OPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAO | CAI | doub | 1.31Å | 1.34Å | Aromatic |
| NAO | CAT | sing | 1.34Å | 1.33Å | Aromatic |
| CAI | NAM | sing | 1.35Å | 1.34Å | Aromatic |
| CAL | CAK | sing | 1.53Å | 1.54Å | |
| CAL | NAY | sing | 1.47Å | 1.51Å | |
| CAT | CAK | sing | 1.51Å | 1.54Å | |
| CAT | CAJ | doub | 1.35Å | 1.33Å | Aromatic |
| NAM | CAJ | sing | 1.37Å | 1.33Å | Aromatic |
| O | C | doub | 1.21Å | 1.23Å | |
| OAD | CAS | sing | 1.36Å | 1.34Å | |
| NAY | C | sing | 1.35Å | 1.33Å | |
| NAY | OG1 | sing | 1.41Å | 1.56Å | |
| OAE | CAU | sing | 1.36Å | 1.37Å | |
| C | CA | sing | 1.52Å | 1.39Å | |
| CAS | CAU | doub | 1.39Å | 1.38Å | Aromatic |
| CAS | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | CAV | sing | 1.40Å | 1.41Å | Aromatic |
| OG1 | CB | sing | 1.44Å | 1.44Å | |
| N | CA | sing | 1.46Å | 1.48Å | |
| N | CAQ | sing | 1.35Å | 1.34Å | |
| CA | CB | sing | 1.55Å | 1.54Å | |
| CAG | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAV | CAQ | sing | 1.48Å | 1.40Å | |
| CAV | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAQ | OAB | doub | 1.22Å | 1.23Å | |
| CB | CG2 | sing | 1.53Å | 1.53Å | |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| NAM | H2 | sing | 0.97Å | 1.00Å | |
| CAI | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CB | H9 | sing | 1.09Å | 1.10Å | |
| CG2 | H10 | sing | 1.09Å | 1.10Å | |
| CG2 | H11 | sing | 1.09Å | 1.10Å | |
| CG2 | H12 | sing | 1.09Å | 1.10Å | |
| CA | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAF | H16 | sing | 1.08Å | 1.08Å | |
| CAG | H17 | sing | 1.08Å | 1.08Å | |
| OAD | H18 | sing | 0.97Å | 0.95Å | |
| OAE | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | NAO | CAT | 106.9° | 109.3° |
| NAO | CAI | NAM | 108.3° | 108.7° |
| NAO | CAI | H3 | 125.9° | 125.6° |
| NAO | CAT | CAK | 125.2° | 126.0° |
| NAO | CAT | CAJ | 109.7° | 108.1° |
| CAI | NAM | CAJ | 108.2° | 107.2° |
| CAI | NAM | H2 | 125.9° | 126.3° |
| NAM | CAI | H3 | 125.8° | 125.7° |
| CAK | CAL | NAY | 112.4° | 109.4° |
| CAL | CAK | CAT | 110.6° | 109.5° |
| CAL | CAK | H5 | 109.2° | 109.5° |
| CAL | CAK | H6 | 109.2° | 109.5° |
| CAK | CAL | H7 | 108.7° | 109.5° |
| CAK | CAL | H8 | 108.7° | 109.5° |
| CAL | NAY | C | 125.4° | 124.2° |
| CAL | NAY | OG1 | 126.7° | 124.2° |
| NAY | CAL | H7 | 108.7° | 109.5° |
| NAY | CAL | H8 | 108.7° | 109.5° |
| CAK | CAT | CAJ | 125.2° | 126.0° |
| CAT | CAK | H5 | 109.2° | 109.5° |
| CAT | CAK | H6 | 109.2° | 109.5° |
| CAT | CAJ | NAM | 107.0° | 106.8° |
| CAT | CAJ | H1 | 126.5° | 126.6° |
| NAM | CAJ | H1 | 126.5° | 126.6° |
| CAJ | NAM | H2 | 125.9° | 126.4° |
| O | C | NAY | 124.3° | 126.2° |
| O | C | CA | 123.2° | 126.3° |
| OAD | CAS | CAU | 114.8° | 120.0° |
| OAD | CAS | CAG | 123.8° | 120.0° |
| CAS | OAD | H18 | 109.5° | 114.0° |
| C | NAY | OG1 | 107.9° | 111.7° |
| NAY | C | CA | 112.4° | 107.5° |
| NAY | OG1 | CB | 104.2° | 107.9° |
| OAE | CAU | CAS | 116.3° | 120.1° |
| OAE | CAU | CAV | 122.9° | 120.2° |
| CAU | OAE | H19 | 109.5° | 114.0° |
| C | CA | N | 108.9° | 110.7° |
| C | CA | CB | 106.4° | 102.9° |
| C | CA | H13 | 111.4° | 110.7° |
| CAU | CAS | CAG | 121.3° | 120.0° |
| CAS | CAU | CAV | 120.8° | 119.7° |
| CAS | CAG | CAF | 118.9° | 120.3° |
| CAS | CAG | H17 | 120.6° | 119.8° |
| CAU | CAV | CAQ | 126.1° | 120.2° |
| CAU | CAV | CAH | 117.9° | 119.7° |
| OG1 | CB | CA | 104.3° | 102.5° |
| OG1 | CB | CG2 | 110.8° | 110.8° |
| OG1 | CB | H9 | 111.0° | 110.8° |
| CA | N | CAQ | 119.9° | 120.0° |
| N | CA | CB | 110.9° | 110.6° |
| N | CA | H13 | 110.0° | 110.8° |
| CA | N | H14 | 120.1° | 120.0° |
| N | CAQ | CAV | 118.8° | 120.0° |
| N | CAQ | OAB | 121.5° | 120.0° |
| CAQ | N | H14 | 120.1° | 120.0° |
| CA | CB | CG2 | 111.4° | 110.9° |
| CA | CB | H9 | 109.6° | 110.9° |
| CB | CA | H13 | 109.3° | 110.9° |
| CAG | CAF | CAH | 119.9° | 120.4° |
| CAG | CAF | H16 | 120.1° | 119.8° |
| CAF | CAG | H17 | 120.5° | 119.9° |
| CAQ | CAV | CAH | 116.0° | 120.2° |
| CAV | CAQ | OAB | 119.0° | 120.0° |
| CAV | CAH | CAF | 121.1° | 120.0° |
| CAV | CAH | H15 | 119.4° | 120.0° |
| CG2 | CB | H9 | 109.6° | 110.7° |
| CB | CG2 | H10 | 109.5° | 109.5° |
| CB | CG2 | H11 | 109.5° | 109.5° |
| CB | CG2 | H12 | 109.5° | 109.5° |
| CAF | CAH | H15 | 119.4° | 120.1° |
| CAH | CAF | H16 | 120.0° | 119.8° |
| H5 | CAK | H6 | 109.5° | 109.4° |
| H7 | CAL | H8 | 109.5° | 109.5° |
| H10 | CG2 | H11 | 109.4° | 109.5° |
| H10 | CG2 | H12 | 109.5° | 109.5° |
| H11 | CG2 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAO | CAI | NAM | H3 | 180.0° | 179.9° |
| CAI | NAO | CAT | CAK | 179.7° | 180.0° |
| CAI | NAO | CAT | CAJ | 0.3° | 0.4° |
| NAO | CAI | NAM | CAJ | 0.1° | 0.0° |
| NAO | CAI | NAM | H2 | 180.0° | 180.0° |
| CAT | NAO | CAI | NAM | 0.1° | 0.3° |
| NAO | CAT | CAK | CAL | 94.8° | 55.0° |
| NAO | CAT | CAK | CAJ | 179.3° | 179.6° |
| NAO | CAT | CAJ | NAM | 0.3° | 0.3° |
| NAO | CAT | CAJ | H1 | 179.7° | 179.9° |
| CAT | NAO | CAI | H3 | 179.9° | 179.8° |
| NAO | CAT | CAK | H5 | 145.0° | 65.0° |
| NAO | CAT | CAK | H6 | 25.4° | 175.1° |
| CAI | NAM | CAJ | CAT | 0.2° | 0.2° |
| CAI | NAM | CAJ | H2 | 180.0° | 179.9° |
| CAI | NAM | CAJ | H1 | 179.8° | 179.9° |
| CAK | CAL | NAY | H7 | 120.4° | 120.0° |
| CAK | CAL | NAY | H8 | 120.4° | 120.0° |
| CAL | CAK | CAT | H5 | 120.2° | 120.0° |
| CAL | CAK | CAT | H6 | 120.2° | 120.0° |
| CAL | CAK | CAT | CAJ | 85.9° | 124.5° |
| CAK | CAL | NAY | C | 79.4° | 75.0° |
| CAK | CAL | NAY | OG1 | 100.8° | 105.3° |
| CAL | CAK | H5 | H6 | 119.5° | 120.1° |
| CAK | CAL | H7 | H8 | 118.7° | 120.0° |
| NAY | CAL | CAK | CAT | 77.8° | 180.0° |
| CAL | NAY | C | O | 0.9° | 1.1° |
| CAL | NAY | C | OG1 | 179.8° | 179.7° |
| CAL | NAY | C | CA | 177.5° | 178.9° |
| CAL | NAY | OG1 | CB | 168.3° | 161.3° |
| NAY | CAL | CAK | H5 | 42.4° | 60.0° |
| NAY | CAL | CAK | H6 | 162.1° | 60.0° |
| NAY | CAL | H7 | H8 | 118.7° | 120.0° |
| CAK | CAT | CAJ | NAM | 179.7° | 180.0° |
| CAK | CAT | CAJ | H1 | 0.3° | 0.3° |
| CAT | CAK | H5 | H6 | 119.4° | 119.9° |
| CAT | CAK | CAL | H7 | 42.6° | 60.0° |
| CAT | CAK | CAL | H8 | 161.8° | 60.0° |
| CAT | CAJ | NAM | H1 | 180.0° | 179.8° |
| CAT | CAJ | NAM | H2 | 179.8° | 179.7° |
| CAJ | CAT | CAK | H5 | 34.3° | 115.4° |
| CAJ | CAT | CAK | H6 | 154.0° | 4.5° |
| CAJ | NAM | CAI | H3 | 179.9° | 180.0° |
| O | C | NAY | CA | 176.5° | 180.0° |
| O | C | NAY | OG1 | 178.9° | 178.5° |
| O | C | CA | N | 72.0° | 76.8° |
| O | C | CA | CB | 168.5° | 165.0° |
| O | C | CA | H13 | 49.5° | 46.5° |
| OAD | CAS | CAU | OAE | 0.1° | 0.5° |
| OAD | CAS | CAU | CAG | 179.1° | 179.5° |
| OAD | CAS | CAU | CAV | 179.0° | 180.0° |
| OAD | CAS | CAG | CAF | 179.2° | 179.8° |
| OAD | CAS | CAG | H17 | 0.7° | 0.3° |
| C | NAY | OG1 | CB | 11.9° | 19.0° |
| NAY | C | CA | N | 104.6° | 103.2° |
| NAY | C | CA | CB | 14.9° | 15.0° |
| C | NAY | CAL | H7 | 41.0° | 44.9° |
| C | NAY | CAL | H8 | 160.2° | 165.0° |
| NAY | C | CA | H13 | 133.9° | 133.5° |
| OG1 | NAY | C | CA | 2.4° | 1.5° |
| NAY | OG1 | CB | CA | 19.5° | 27.0° |
| NAY | OG1 | CB | CG2 | 100.5° | 91.3° |
| OG1 | NAY | CAL | H7 | 138.8° | 134.7° |
| OG1 | NAY | CAL | H8 | 19.6° | 14.6° |
| NAY | OG1 | CB | H9 | 137.5° | 145.4° |
| OAE | CAU | CAS | CAV | 179.2° | 179.5° |
| OAE | CAU | CAS | CAG | 179.3° | 180.0° |
| OAE | CAU | CAV | CAQ | 2.2° | 0.2° |
| OAE | CAU | CAV | CAH | 179.4° | 180.0° |
| C | CA | CB | OG1 | 21.8° | 25.1° |
| C | CA | N | CB | 116.7° | 113.4° |
| C | CA | N | H13 | 122.3° | 123.2° |
| C | CA | N | CAQ | 117.1° | 86.4° |
| C | CA | CB | H13 | 120.4° | 118.4° |
| C | CA | CB | CG2 | 97.8° | 93.1° |
| C | CA | CB | H9 | 140.7° | 143.4° |
| C | CA | N | H14 | 62.9° | 93.6° |
| CAU | CAS | CAG | CAF | 0.2° | 0.3° |
| CAS | CAU | CAV | CAQ | 178.7° | 179.7° |
| CAS | CAU | CAV | CAH | 0.3° | 0.5° |
| CAU | CAS | CAG | H17 | 179.8° | 179.8° |
| CAU | CAS | OAD | H18 | 180.0° | 90.0° |
| CAS | CAU | OAE | H19 | 180.0° | 90.0° |
| CAG | CAS | CAU | CAV | 0.1° | 0.5° |
| CAS | CAG | CAF | H17 | 180.0° | 179.9° |
| CAS | CAG | CAF | CAH | 0.2° | 0.1° |
| CAS | CAG | CAF | H16 | 179.8° | 180.0° |
| CAG | CAS | OAD | H18 | 0.9° | 90.6° |
| CAU | CAV | CAQ | N | 18.8° | 179.7° |
| CAU | CAV | CAQ | CAH | 178.4° | 179.8° |
| CAU | CAV | CAQ | OAB | 170.0° | 0.3° |
| CAU | CAV | CAH | CAF | 0.3° | 0.3° |
| CAU | CAV | CAH | H15 | 179.7° | 179.8° |
| CAV | CAU | OAE | H19 | 0.8° | 90.5° |
| OG1 | CB | CA | N | 96.5° | 93.2° |
| OG1 | CB | CA | CG2 | 119.6° | 118.3° |
| OG1 | CB | CA | H9 | 118.9° | 118.3° |
| OG1 | CB | CG2 | H9 | 122.9° | 123.3° |
| OG1 | CB | CG2 | H10 | 180.0° | 58.5° |
| OG1 | CB | CG2 | H11 | 60.0° | 178.5° |
| OG1 | CB | CG2 | H12 | 60.0° | 61.5° |
| OG1 | CB | CA | H13 | 142.1° | 143.5° |
| CA | N | CAQ | H14 | 180.0° | 180.0° |
| N | CA | CB | H13 | 121.4° | 123.3° |
| CA | N | CAQ | CAV | 177.0° | 180.0° |
| CA | N | CAQ | OAB | 6.1° | 0.0° |
| N | CA | CB | CG2 | 143.9° | 148.6° |
| N | CA | CB | H9 | 22.5° | 25.1° |
| CAQ | N | CA | CB | 126.2° | 160.2° |
| N | CAQ | CAV | OAB | 171.2° | 180.0° |
| N | CAQ | CAV | CAH | 159.5° | 0.0° |
| CAQ | N | CA | H13 | 5.2° | 36.8° |
| CA | CB | CG2 | H9 | 121.5° | 123.5° |
| CA | CB | CG2 | H10 | 64.4° | 54.6° |
| CA | CB | CG2 | H11 | 175.7° | 65.4° |
| CA | CB | CG2 | H12 | 55.7° | 174.6° |
| CB | CA | N | H14 | 53.8° | 19.8° |
| CAG | CAF | CAH | CAV | 0.0° | 0.0° |
| CAG | CAF | CAH | H16 | 180.0° | 179.9° |
| CAG | CAF | CAH | H15 | 180.0° | 180.0° |
| CAQ | CAV | CAH | CAF | 178.8° | 180.0° |
| CAV | CAQ | N | H14 | 3.0° | 0.0° |
| CAQ | CAV | CAH | H15 | 1.2° | 0.0° |
| CAH | CAV | CAQ | OAB | 11.6° | 180.0° |
| CAV | CAH | CAF | H15 | 180.0° | 180.0° |
| CAV | CAH | CAF | H16 | 180.0° | 180.0° |
| OAB | CAQ | N | H14 | 173.9° | 180.0° |
| CB | CG2 | H10 | H11 | 120.0° | 120.0° |
| CB | CG2 | H10 | H12 | 120.0° | 120.0° |
| CB | CG2 | H11 | H12 | 120.0° | 120.0° |
| CG2 | CB | CA | H13 | 22.5° | 25.3° |
| CAH | CAF | CAG | H17 | 179.7° | 180.0° |
| H1 | CAJ | NAM | H2 | 0.2° | 0.0° |
| H2 | NAM | CAI | H3 | 0.1° | 0.1° |
| H5 | CAK | CAL | H7 | 162.8° | 180.0° |
| H5 | CAK | CAL | H8 | 78.0° | 60.0° |
| H6 | CAK | CAL | H7 | 77.5° | 60.0° |
| H6 | CAK | CAL | H8 | 41.6° | 180.0° |
| H9 | CB | CG2 | H10 | 57.1° | 178.1° |
| H9 | CB | CG2 | H11 | 62.9° | 58.1° |
| H9 | CB | CG2 | H12 | 177.1° | 61.9° |
| H9 | CB | CA | H13 | 98.9° | 98.2° |
| H10 | CG2 | H11 | H12 | 119.9° | 120.0° |
| H13 | CA | N | H14 | 174.8° | 143.2° |
| H15 | CAH | CAF | H16 | 0.0° | 0.0° |
| H16 | CAF | CAG | H17 | 0.3° | 0.1° |
