YM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | sing | 1.53Å | 1.50Å | |
| CAB | O03 | sing | 1.45Å | 1.37Å | |
| CAQ | CAR | sing | 1.47Å | 1.51Å | |
| CAQ | O03 | sing | 1.35Å | 1.39Å | |
| CAQ | O05 | doub | 1.22Å | 1.22Å | |
| CAR | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| CAR | CAS | doub | 1.41Å | 1.42Å | Aromatic |
| CAG | NAN | doub | 1.31Å | 1.35Å | Aromatic |
| NAN | CAU | sing | 1.33Å | 1.38Å | Aromatic |
| CAU | NAO | sing | 1.37Å | 1.38Å | Aromatic |
| CAU | CAT | doub | 1.41Å | 1.38Å | Aromatic |
| NAO | NAM | sing | 1.40Å | 1.37Å | Aromatic |
| NAM | CAH | doub | 1.30Å | 1.35Å | Aromatic |
| CAH | CAT | sing | 1.41Å | 1.42Å | Aromatic |
| CAT | CAS | sing | 1.41Å | 1.41Å | Aromatic |
| CAS | NAV | sing | 1.38Å | 1.47Å | |
| NAV | CAL | sing | 1.47Å | 1.41Å | |
| NAV | CAK | sing | 1.47Å | 1.41Å | |
| CAL | CAW | sing | 1.53Å | 1.49Å | |
| CAK | CAJ | sing | 1.53Å | 1.49Å | |
| CAJ | OAP | sing | 1.43Å | 1.40Å | |
| OAP | CAW | sing | 1.43Å | 1.41Å | |
| CAW | CAI | sing | 1.53Å | 1.52Å | |
| CAI | NAA | sing | 1.47Å | 1.42Å | |
| CAC | HAC1 | sing | 1.09Å | 1.10Å | |
| CAC | HAC2 | sing | 1.09Å | 1.10Å | |
| CAC | HAC3 | sing | 1.09Å | 1.10Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| NAO | HAO | sing | 0.97Å | 1.00Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| NAA | HAA1 | sing | 1.01Å | 1.00Å | |
| NAA | HAA2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | O03 | 117.6° | 109.5° |
| CAB | CAC | HAC1 | 109.5° | 109.5° |
| CAB | CAC | HAC2 | 109.5° | 109.5° |
| CAB | CAC | HAC3 | 109.5° | 109.5° |
| CAC | CAB | HAB1 | 107.4° | 109.4° |
| CAC | CAB | HAB2 | 107.4° | 109.4° |
| CAB | O03 | CAQ | 119.0° | 117.0° |
| O03 | CAB | HAB1 | 107.4° | 109.5° |
| O03 | CAB | HAB2 | 107.4° | 109.6° |
| CAR | CAQ | O03 | 120.1° | 120.0° |
| CAR | CAQ | O05 | 120.3° | 120.0° |
| CAQ | CAR | CAG | 118.8° | 120.5° |
| CAQ | CAR | CAS | 122.0° | 120.5° |
| O03 | CAQ | O05 | 119.6° | 120.0° |
| CAG | CAR | CAS | 119.3° | 119.1° |
| CAR | CAG | NAN | 120.8° | 121.3° |
| CAR | CAG | HAG | 119.6° | 119.3° |
| CAR | CAS | CAT | 118.9° | 117.8° |
| CAR | CAS | NAV | 121.4° | 121.1° |
| CAG | NAN | CAU | 120.8° | 122.2° |
| NAN | CAG | HAG | 119.6° | 119.4° |
| NAN | CAU | NAO | 130.0° | 133.1° |
| NAN | CAU | CAT | 121.0° | 120.4° |
| NAO | CAU | CAT | 109.0° | 106.4° |
| CAU | NAO | NAM | 108.2° | 108.3° |
| CAU | NAO | HAO | 125.9° | 125.9° |
| CAU | CAT | CAH | 105.5° | 107.1° |
| CAU | CAT | CAS | 119.1° | 119.2° |
| NAO | NAM | CAH | 108.6° | 109.7° |
| NAM | NAO | HAO | 125.9° | 125.8° |
| NAM | CAH | CAT | 108.8° | 108.5° |
| NAM | CAH | HAH | 125.6° | 125.8° |
| CAH | CAT | CAS | 135.4° | 133.7° |
| CAT | CAH | HAH | 125.6° | 125.8° |
| CAT | CAS | NAV | 119.7° | 121.1° |
| CAS | NAV | CAL | 122.1° | 111.0° |
| CAS | NAV | CAK | 116.0° | 111.0° |
| CAL | NAV | CAK | 112.7° | 110.8° |
| NAV | CAL | CAW | 113.7° | 109.2° |
| NAV | CAL | HAL1 | 108.4° | 109.5° |
| NAV | CAL | HAL2 | 108.4° | 109.5° |
| NAV | CAK | CAJ | 112.7° | 109.2° |
| NAV | CAK | HAK1 | 108.7° | 109.5° |
| NAV | CAK | HAK2 | 108.7° | 109.5° |
| CAL | CAW | OAP | 113.1° | 109.3° |
| CAL | CAW | CAI | 110.5° | 109.5° |
| CAW | CAL | HAL1 | 108.4° | 109.5° |
| CAW | CAL | HAL2 | 108.4° | 109.5° |
| CAL | CAW | HAW | 107.2° | 109.5° |
| CAK | CAJ | OAP | 112.5° | 109.3° |
| CAJ | CAK | HAK1 | 108.7° | 109.6° |
| CAJ | CAK | HAK2 | 108.6° | 109.5° |
| CAK | CAJ | HAJ1 | 108.7° | 109.4° |
| CAK | CAJ | HAJ2 | 108.7° | 109.5° |
| CAJ | OAP | CAW | 113.9° | 113.7° |
| OAP | CAJ | HAJ1 | 108.7° | 109.5° |
| OAP | CAJ | HAJ2 | 108.7° | 109.5° |
| OAP | CAW | CAI | 110.6° | 109.5° |
| OAP | CAW | HAW | 108.3° | 109.5° |
| CAW | CAI | NAA | 117.3° | 109.5° |
| CAI | CAW | HAW | 106.9° | 109.5° |
| CAW | CAI | HAI1 | 107.5° | 109.5° |
| CAW | CAI | HAI2 | 107.5° | 109.4° |
| NAA | CAI | HAI1 | 107.5° | 109.5° |
| NAA | CAI | HAI2 | 107.5° | 109.5° |
| CAI | NAA | HAA1 | 109.5° | 111.0° |
| CAI | NAA | HAA2 | 109.5° | 111.0° |
| HAC1 | CAC | HAC2 | 109.5° | 109.4° |
| HAC1 | CAC | HAC3 | 109.4° | 109.5° |
| HAC2 | CAC | HAC3 | 109.5° | 109.4° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAL1 | CAL | HAL2 | 109.4° | 109.5° |
| HAK1 | CAK | HAK2 | 109.5° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 109.5° | 109.6° |
| HAI1 | CAI | HAI2 | 109.4° | 109.4° |
| HAA1 | NAA | HAA2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | O03 | HAB1 | 121.2° | 119.9° |
| CAC | CAB | O03 | HAB2 | 121.1° | 120.0° |
| CAC | CAB | O03 | CAQ | 137.6° | 180.0° |
| CAB | CAC | HAC1 | HAC2 | 120.0° | 120.0° |
| CAB | CAC | HAC1 | HAC3 | 120.0° | 120.1° |
| CAB | CAC | HAC2 | HAC3 | 120.0° | 120.1° |
| CAC | CAB | HAB1 | HAB2 | 116.3° | 119.9° |
| CAB | O03 | CAQ | CAR | 155.8° | 179.9° |
| CAB | O03 | CAQ | O05 | 22.8° | 0.0° |
| O03 | CAB | CAC | HAC1 | 180.0° | 59.9° |
| O03 | CAB | CAC | HAC2 | 60.0° | 60.0° |
| O03 | CAB | CAC | HAC3 | 60.0° | 180.0° |
| O03 | CAB | HAB1 | HAB2 | 116.3° | 120.1° |
| CAR | CAQ | O03 | O05 | 178.6° | 179.9° |
| CAQ | CAR | CAG | CAS | 179.6° | 179.6° |
| CAQ | CAR | CAG | NAN | 179.8° | 180.0° |
| CAQ | CAR | CAS | CAT | 179.7° | 179.8° |
| CAQ | CAR | CAS | NAV | 0.3° | 0.1° |
| CAQ | CAR | CAG | HAG | 0.3° | 0.1° |
| O03 | CAQ | CAR | CAG | 38.0° | 5.2° |
| O03 | CAQ | CAR | CAS | 142.4° | 174.4° |
| CAQ | O03 | CAB | HAB1 | 16.4° | 60.1° |
| CAQ | O03 | CAB | HAB2 | 101.2° | 60.0° |
| O05 | CAQ | CAR | CAG | 140.6° | 174.7° |
| O05 | CAQ | CAR | CAS | 39.0° | 5.6° |
| CAR | CAG | NAN | HAG | 180.0° | 179.9° |
| CAR | CAG | NAN | CAU | 0.2° | 0.0° |
| CAG | CAR | CAS | CAT | 0.1° | 0.5° |
| CAG | CAR | CAS | NAV | 179.9° | 179.7° |
| CAS | CAR | CAG | NAN | 0.1° | 0.3° |
| CAR | CAS | CAT | CAU | 0.1° | 0.5° |
| CAR | CAS | CAT | CAH | 180.0° | 179.8° |
| CAR | CAS | CAT | NAV | 179.9° | 179.7° |
| CAR | CAS | NAV | CAL | 79.8° | 118.3° |
| CAR | CAS | NAV | CAK | 135.9° | 118.0° |
| CAS | CAR | CAG | HAG | 179.9° | 179.8° |
| CAG | NAN | CAU | NAO | 179.9° | 180.0° |
| CAG | NAN | CAU | CAT | 0.2° | 0.0° |
| NAN | CAU | NAO | CAT | 179.7° | 179.9° |
| NAN | CAU | NAO | NAM | 179.9° | 180.0° |
| NAN | CAU | CAT | CAH | 179.9° | 180.0° |
| NAN | CAU | CAT | CAS | 0.1° | 0.2° |
| CAU | NAN | CAG | HAG | 179.8° | 179.9° |
| NAN | CAU | NAO | HAO | 0.1° | 0.1° |
| CAU | NAO | NAM | HAO | 180.0° | 180.0° |
| CAU | NAO | NAM | CAH | 0.2° | 0.0° |
| NAO | CAU | CAT | CAH | 0.1° | 0.0° |
| NAO | CAU | CAT | CAS | 179.9° | 179.7° |
| CAT | CAU | NAO | NAM | 0.2° | 0.0° |
| CAU | CAT | CAH | NAM | 0.0° | 0.0° |
| CAU | CAT | CAH | CAS | 180.0° | 179.7° |
| CAU | CAT | CAS | NAV | 179.9° | 179.8° |
| CAT | CAU | NAO | HAO | 179.8° | 180.0° |
| CAU | CAT | CAH | HAH | 180.0° | 179.9° |
| NAO | NAM | CAH | CAT | 0.1° | 0.0° |
| NAO | NAM | CAH | HAH | 179.9° | 180.0° |
| NAM | CAH | CAT | HAH | 180.0° | 180.0° |
| NAM | CAH | CAT | CAS | 180.0° | 179.7° |
| CAH | NAM | NAO | HAO | 179.8° | 180.0° |
| CAH | CAT | CAS | NAV | 0.1° | 0.1° |
| CAT | CAS | NAV | CAL | 100.2° | 61.4° |
| CAT | CAS | NAV | CAK | 44.0° | 62.3° |
| CAS | CAT | CAH | HAH | 0.0° | 0.3° |
| CAS | NAV | CAL | CAK | 145.3° | 123.8° |
| CAS | NAV | CAL | CAW | 165.3° | 177.6° |
| CAS | NAV | CAK | CAJ | 160.9° | 177.6° |
| CAS | NAV | CAL | HAL1 | 44.7° | 57.7° |
| CAS | NAV | CAL | HAL2 | 74.0° | 62.5° |
| CAS | NAV | CAK | HAK1 | 78.6° | 62.5° |
| CAS | NAV | CAK | HAK2 | 40.4° | 57.7° |
| NAV | CAL | CAW | HAL1 | 120.6° | 120.0° |
| NAV | CAL | CAW | HAL2 | 120.7° | 119.9° |
| CAL | NAV | CAK | CAJ | 51.5° | 58.6° |
| NAV | CAL | CAW | OAP | 47.4° | 56.8° |
| NAV | CAL | CAW | CAI | 77.2° | 63.1° |
| NAV | CAL | HAL1 | HAL2 | 118.1° | 120.1° |
| CAL | NAV | CAK | HAK1 | 68.9° | 61.3° |
| CAL | NAV | CAK | HAK2 | 172.0° | 178.5° |
| NAV | CAL | CAW | HAW | 166.6° | 176.8° |
| CAK | NAV | CAL | CAW | 49.3° | 58.6° |
| NAV | CAK | CAJ | HAK1 | 120.5° | 119.9° |
| NAV | CAK | CAJ | HAK2 | 120.5° | 119.9° |
| NAV | CAK | CAJ | OAP | 52.1° | 56.9° |
| CAK | NAV | CAL | HAL1 | 169.9° | 178.6° |
| CAK | NAV | CAL | HAL2 | 71.3° | 61.3° |
| NAV | CAK | HAK1 | HAK2 | 118.6° | 120.1° |
| NAV | CAK | CAJ | HAJ1 | 172.5° | 176.8° |
| NAV | CAK | CAJ | HAJ2 | 68.4° | 63.1° |
| CAL | CAW | OAP | CAJ | 48.1° | 58.7° |
| CAL | CAW | OAP | CAI | 124.6° | 120.0° |
| CAL | CAW | OAP | HAW | 118.6° | 120.0° |
| CAL | CAW | CAI | HAW | 116.3° | 120.1° |
| CAL | CAW | CAI | NAA | 169.9° | 180.0° |
| CAW | CAL | HAL1 | HAL2 | 118.0° | 120.1° |
| CAL | CAW | CAI | HAI1 | 68.9° | 60.0° |
| CAL | CAW | CAI | HAI2 | 48.8° | 60.0° |
| CAK | CAJ | OAP | HAJ1 | 120.5° | 119.9° |
| CAK | CAJ | OAP | HAJ2 | 120.4° | 120.0° |
| CAK | CAJ | OAP | CAW | 50.5° | 58.7° |
| CAJ | CAK | HAK1 | HAK2 | 118.5° | 120.2° |
| CAK | CAJ | HAJ1 | HAJ2 | 118.6° | 120.1° |
| CAJ | OAP | CAW | CAI | 76.4° | 61.3° |
| OAP | CAJ | CAK | HAK1 | 68.4° | 63.0° |
| OAP | CAJ | CAK | HAK2 | 172.6° | 176.8° |
| CAJ | OAP | CAW | HAW | 166.7° | 178.6° |
| OAP | CAJ | HAJ1 | HAJ2 | 118.6° | 120.2° |
| OAP | CAW | CAI | HAW | 117.7° | 120.0° |
| OAP | CAW | CAI | NAA | 64.1° | 60.2° |
| OAP | CAW | CAL | HAL1 | 168.0° | 176.8° |
| OAP | CAW | CAL | HAL2 | 73.3° | 63.1° |
| CAW | OAP | CAJ | HAJ1 | 171.0° | 178.5° |
| CAW | OAP | CAJ | HAJ2 | 69.9° | 61.3° |
| OAP | CAW | CAI | HAI1 | 57.1° | 59.9° |
| OAP | CAW | CAI | HAI2 | 174.8° | 179.8° |
| CAW | CAI | NAA | HAI1 | 121.1° | 120.0° |
| CAW | CAI | NAA | HAI2 | 121.1° | 120.0° |
| CAI | CAW | CAL | HAL1 | 43.4° | 56.8° |
| CAI | CAW | CAL | HAL2 | 162.1° | 177.0° |
| CAW | CAI | HAI1 | HAI2 | 116.5° | 119.9° |
| CAW | CAI | NAA | HAA1 | 180.0° | 56.0° |
| CAW | CAI | NAA | HAA2 | 60.0° | 180.0° |
| NAA | CAI | CAW | HAW | 53.6° | 59.8° |
| NAA | CAI | HAI1 | HAI2 | 116.5° | 120.0° |
| CAI | NAA | HAA1 | HAA2 | 120.0° | 124.0° |
| HAC1 | CAC | HAC2 | HAC3 | 119.9° | 120.0° |
| HAC1 | CAC | CAB | HAB1 | 58.9° | 60.0° |
| HAC1 | CAC | CAB | HAB2 | 58.8° | 180.0° |
| HAC2 | CAC | CAB | HAB1 | 61.2° | 180.0° |
| HAC2 | CAC | CAB | HAB2 | 178.9° | 60.0° |
| HAC3 | CAC | CAB | HAB1 | 178.8° | 60.0° |
| HAC3 | CAC | CAB | HAB2 | 61.1° | 60.0° |
| HAL1 | CAL | CAW | HAW | 72.7° | 63.3° |
| HAL2 | CAL | CAW | HAW | 46.0° | 56.9° |
| HAK1 | CAK | CAJ | HAJ1 | 52.1° | 56.9° |
| HAK1 | CAK | CAJ | HAJ2 | 171.2° | 177.0° |
| HAK2 | CAK | CAJ | HAJ1 | 67.0° | 63.3° |
| HAK2 | CAK | CAJ | HAJ2 | 52.1° | 56.8° |
| HAW | CAW | CAI | HAI1 | 174.8° | 179.9° |
| HAW | CAW | CAI | HAI2 | 67.5° | 60.2° |
| HAI1 | CAI | NAA | HAA1 | 58.9° | 64.0° |
| HAI1 | CAI | NAA | HAA2 | 178.9° | 60.0° |
| HAI2 | CAI | NAA | HAA1 | 58.9° | 176.0° |
| HAI2 | CAI | NAA | HAA2 | 61.1° | 60.0° |
