| CAG | CAF | NAE | C6 | 76.5° | 90.3° |
| CAG | CAF | NAE | H12 | 120.4° | 120.0° |
| CAG | CAF | NAE | H13 | 120.4° | 120.0° |
| CAF | CAG | CAH | H1 | 58.2° | 57.7° |
| CAF | CAG | CAH | H2 | 61.8° | 62.5° |
| CAF | CAG | CAL | H9 | 58.7° | 62.6° |
| CAF | CAG | CAL | H10 | 61.6° | 57.6° |
| CAG | CAF | H12 | H13 | 118.7° | 120.0° |
| OAO | CAN | C5 | NAM | 178.9° | 179.8° |
| OAO | CAN | C5 | C4 | 1.6° | 0.0° |
| OAO | CAN | C5 | C6 | 177.2° | 179.8° |
| OAO | CAN | NAM | NAE | 177.0° | 180.0° |
| CAN | OAO | CAP | CAV | 162.8° | 173.9° |
| CAN | OAO | CAP | CAQ | 22.8° | 6.4° |
| CAP | OAO | CAN | C5 | 91.8° | 175.8° |
| CAP | OAO | CAN | NAM | 89.3° | 4.4° |
| OAO | CAP | CAV | CAQ | 174.6° | 179.7° |
| OAO | CAP | CAV | CAT | 175.3° | 180.0° |
| OAO | CAP | CAQ | CAR | 176.6° | 179.8° |
| OAO | CAP | CAV | H17 | 4.7° | 0.1° |
| OAO | CAP | CAQ | H20 | 3.4° | 0.1° |
| NAA | C4 | C5 | CAN | 0.6° | 0.2° |
| NAA | C4 | C5 | N3 | 179.6° | 180.0° |
| NAA | C4 | C5 | C6 | 179.2° | 180.0° |
| NAA | C4 | N3 | C2 | 179.0° | 180.0° |
| C4 | NAA | H15 | H16 | 120.0° | 180.0° |
| CAN | C5 | C4 | C6 | 178.6° | 179.8° |
| CAN | C5 | C4 | N3 | 179.0° | 179.8° |
| C5 | CAN | NAM | NAE | 2.1° | 0.2° |
| CAN | C5 | C6 | NAE | 0.9° | 0.2° |
| CAN | C5 | C6 | N1 | 178.4° | 179.8° |
| NAM | CAN | C5 | C4 | 179.5° | 179.8° |
| NAM | CAN | C5 | C6 | 1.7° | 0.0° |
| CAN | NAM | NAE | C6 | 1.5° | 0.3° |
| CAN | NAM | NAE | CAF | 179.9° | 180.0° |
| C5 | C4 | N3 | C2 | 1.4° | 0.0° |
| C4 | C5 | C6 | NAE | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 2.6° | 0.0° |
| C5 | C4 | NAA | H15 | 179.6° | 0.0° |
| C5 | C4 | NAA | H16 | 60.4° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | N3 | C2 | N1 | 1.0° | 0.0° |
| C4 | N3 | C2 | H14 | 179.0° | 180.0° |
| N3 | C4 | NAA | H15 | 0.0° | 180.0° |
| N3 | C4 | NAA | H16 | 120.0° | 0.0° |
| C5 | C6 | NAE | NAM | 0.4° | 0.3° |
| C5 | C6 | NAE | N1 | 177.2° | 180.0° |
| C5 | C6 | NAE | CAF | 178.9° | 180.0° |
| C5 | C6 | N1 | C2 | 3.0° | 0.0° |
| N3 | C2 | N1 | C6 | 1.1° | 0.0° |
| N3 | C2 | N1 | H14 | 180.0° | 179.9° |
| NAM | NAE | C6 | CAF | 178.6° | 179.7° |
| NAM | NAE | C6 | N1 | 176.8° | 179.7° |
| NAM | NAE | CAF | H12 | 134.4° | 29.9° |
| NAM | NAE | CAF | H13 | 15.3° | 149.9° |
| NAE | C6 | N1 | C2 | 179.9° | 180.0° |
| C6 | NAE | CAF | H12 | 44.0° | 149.7° |
| C6 | NAE | CAF | H13 | 163.1° | 29.7° |
| N1 | C6 | NAE | CAF | 1.7° | 0.0° |
| C6 | N1 | C2 | H14 | 178.9° | 180.0° |
| NAE | CAF | CAG | H11 | 59.5° | 54.8° |
| NAE | CAF | H12 | H13 | 118.6° | 120.0° |
| CAP | CAV | CAT | H17 | 180.0° | 179.9° |
| CAP | CAV | CAT | CL | 178.6° | 180.0° |
| CAP | CAV | CAT | CAS | 0.6° | 0.0° |
| CAV | CAP | CAQ | CAR | 2.2° | 0.6° |
| CAV | CAP | CAQ | H20 | 177.8° | 179.8° |
| CAT | CAV | CAP | CAQ | 0.7° | 0.3° |
| CAV | CAT | CL | CAS | 178.0° | 180.0° |
| CAV | CAT | CAS | CAR | 0.4° | 0.0° |
| CAV | CAT | CAS | H18 | 179.6° | 180.0° |
| CAP | CAQ | CAR | H20 | 180.0° | 179.7° |
| CAP | CAQ | CAR | CAS | 2.4° | 0.5° |
| CAQ | CAP | CAV | H17 | 179.3° | 179.8° |
| CAP | CAQ | CAR | H19 | 177.5° | 179.8° |
| CL | CAT | CAS | CAR | 178.4° | 180.0° |
| CL | CAT | CAV | H17 | 1.4° | 0.0° |
| CL | CAT | CAS | H18 | 1.6° | 0.0° |
| CAT | CAS | CAR | CAQ | 1.1° | 0.2° |
| CAT | CAS | CAR | H18 | 180.0° | 180.0° |
| CAS | CAT | CAV | H17 | 179.4° | 180.0° |
| CAT | CAS | CAR | H19 | 178.9° | 180.0° |
| CAQ | CAR | CAS | H19 | 180.0° | 179.7° |
| CAQ | CAR | CAS | H18 | 178.9° | 179.8° |
| CAS | CAR | CAQ | H20 | 177.6° | 179.8° |
| H1 | CAH | CAI | H3 | 55.0° | 179.3° |
| H1 | CAH | CAI | H4 | 174.2° | 59.3° |
| H1 | CAH | CAG | H11 | 178.0° | 177.8° |
| H2 | CAH | CAI | H3 | 64.9° | 59.1° |
| H2 | CAH | CAI | H4 | 54.2° | 60.8° |
| H2 | CAH | CAG | H11 | 58.0° | 57.7° |
| H3 | CAI | NAJ | H5 | 62.9° | 65.8° |
| H4 | CAI | NAJ | H5 | 56.3° | 54.1° |
| H5 | NAJ | CAK | H7 | 58.6° | 65.8° |
| H5 | NAJ | CAK | H8 | 60.9° | 54.1° |
| H7 | CAK | CAL | H9 | 58.5° | 59.0° |
| H7 | CAK | CAL | H10 | 178.8° | 179.2° |
| H8 | CAK | CAL | H9 | 60.9° | 60.9° |
| H8 | CAK | CAL | H10 | 59.4° | 59.2° |
| H9 | CAL | CAG | H11 | 59.8° | 57.6° |
| H10 | CAL | CAG | H11 | 179.9° | 177.8° |
| H11 | CAG | CAF | H12 | 61.0° | 174.9° |
| H11 | CAG | CAF | H13 | 179.9° | 65.1° |
| H18 | CAS | CAR | H19 | 1.1° | 0.0° |
| H19 | CAR | CAQ | H20 | 2.4° | 0.1° |
