31Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.25Å | |
| C02 | O03 | sing | 1.35Å | 1.25Å | |
| C02 | C04 | sing | 1.48Å | 1.51Å | |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | HG | sing | 2.10Å | 2.22Å | |
| C07 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| SG | CB | sing | 1.81Å | 1.75Å | |
| CB | CA | sing | 1.53Å | 1.50Å | |
| CA | N | sing | 1.47Å | 1.41Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| HG | SG | sing | 2.35Å | 2.59Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.34Å | 65.52Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 122.8° | 120.0° |
| O01 | C02 | C04 | 118.7° | 120.0° |
| O03 | C02 | C04 | 118.4° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | C05 | 118.3° | 120.1° |
| C02 | C04 | C16 | 120.0° | 120.1° |
| C05 | C04 | C16 | 121.7° | 119.7° |
| C04 | C05 | C06 | 118.3° | 119.8° |
| C04 | C05 | H4 | 120.9° | 120.1° |
| C04 | C16 | C15 | 120.9° | 119.8° |
| C04 | C16 | H12 | 119.5° | 120.1° |
| C05 | C06 | C07 | 119.3° | 120.2° |
| C06 | C05 | H4 | 120.8° | 120.1° |
| C05 | C06 | H3 | 120.3° | 119.9° |
| C06 | C07 | HG | 110.0° | 119.9° |
| C06 | C07 | C15 | 123.7° | 120.3° |
| C07 | C06 | H3 | 120.3° | 119.9° |
| HG | C07 | C15 | 126.2° | 119.8° |
| C07 | HG | SG | 149.0° | 180.0° |
| C07 | C15 | C16 | 116.0° | 120.2° |
| C07 | C15 | H11 | 122.0° | 119.9° |
| SG | CB | CA | 109.7° | 109.4° |
| CB | SG | HG | 106.8° | 103.0° |
| SG | CB | HB1 | 109.4° | 109.5° |
| SG | CB | HB2 | 109.4° | 109.5° |
| CB | CA | N | 100.9° | 109.5° |
| CB | CA | C | 112.4° | 109.4° |
| CA | CB | HB1 | 109.4° | 109.5° |
| CA | CB | HB2 | 109.4° | 109.5° |
| CB | CA | HA | 111.6° | 109.5° |
| N | CA | C | 106.7° | 109.5° |
| N | CA | HA | 113.2° | 109.5° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.5° | 111.0° |
| CA | C | O | 119.2° | 120.0° |
| C | CA | HA | 111.5° | 109.5° |
| CA | C | OXT | 50.1° | 120.0° |
| O | C | OXT | 140.6° | 120.0° |
| C16 | C15 | H11 | 122.0° | 119.9° |
| C15 | C16 | H12 | 119.5° | 120.1° |
| HB1 | CB | HB2 | 109.5° | 109.5° |
| H2 | N | H | 109.5° | 111.0° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.9° | 179.7° |
| O01 | C02 | C04 | C05 | 0.3° | 0.0° |
| O01 | C02 | C04 | C16 | 179.9° | 179.8° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | C05 | 179.6° | 179.7° |
| O03 | C02 | C04 | C16 | 0.3° | 0.5° |
| C02 | C04 | C05 | C16 | 179.8° | 179.8° |
| C02 | C04 | C05 | C06 | 179.9° | 180.0° |
| C02 | C04 | C16 | C15 | 179.8° | 179.7° |
| C04 | C02 | O03 | H1 | 179.9° | 179.7° |
| C02 | C04 | C05 | H4 | 0.1° | 0.0° |
| C02 | C04 | C16 | H12 | 0.2° | 0.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.6° | 0.0° |
| C05 | C04 | C16 | C15 | 0.4° | 0.5° |
| C04 | C05 | C06 | H3 | 178.4° | 179.9° |
| C05 | C04 | C16 | H12 | 179.6° | 179.7° |
| C16 | C04 | C05 | C06 | 0.3° | 0.2° |
| C04 | C16 | C15 | C07 | 1.8° | 0.5° |
| C04 | C16 | C15 | H12 | 180.0° | 179.8° |
| C16 | C04 | C05 | H4 | 179.7° | 179.8° |
| C04 | C16 | C15 | H11 | 178.2° | 179.7° |
| C05 | C06 | C07 | H3 | 180.0° | 179.9° |
| C05 | C06 | C07 | HG | 179.2° | 180.0° |
| C05 | C06 | C07 | C15 | 3.3° | 0.0° |
| C06 | C07 | HG | C15 | 175.8° | 180.0° |
| C06 | C07 | C15 | C16 | 3.3° | 0.3° |
| C06 | C07 | HG | SG | 140.5° | 28.5° |
| C07 | C06 | C05 | H4 | 178.4° | 180.0° |
| C06 | C07 | C15 | H11 | 176.8° | 180.0° |
| C07 | HG | SG | CB | 59.2° | 151.5° |
| HG | C07 | C15 | C16 | 178.5° | 179.7° |
| HG | C07 | C06 | H3 | 0.8° | 0.1° |
| HG | C07 | C15 | H11 | 1.6° | 0.1° |
| C07 | C15 | C16 | H11 | 180.0° | 179.8° |
| C15 | C07 | HG | SG | 43.8° | 151.5° |
| C15 | C07 | C06 | H3 | 176.7° | 179.9° |
| C07 | C15 | C16 | H12 | 178.2° | 179.7° |
| SG | CB | CA | HB1 | 120.0° | 120.0° |
| SG | CB | CA | HB2 | 120.0° | 120.0° |
| SG | CB | CA | N | 174.6° | 60.0° |
| SG | CB | CA | C | 72.0° | 180.0° |
| SG | CB | HB1 | HB2 | 119.9° | 120.0° |
| SG | CB | CA | HA | 54.2° | 60.0° |
| CB | CA | N | C | 117.6° | 120.0° |
| CB | CA | N | HA | 119.3° | 120.0° |
| CB | CA | C | HA | 126.2° | 120.0° |
| CB | CA | C | O | 35.0° | 100.0° |
| CA | CB | SG | HG | 73.8° | 75.0° |
| CA | CB | HB1 | HB2 | 119.9° | 120.1° |
| CB | CA | N | H2 | 180.0° | 60.0° |
| CB | CA | N | H | 60.0° | 63.9° |
| CB | CA | C | OXT | 168.3° | 80.0° |
| N | CA | C | HA | 124.1° | 120.0° |
| N | CA | C | O | 74.7° | 20.0° |
| N | CA | CB | HB1 | 65.3° | 180.0° |
| N | CA | CB | HB2 | 54.6° | 60.0° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | C | OXT | 58.6° | 160.0° |
| CA | C | O | OXT | 61.6° | 180.0° |
| C | CA | CB | HB1 | 48.0° | 60.0° |
| C | CA | CB | HB2 | 168.0° | 60.0° |
| C | CA | N | H2 | 62.4° | 60.0° |
| C | CA | N | H | 57.6° | 176.1° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| O | C | CA | HA | 161.2° | 140.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| HG | SG | CB | HB1 | 46.2° | 165.0° |
| HG | SG | CB | HB2 | 166.2° | 45.0° |
| H4 | C05 | C06 | H3 | 1.6° | 0.0° |
| HB1 | CB | CA | HA | 174.2° | 60.0° |
| HB2 | CB | CA | HA | 65.8° | 180.0° |
| HA | CA | N | H2 | 60.7° | 180.0° |
| HA | CA | N | H | 179.3° | 56.0° |
| HA | CA | C | OXT | 65.5° | 40.0° |
| H11 | C15 | C16 | H12 | 1.8° | 0.1° |
