MD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| CA | N | sing | 1.46Å | 1.42Å | |
| N | C02 | sing | 1.35Å | 1.42Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| O05 | C01 | doub | 1.21Å | 1.26Å | |
| SG | CB | sing | 1.81Å | 1.78Å | |
| SG | C06 | sing | 1.81Å | 1.78Å | |
| C02 | C01 | sing | 1.49Å | 1.48Å | |
| C01 | O04 | sing | 1.35Å | 1.27Å | |
| OXT | C | sing | 1.34Å | 1.25Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C02 | O03 | doub | 1.21Å | 1.20Å | |
| O | C | doub | 1.21Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.49Å | |
| CA | CB | sing | 1.53Å | 1.50Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O04 | HO04 | sing | 0.97Å | 0.95Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| C06 | C07 | sing | 1.51Å | 1.50Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | sing | 1.42Å | 1.39Å | Aromatic |
| C10 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C16 | C15 | 120.9° | 119.6° |
| C12 | C16 | H16 | 119.6° | 120.2° |
| C16 | C12 | C10 | 119.3° | 119.4° |
| C16 | C12 | C11 | 121.0° | 121.3° |
| C15 | C16 | H16 | 119.5° | 120.2° |
| C16 | C15 | C14 | 120.1° | 121.0° |
| C16 | C15 | H15 | 120.0° | 119.5° |
| CA | N | C02 | 124.7° | 120.0° |
| CA | N | H2 | 117.6° | 120.0° |
| N | CA | C | 107.4° | 109.5° |
| N | CA | CB | 116.5° | 109.5° |
| N | CA | HA | 106.9° | 109.5° |
| C02 | N | H2 | 117.7° | 120.0° |
| N | C02 | C01 | 117.7° | 120.0° |
| N | C02 | O03 | 121.9° | 120.0° |
| O05 | C01 | C02 | 116.6° | 120.0° |
| O05 | C01 | O04 | 122.5° | 120.0° |
| CB | SG | C06 | 101.4° | 103.0° |
| SG | CB | CA | 120.1° | 109.5° |
| SG | CB | HB2 | 106.1° | 109.5° |
| SG | CB | HB3 | 106.1° | 109.5° |
| SG | C06 | C07 | 120.9° | 109.5° |
| SG | C06 | H06 | 105.8° | 109.4° |
| SG | C06 | H06A | 105.8° | 109.4° |
| C02 | C01 | O04 | 120.9° | 120.0° |
| C01 | C02 | O03 | 120.5° | 120.0° |
| C01 | O04 | HO04 | 109.5° | 117.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| OXT | C | O | 120.1° | 120.0° |
| OXT | C | CA | 118.6° | 120.0° |
| O | C | CA | 121.3° | 120.0° |
| C | CA | CB | 111.7° | 109.5° |
| C | CA | HA | 112.2° | 109.4° |
| CB | CA | HA | 102.1° | 109.5° |
| CA | CB | HB2 | 106.1° | 109.4° |
| CA | CB | HB3 | 106.1° | 109.5° |
| HB2 | CB | HB3 | 112.6° | 109.5° |
| C07 | C06 | H06 | 105.8° | 109.5° |
| C07 | C06 | H06A | 105.8° | 109.5° |
| C06 | C07 | C08 | 120.7° | 119.5° |
| C06 | C07 | C11 | 119.7° | 119.5° |
| H06 | C06 | H06A | 112.9° | 109.5° |
| C08 | C07 | C11 | 119.6° | 121.0° |
| C07 | C08 | C09 | 119.3° | 121.0° |
| C07 | C08 | H08 | 120.4° | 119.5° |
| C07 | C11 | C12 | 120.8° | 119.7° |
| C07 | C11 | H11 | 119.6° | 120.1° |
| C09 | C08 | H08 | 120.3° | 119.5° |
| C08 | C09 | C10 | 121.7° | 119.6° |
| C08 | C09 | H09 | 119.2° | 120.2° |
| C10 | C09 | H09 | 119.2° | 120.2° |
| C09 | C10 | C12 | 118.9° | 119.4° |
| C09 | C10 | C13 | 120.9° | 121.3° |
| C12 | C10 | C13 | 120.1° | 119.3° |
| C10 | C12 | C11 | 119.7° | 119.3° |
| C10 | C13 | C14 | 120.3° | 119.7° |
| C10 | C13 | H13 | 119.9° | 120.1° |
| C12 | C11 | H11 | 119.6° | 120.2° |
| C14 | C13 | H13 | 119.9° | 120.2° |
| C13 | C14 | C15 | 119.3° | 121.0° |
| C13 | C14 | H14 | 120.3° | 119.5° |
| C15 | C14 | H14 | 120.4° | 119.5° |
| C14 | C15 | H15 | 120.0° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C16 | C15 | H16 | 180.0° | 179.8° |
| C16 | C12 | C11 | C07 | 179.2° | 180.0° |
| C16 | C12 | C10 | C09 | 180.0° | 180.0° |
| C16 | C12 | C10 | C11 | 178.8° | 180.0° |
| C16 | C12 | C10 | C13 | 0.2° | 0.0° |
| C16 | C12 | C11 | H11 | 0.8° | 0.0° |
| C12 | C16 | C15 | C14 | 0.2° | 0.2° |
| C12 | C16 | C15 | H15 | 179.8° | 179.7° |
| C15 | C16 | C12 | C10 | 0.5° | 0.0° |
| C15 | C16 | C12 | C11 | 179.3° | 180.0° |
| C16 | C15 | C14 | C13 | 1.3° | 0.5° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | H14 | 178.7° | 180.0° |
| H16 | C16 | C12 | C10 | 179.5° | 179.8° |
| H16 | C16 | C12 | C11 | 0.7° | 0.2° |
| H16 | C16 | C15 | C14 | 179.8° | 180.0° |
| H16 | C16 | C15 | H15 | 0.2° | 0.1° |
| CA | N | C02 | H2 | 180.0° | 180.0° |
| N | CA | CB | SG | 71.5° | 60.0° |
| CA | N | C02 | C01 | 177.1° | 180.0° |
| N | CA | C | OXT | 34.1° | 180.0° |
| CA | N | C02 | O03 | 1.7° | 0.1° |
| N | CA | C | O | 146.8° | 0.0° |
| N | CA | C | CB | 128.8° | 120.0° |
| N | CA | C | HA | 117.2° | 120.0° |
| N | CA | CB | HA | 116.0° | 120.0° |
| N | CA | CB | HB2 | 48.5° | 180.0° |
| N | CA | CB | HB3 | 168.5° | 60.0° |
| N | C02 | C01 | O05 | 8.1° | 0.1° |
| N | C02 | C01 | O03 | 178.8° | 179.9° |
| N | C02 | C01 | O04 | 174.0° | 180.0° |
| C02 | N | CA | C | 163.0° | 85.0° |
| C02 | N | CA | CB | 70.9° | 155.0° |
| C02 | N | CA | HA | 42.4° | 35.0° |
| H2 | N | C02 | C01 | 2.9° | 0.1° |
| H2 | N | C02 | O03 | 178.3° | 180.0° |
| H2 | N | CA | C | 17.0° | 95.0° |
| H2 | N | CA | CB | 109.1° | 25.0° |
| H2 | N | CA | HA | 137.6° | 145.0° |
| O05 | C01 | C02 | O04 | 177.8° | 179.9° |
| O05 | C01 | C02 | O03 | 170.7° | 180.0° |
| O05 | C01 | O04 | HO04 | 0.0° | 0.1° |
| SG | CB | CA | C | 52.3° | 180.0° |
| SG | CB | CA | HB2 | 120.0° | 120.0° |
| SG | CB | CA | HB3 | 120.0° | 120.0° |
| SG | CB | CA | HA | 172.4° | 60.0° |
| SG | CB | HB2 | HB3 | 115.6° | 120.0° |
| CB | SG | C06 | C07 | 63.6° | 180.0° |
| CB | SG | C06 | H06 | 176.4° | 60.0° |
| CB | SG | C06 | H06A | 56.4° | 60.0° |
| C06 | SG | CB | CA | 140.9° | 180.0° |
| C06 | SG | CB | HB2 | 20.9° | 60.0° |
| C06 | SG | CB | HB3 | 99.1° | 60.0° |
| SG | C06 | C07 | H06 | 120.0° | 120.0° |
| SG | C06 | C07 | H06A | 120.0° | 120.0° |
| SG | C06 | H06 | H06A | 115.3° | 119.9° |
| SG | C06 | C07 | C08 | 26.2° | 90.0° |
| SG | C06 | C07 | C11 | 156.4° | 90.0° |
| C02 | C01 | O04 | HO04 | 177.7° | 180.0° |
| O04 | C01 | C02 | O03 | 7.1° | 0.1° |
| OXT | C | O | CA | 179.1° | 180.0° |
| OXT | C | CA | CB | 162.9° | 60.0° |
| OXT | C | CA | HA | 83.1° | 60.0° |
| HXT | OXT | C | O | 0.0° | 0.0° |
| HXT | OXT | C | CA | 179.1° | 180.0° |
| O | C | CA | CB | 18.0° | 120.0° |
| O | C | CA | HA | 96.0° | 120.0° |
| C | CA | CB | HA | 120.1° | 119.9° |
| C | CA | CB | HB2 | 172.3° | 60.0° |
| C | CA | CB | HB3 | 67.7° | 60.0° |
| CA | CB | HB2 | HB3 | 115.6° | 120.0° |
| HA | CA | CB | HB2 | 67.6° | 60.0° |
| HA | CA | CB | HB3 | 52.5° | 180.0° |
| C07 | C06 | H06 | H06A | 115.3° | 120.1° |
| C06 | C07 | C08 | C11 | 177.4° | 179.9° |
| C06 | C07 | C08 | C09 | 177.8° | 180.0° |
| C06 | C07 | C08 | H08 | 2.2° | 0.1° |
| C06 | C07 | C11 | C12 | 177.8° | 180.0° |
| C06 | C07 | C11 | H11 | 2.2° | 0.0° |
| H06 | C06 | C07 | C08 | 93.8° | 150.1° |
| H06 | C06 | C07 | C11 | 83.6° | 30.0° |
| H06A | C06 | C07 | C08 | 146.2° | 30.0° |
| H06A | C06 | C07 | C11 | 36.4° | 150.1° |
| C07 | C08 | C09 | H08 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.4° | 0.1° |
| C07 | C08 | C09 | H09 | 179.6° | 179.9° |
| C08 | C07 | C11 | C12 | 0.3° | 0.1° |
| C08 | C07 | C11 | H11 | 179.7° | 180.0° |
| C11 | C07 | C08 | C09 | 0.4° | 0.1° |
| C11 | C07 | C08 | H08 | 179.7° | 180.0° |
| C07 | C11 | C12 | C10 | 0.4° | 0.0° |
| C07 | C11 | C12 | H11 | 180.0° | 179.9° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | C12 | 1.2° | 0.0° |
| C08 | C09 | C10 | C13 | 179.0° | 180.0° |
| H08 | C08 | C09 | C10 | 179.6° | 180.0° |
| H08 | C08 | C09 | H09 | 0.4° | 0.0° |
| C09 | C10 | C12 | C13 | 179.9° | 180.0° |
| C09 | C10 | C12 | C11 | 1.2° | 0.0° |
| C09 | C10 | C13 | C14 | 179.0° | 179.7° |
| C09 | C10 | C13 | H13 | 1.0° | 0.0° |
| H09 | C09 | C10 | C12 | 178.8° | 180.0° |
| H09 | C09 | C10 | C13 | 1.0° | 0.0° |
| C10 | C12 | C11 | H11 | 179.5° | 180.0° |
| C12 | C10 | C13 | C14 | 0.9° | 0.3° |
| C12 | C10 | C13 | H13 | 179.1° | 180.0° |
| C13 | C10 | C12 | C11 | 179.0° | NaN° |
| C10 | C13 | C14 | H13 | 180.0° | 179.7° |
| C10 | C13 | C14 | C15 | 1.6° | 0.5° |
| C10 | C13 | C14 | H14 | 178.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.5° |
| C13 | C14 | C15 | H15 | 178.7° | 179.5° |
| H13 | C13 | C14 | C15 | 178.4° | 179.8° |
| H13 | C13 | C14 | H14 | 1.6° | 0.2° |
| H14 | C14 | C15 | H15 | 1.3° | 0.1° |
