M95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAW | doub | 1.22Å | 1.19Å | |
| CAN | CAJ | doub | 1.38Å | 1.36Å | Aromatic |
| CAN | CAY | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | CAY | sing | 1.47Å | 1.44Å | |
| CAW | NAS | sing | 1.34Å | 1.31Å | |
| CAY | CAX | doub | 1.41Å | 1.43Å | Aromatic |
| CAI | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| NAS | CAV | doub | 1.32Å | 1.39Å | |
| CAX | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAX | NAQ | sing | 1.38Å | 1.33Å | |
| CAV | NAQ | sing | 1.36Å | 1.42Å | |
| CAV | CAE | sing | 1.47Å | 1.41Å | |
| CAE | CAD | doub | 1.34Å | 1.51Å | |
| CAD | CAT | sing | 1.47Å | 1.52Å | |
| OAA | CAT | doub | 1.22Å | 1.21Å | |
| CAT | NAR | sing | 1.35Å | 1.33Å | |
| CAH | CAF | doub | 1.38Å | 1.43Å | Aromatic |
| CAH | CAL | sing | 1.38Å | 1.43Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.43Å | Aromatic |
| CAL | CAU | doub | 1.38Å | 1.45Å | Aromatic |
| NAR | CAZ | sing | 1.46Å | 1.52Å | |
| CAG | CAK | doub | 1.38Å | 1.43Å | Aromatic |
| CAU | CAK | sing | 1.38Å | 1.44Å | Aromatic |
| CAU | CAP | sing | 1.51Å | 1.43Å | |
| CAZ | CAP | sing | 1.53Å | 1.54Å | |
| CAZ | CAO | sing | 1.53Å | 1.51Å | |
| OAC | CAO | sing | 1.43Å | 1.45Å | |
| CAK | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAL | H5 | sing | 1.08Å | 1.08Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| CAZ | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| OAC | H11 | sing | 0.97Å | 0.95Å | |
| NAR | H12 | sing | 0.97Å | 1.00Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| CAE | H14 | sing | 1.08Å | 1.08Å | |
| NAQ | H15 | sing | 0.97Å | 1.00Å | |
| CAM | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAJ | H18 | sing | 1.08Å | 1.08Å | |
| CAN | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAW | CAY | 126.3° | 120.9° |
| OAB | CAW | NAS | 114.1° | 120.8° |
| CAJ | CAN | CAY | 120.3° | 119.5° |
| CAN | CAJ | CAI | 122.1° | 120.5° |
| CAN | CAJ | H18 | 118.9° | 119.7° |
| CAJ | CAN | H19 | 119.8° | 120.3° |
| CAN | CAY | CAW | 123.0° | 121.9° |
| CAN | CAY | CAX | 118.4° | 120.0° |
| CAY | CAN | H19 | 119.8° | 120.2° |
| CAJ | CAI | CAM | 119.3° | 120.7° |
| CAJ | CAI | H17 | 120.4° | 119.6° |
| CAI | CAJ | H18 | 119.0° | 119.8° |
| CAY | CAW | NAS | 119.6° | 118.4° |
| CAW | CAY | CAX | 118.7° | 118.1° |
| CAW | NAS | CAV | 121.4° | 121.7° |
| CAY | CAX | CAM | 120.2° | 119.6° |
| CAY | CAX | NAQ | 120.4° | 118.5° |
| CAI | CAM | CAX | 119.6° | 119.7° |
| CAI | CAM | H16 | 120.2° | 120.1° |
| CAM | CAI | H17 | 120.3° | 119.7° |
| NAS | CAV | NAQ | 120.2° | 123.0° |
| NAS | CAV | CAE | 113.3° | 118.5° |
| CAM | CAX | NAQ | 119.3° | 121.9° |
| CAX | CAM | H16 | 120.2° | 120.1° |
| CAX | NAQ | CAV | 119.5° | 120.4° |
| CAX | NAQ | H15 | 120.3° | 119.8° |
| NAQ | CAV | CAE | 126.4° | 118.5° |
| CAV | NAQ | H15 | 120.3° | 119.8° |
| CAV | CAE | CAD | 117.5° | 120.0° |
| CAV | CAE | H14 | 121.2° | 120.0° |
| CAE | CAD | CAT | 122.6° | 120.0° |
| CAE | CAD | H13 | 118.7° | 120.0° |
| CAD | CAE | H14 | 121.3° | 120.0° |
| CAD | CAT | OAA | 123.0° | 120.0° |
| CAD | CAT | NAR | 113.3° | 120.0° |
| CAT | CAD | H13 | 118.7° | 120.0° |
| OAA | CAT | NAR | 123.7° | 120.0° |
| CAT | NAR | CAZ | 124.8° | 120.0° |
| CAT | NAR | H12 | 117.6° | 120.0° |
| CAF | CAH | CAL | 120.1° | 120.1° |
| CAH | CAF | CAG | 120.1° | 120.0° |
| CAH | CAF | H3 | 119.9° | 120.0° |
| CAF | CAH | H4 | 120.0° | 120.0° |
| CAH | CAL | CAU | 121.0° | 119.9° |
| CAL | CAH | H4 | 119.9° | 120.0° |
| CAH | CAL | H5 | 119.5° | 120.0° |
| CAF | CAG | CAK | 119.4° | 120.0° |
| CAF | CAG | H2 | 120.3° | 120.0° |
| CAG | CAF | H3 | 119.9° | 120.0° |
| CAL | CAU | CAK | 117.4° | 120.0° |
| CAL | CAU | CAP | 124.1° | 120.0° |
| CAU | CAL | H5 | 119.5° | 120.0° |
| NAR | CAZ | CAP | 105.9° | 109.5° |
| NAR | CAZ | CAO | 111.3° | 109.5° |
| NAR | CAZ | H8 | 110.0° | 109.4° |
| CAZ | NAR | H12 | 117.6° | 120.0° |
| CAG | CAK | CAU | 121.8° | 120.0° |
| CAG | CAK | H1 | 119.1° | 120.0° |
| CAK | CAG | H2 | 120.3° | 120.0° |
| CAK | CAU | CAP | 118.5° | 120.0° |
| CAU | CAK | H1 | 119.1° | 120.0° |
| CAU | CAP | CAZ | 118.3° | 109.5° |
| CAU | CAP | H6 | 107.2° | 109.4° |
| CAU | CAP | H7 | 107.2° | 109.5° |
| CAP | CAZ | CAO | 109.8° | 109.5° |
| CAZ | CAP | H6 | 107.2° | 109.5° |
| CAZ | CAP | H7 | 107.2° | 109.5° |
| CAP | CAZ | H8 | 109.7° | 109.4° |
| CAZ | CAO | OAC | 110.2° | 109.5° |
| CAO | CAZ | H8 | 110.1° | 109.5° |
| CAZ | CAO | H9 | 109.3° | 109.4° |
| CAZ | CAO | H10 | 109.3° | 109.5° |
| OAC | CAO | H9 | 109.3° | 109.5° |
| OAC | CAO | H10 | 109.3° | 109.5° |
| CAO | OAC | H11 | 109.5° | 114.0° |
| H6 | CAP | H7 | 109.5° | 109.5° |
| H9 | CAO | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAW | CAY | CAN | 2.0° | 0.0° |
| OAB | CAW | CAY | NAS | 180.0° | 179.7° |
| OAB | CAW | CAY | CAX | 178.9° | 180.0° |
| OAB | CAW | NAS | CAV | 175.9° | 179.7° |
| CAJ | CAN | CAY | H19 | 180.0° | 179.9° |
| CAN | CAJ | CAI | H18 | 180.0° | 180.0° |
| CAJ | CAN | CAY | CAW | 179.0° | 180.0° |
| CAJ | CAN | CAY | CAX | 1.9° | 0.0° |
| CAN | CAJ | CAI | CAM | 3.1° | 0.1° |
| CAN | CAJ | CAI | H17 | 176.9° | 180.0° |
| CAY | CAN | CAJ | CAI | 3.6° | 0.0° |
| CAN | CAY | CAW | CAX | 179.1° | 180.0° |
| CAN | CAY | CAW | NAS | 178.0° | 179.7° |
| CAN | CAY | CAX | CAM | 0.1° | 0.0° |
| CAN | CAY | CAX | NAQ | 179.4° | 180.0° |
| CAY | CAN | CAJ | H18 | 176.4° | 180.0° |
| CAJ | CAI | CAM | H17 | 180.0° | 180.0° |
| CAJ | CAI | CAM | CAX | 1.0° | 0.1° |
| CAJ | CAI | CAM | H16 | 179.0° | 180.0° |
| CAI | CAJ | CAN | H19 | 176.4° | 180.0° |
| CAY | CAW | NAS | CAV | 4.1° | 0.6° |
| CAW | CAY | CAX | CAM | 179.0° | 180.0° |
| CAW | CAY | CAX | NAQ | 0.2° | 0.0° |
| CAW | CAY | CAN | H19 | 1.0° | 0.0° |
| NAS | CAW | CAY | CAX | 1.1° | 0.3° |
| CAW | NAS | CAV | NAQ | 5.8° | 0.6° |
| CAW | NAS | CAV | CAE | 178.3° | 179.8° |
| CAY | CAX | CAM | CAI | 0.6° | 0.0° |
| CAY | CAX | CAM | NAQ | 179.3° | 180.0° |
| CAY | CAX | NAQ | CAV | 1.4° | 0.0° |
| CAY | CAX | NAQ | H15 | 178.7° | 180.0° |
| CAY | CAX | CAM | H16 | 179.4° | 180.0° |
| CAX | CAY | CAN | H19 | 178.1° | 180.0° |
| CAI | CAM | CAX | H16 | 180.0° | 180.0° |
| CAI | CAM | CAX | NAQ | 179.8° | 180.0° |
| CAM | CAI | CAJ | H18 | 176.9° | 179.9° |
| NAS | CAV | NAQ | CAX | 4.3° | 0.3° |
| NAS | CAV | NAQ | CAE | 175.4° | 179.7° |
| NAS | CAV | CAE | CAD | 162.6° | 0.3° |
| NAS | CAV | CAE | H14 | 17.5° | 179.7° |
| NAS | CAV | NAQ | H15 | 175.7° | 179.7° |
| CAM | CAX | NAQ | CAV | 179.4° | 180.0° |
| CAM | CAX | NAQ | H15 | 0.6° | 0.0° |
| CAX | CAM | CAI | H17 | 179.0° | 180.0° |
| CAX | NAQ | CAV | H15 | 180.0° | 180.0° |
| CAX | NAQ | CAV | CAE | 179.7° | 179.9° |
| NAQ | CAX | CAM | H16 | 0.2° | 0.0° |
| NAQ | CAV | CAE | CAD | 13.1° | 180.0° |
| NAQ | CAV | CAE | H14 | 166.9° | 0.1° |
| CAV | CAE | CAD | H14 | 180.0° | 179.9° |
| CAV | CAE | CAD | CAT | 178.9° | 180.0° |
| CAV | CAE | CAD | H13 | 1.1° | 0.0° |
| CAE | CAV | NAQ | H15 | 0.3° | 0.1° |
| CAE | CAD | CAT | H13 | 180.0° | 180.0° |
| CAE | CAD | CAT | OAA | 0.1° | 0.1° |
| CAE | CAD | CAT | NAR | 179.4° | 180.0° |
| CAD | CAT | OAA | NAR | 179.2° | 179.9° |
| CAD | CAT | NAR | CAZ | 178.6° | 180.0° |
| CAD | CAT | NAR | H12 | 1.4° | 0.0° |
| CAT | CAD | CAE | H14 | 1.1° | 0.0° |
| OAA | CAT | NAR | CAZ | 0.7° | 0.1° |
| OAA | CAT | NAR | H12 | 179.3° | 179.9° |
| OAA | CAT | CAD | H13 | 179.9° | 179.9° |
| CAT | NAR | CAZ | H12 | 180.0° | 180.0° |
| CAT | NAR | CAZ | CAP | 127.8° | 155.0° |
| CAT | NAR | CAZ | CAO | 112.9° | 85.0° |
| CAT | NAR | CAZ | H8 | 9.4° | 35.1° |
| NAR | CAT | CAD | H13 | 0.6° | 0.0° |
| CAF | CAH | CAL | H4 | 180.0° | 179.9° |
| CAH | CAF | CAG | H3 | 180.0° | 179.9° |
| CAF | CAH | CAL | CAU | 1.0° | 0.3° |
| CAH | CAF | CAG | CAK | 1.8° | 0.1° |
| CAH | CAF | CAG | H2 | 178.2° | 180.0° |
| CAF | CAH | CAL | H5 | 179.0° | 180.0° |
| CAL | CAH | CAF | CAG | 1.9° | 0.0° |
| CAH | CAL | CAU | H5 | 180.0° | 179.7° |
| CAH | CAL | CAU | CAK | 0.1° | 0.6° |
| CAH | CAL | CAU | CAP | 179.6° | 180.0° |
| CAL | CAH | CAF | H3 | 178.1° | 179.9° |
| CAF | CAG | CAK | H2 | 180.0° | 180.0° |
| CAF | CAG | CAK | CAU | 0.9° | 0.3° |
| CAF | CAG | CAK | H1 | 179.1° | 180.0° |
| CAG | CAF | CAH | H4 | 178.1° | 179.9° |
| CAL | CAU | CAK | CAG | 0.0° | 0.6° |
| CAL | CAU | CAK | CAP | 179.7° | 179.4° |
| CAL | CAU | CAP | CAZ | 48.3° | 90.0° |
| CAL | CAU | CAK | H1 | 180.0° | 179.7° |
| CAU | CAL | CAH | H4 | 179.0° | 179.7° |
| CAL | CAU | CAP | H6 | 73.0° | 150.0° |
| CAL | CAU | CAP | H7 | 169.6° | 30.0° |
| NAR | CAZ | CAP | CAU | 38.3° | 65.0° |
| NAR | CAZ | CAP | CAO | 120.3° | 120.0° |
| NAR | CAZ | CAP | H8 | 118.7° | 120.0° |
| NAR | CAZ | CAO | H8 | 122.2° | 120.0° |
| NAR | CAZ | CAO | OAC | 94.2° | 65.0° |
| NAR | CAZ | CAP | H6 | 159.6° | 175.0° |
| NAR | CAZ | CAP | H7 | 82.9° | 55.0° |
| NAR | CAZ | CAO | H9 | 145.7° | 55.0° |
| NAR | CAZ | CAO | H10 | 25.9° | 175.0° |
| CAG | CAK | CAU | H1 | 180.0° | 179.7° |
| CAG | CAK | CAU | CAP | 179.7° | 180.0° |
| CAK | CAG | CAF | H3 | 178.2° | 179.9° |
| CAK | CAU | CAP | CAZ | 131.4° | 90.6° |
| CAU | CAK | CAG | H2 | 179.1° | 179.7° |
| CAK | CAU | CAL | H5 | 179.9° | 179.7° |
| CAK | CAU | CAP | H6 | 107.4° | 29.4° |
| CAK | CAU | CAP | H7 | 10.1° | 149.4° |
| CAU | CAP | CAZ | H6 | 121.3° | 120.0° |
| CAU | CAP | CAZ | H7 | 121.3° | 120.0° |
| CAU | CAP | CAZ | CAO | 158.6° | 175.0° |
| CAP | CAU | CAK | H1 | 0.3° | 0.2° |
| CAP | CAU | CAL | H5 | 0.4° | 0.3° |
| CAU | CAP | H6 | H7 | 116.0° | 120.0° |
| CAU | CAP | CAZ | H8 | 80.3° | 55.0° |
| CAP | CAZ | CAO | H8 | 120.9° | 120.0° |
| CAP | CAZ | CAO | OAC | 148.9° | 55.0° |
| CAZ | CAP | H6 | H7 | 116.0° | 120.0° |
| CAP | CAZ | CAO | H9 | 28.8° | 175.0° |
| CAP | CAZ | CAO | H10 | 91.0° | 65.0° |
| CAP | CAZ | NAR | H12 | 52.1° | 25.0° |
| CAZ | CAO | OAC | H9 | 120.1° | 120.0° |
| CAZ | CAO | OAC | H10 | 120.1° | 120.0° |
| CAO | CAZ | CAP | H6 | 80.1° | 55.0° |
| CAO | CAZ | CAP | H7 | 37.3° | 65.0° |
| CAZ | CAO | H9 | H10 | 119.7° | 120.0° |
| CAZ | CAO | OAC | H11 | 180.0° | 180.0° |
| CAO | CAZ | NAR | H12 | 67.2° | 95.0° |
| OAC | CAO | CAZ | H8 | 28.0° | 175.0° |
| OAC | CAO | H9 | H10 | 119.7° | 120.0° |
| H1 | CAK | CAG | H2 | 0.9° | 0.0° |
| H2 | CAG | CAF | H3 | 1.8° | 0.1° |
| H3 | CAF | CAH | H4 | 1.9° | 0.0° |
| H4 | CAH | CAL | H5 | 1.0° | 0.1° |
| H6 | CAP | CAZ | H8 | 40.9° | 65.0° |
| H7 | CAP | CAZ | H8 | 158.4° | 175.0° |
| H8 | CAZ | CAO | H9 | 92.1° | 65.0° |
| H8 | CAZ | CAO | H10 | 148.2° | 55.0° |
| H8 | CAZ | NAR | H12 | 170.6° | 144.9° |
| H9 | CAO | OAC | H11 | 59.9° | 60.0° |
| H10 | CAO | OAC | H11 | 59.9° | 60.0° |
| H13 | CAD | CAE | H14 | 178.9° | 179.9° |
| H16 | CAM | CAI | H17 | 1.0° | 0.0° |
| H17 | CAI | CAJ | H18 | 3.1° | 0.0° |
| H18 | CAJ | CAN | H19 | 3.6° | 0.0° |
