3TY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.46Å | 1.47Å | |
| N | H | sing | 1.00Å | 0.86Å | |
| N | H2 | sing | 1.00Å | 1.02Å | |
| CA | C | sing | 1.52Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.10Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | OXT | sing | 1.36Å | 28.42Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å | |
| CB | C1 | sing | 1.50Å | 1.50Å | |
| CB | HB2 | sing | 1.10Å | 1.09Å | |
| CB | HB1 | sing | 1.10Å | 1.09Å | |
| C1 | C2 | sing | 1.49Å | 1.50Å | |
| C1 | C6 | doub | 1.34Å | 1.40Å | |
| C2 | O2 | doub | 1.23Å | 1.25Å | |
| C2 | C3 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | doub | 1.34Å | 1.39Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | O4 | sing | 1.38Å | 1.33Å | |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| O4 | HD | sing | 0.96Å | 0.95Å | |
| C5 | N5 | doub | 1.30Å | 1.35Å | |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| N5 | NB1 | sing | 1.35Å | 1.35Å | |
| NB1 | CT3 | sing | 1.45Å | 1.48Å | |
| NB1 | HNB | sing | 1.02Å | 0.99Å | |
| CT3 | CT4 | sing | 1.50Å | 1.52Å | |
| CT3 | HT31 | sing | 1.10Å | 1.12Å | |
| CT3 | HT32 | sing | 1.09Å | 1.12Å | |
| CT4 | CT5 | doub | 1.39Å | 1.41Å | Aromatic |
| CT4 | CT9 | sing | 1.39Å | 1.40Å | Aromatic |
| CT5 | CT6 | sing | 1.40Å | 1.39Å | Aromatic |
| CT5 | HB8 | sing | 1.09Å | 1.08Å | |
| CT6 | CT7 | doub | 1.39Å | 1.41Å | Aromatic |
| CT6 | HB7 | sing | 1.09Å | 1.08Å | |
| CT7 | CT8 | sing | 1.40Å | 1.40Å | Aromatic |
| CT7 | HB6 | sing | 1.09Å | 1.08Å | |
| CT8 | CT9 | doub | 1.39Å | 1.40Å | Aromatic |
| CT8 | HB5 | sing | 1.09Å | 1.08Å | |
| CT9 | HB4 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 116.1° | 118.0° |
| CA | N | H2 | 109.8° | 118.0° |
| N | CA | C | 114.1° | 106.3° |
| N | CA | CB | 114.5° | 110.2° |
| N | CA | HA | 109.5° | 109.7° |
| H | N | H2 | 109.8° | 122.5° |
| C | CA | CB | 101.0° | 112.9° |
| C | CA | HA | 109.3° | 108.3° |
| CA | C | O | 122.7° | 125.2° |
| CA | C | OXT | 48.6° | 112.0° |
| CB | CA | HA | 108.1° | 109.5° |
| CA | CB | C1 | 114.5° | 112.2° |
| CA | CB | HB2 | 109.4° | 111.1° |
| CA | CB | HB1 | 108.6° | 110.3° |
| O | C | OXT | 91.4° | 122.8° |
| C | OXT | HXT | 48.6° | 114.7° |
| C1 | CB | HB2 | 108.3° | 108.6° |
| C1 | CB | HB1 | 108.7° | 107.5° |
| CB | C1 | C2 | 119.1° | 117.2° |
| CB | C1 | C6 | 120.5° | 122.8° |
| HB2 | CB | HB1 | 107.1° | 106.9° |
| C2 | C1 | C6 | 120.4° | 120.0° |
| C1 | C2 | O2 | 123.1° | 122.0° |
| C1 | C2 | C3 | 117.9° | 117.7° |
| C1 | C6 | C5 | 120.8° | 122.4° |
| C1 | C6 | H6 | 119.8° | 120.7° |
| O2 | C2 | C3 | 119.0° | 120.3° |
| C2 | C3 | C4 | 121.6° | 122.0° |
| C2 | C3 | H3 | 119.1° | 117.0° |
| C4 | C3 | H3 | 119.3° | 121.0° |
| C3 | C4 | O4 | 120.2° | 120.6° |
| C3 | C4 | C5 | 121.0° | 120.6° |
| O4 | C4 | C5 | 118.8° | 118.8° |
| C4 | O4 | HD | 120.2° | 109.9° |
| C4 | C5 | N5 | 116.7° | 120.8° |
| C4 | C5 | C6 | 118.2° | 117.3° |
| N5 | C5 | C6 | 125.0° | 122.0° |
| C5 | N5 | NB1 | 125.8° | 112.6° |
| C5 | C6 | H6 | 119.4° | 116.9° |
| N5 | NB1 | CT3 | 110.1° | 115.5° |
| N5 | NB1 | HNB | 109.1° | 111.7° |
| CT3 | NB1 | HNB | 108.7° | 110.3° |
| NB1 | CT3 | CT4 | 112.6° | 112.0° |
| NB1 | CT3 | HT31 | 111.1° | 107.9° |
| NB1 | CT3 | HT32 | 111.1° | 107.8° |
| CT4 | CT3 | HT31 | 111.0° | 110.7° |
| CT4 | CT3 | HT32 | 111.1° | 111.0° |
| CT3 | CT4 | CT5 | 120.2° | 119.6° |
| CT3 | CT4 | CT9 | 121.0° | 119.6° |
| HT31 | CT3 | HT32 | 99.3° | 107.3° |
| CT5 | CT4 | CT9 | 118.8° | 120.7° |
| CT4 | CT5 | CT6 | 120.0° | 119.6° |
| CT4 | CT5 | HB8 | 120.0° | 120.9° |
| CT4 | CT9 | CT8 | 121.7° | 119.7° |
| CT4 | CT9 | HB4 | 119.2° | 120.8° |
| CT6 | CT5 | HB8 | 120.1° | 119.5° |
| CT5 | CT6 | CT7 | 120.9° | 120.0° |
| CT5 | CT6 | HB7 | 119.2° | 119.9° |
| CT7 | CT6 | HB7 | 119.8° | 120.0° |
| CT6 | CT7 | CT8 | 119.1° | 120.0° |
| CT6 | CT7 | HB6 | 120.4° | 120.0° |
| CT8 | CT7 | HB6 | 120.4° | 119.9° |
| CT7 | CT8 | CT9 | 119.5° | 119.9° |
| CT7 | CT8 | HB5 | 120.3° | 120.0° |
| CT9 | CT8 | HB5 | 120.2° | 120.0° |
| CT8 | CT9 | HB4 | 119.1° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.3° | 165.9° |
| N | CA | C | CB | 123.3° | 120.8° |
| N | CA | C | HA | 123.0° | 117.8° |
| N | CA | CB | HA | 122.3° | 120.7° |
| N | CA | C | O | 31.5° | 32.2° |
| N | CA | C | OXT | 26.6° | 147.6° |
| N | CA | CB | C1 | 39.0° | 179.3° |
| N | CA | CB | HB2 | 82.8° | 57.5° |
| N | CA | CB | HB1 | 160.7° | 60.9° |
| H | N | CA | C | 94.0° | 32.7° |
| H | N | CA | CB | 21.7° | 155.3° |
| H | N | CA | HA | 143.2° | 84.1° |
| H2 | N | CA | C | 31.3° | 160.7° |
| H2 | N | CA | CB | 146.9° | 38.2° |
| H2 | N | CA | HA | 91.6° | 82.4° |
| C | CA | CB | HA | 114.6° | 120.8° |
| CA | C | O | OXT | 39.6° | 179.8° |
| CA | C | OXT | HXT | 180.0° | 179.8° |
| C | CA | CB | C1 | 162.0° | 60.7° |
| C | CA | CB | HB2 | 40.3° | 61.1° |
| C | CA | CB | HB1 | 76.2° | 179.5° |
| CB | CA | C | O | 91.8° | 88.6° |
| CB | CA | C | OXT | 150.0° | 91.6° |
| CA | CB | C1 | HB2 | 122.3° | 123.2° |
| CA | CB | C1 | HB1 | 121.7° | 121.4° |
| CA | CB | HB2 | HB1 | 117.5° | 120.4° |
| CA | CB | C1 | C2 | 78.3° | 86.8° |
| CA | CB | C1 | C6 | 102.0° | 93.2° |
| HA | CA | C | O | 154.5° | 150.0° |
| HA | CA | C | OXT | 96.3° | 29.8° |
| HA | CA | CB | C1 | 83.3° | 60.0° |
| HA | CA | CB | HB2 | 154.9° | 178.2° |
| HA | CA | CB | HB1 | 38.4° | 59.8° |
| O | C | OXT | HXT | 45.6° | 0.0° |
| C1 | CB | HB2 | HB1 | 117.1° | 115.8° |
| CB | C1 | C2 | C6 | 179.7° | 180.0° |
| CB | C1 | C2 | O2 | 0.0° | 0.0° |
| CB | C1 | C2 | C3 | 179.1° | 180.0° |
| CB | C1 | C6 | C5 | 178.9° | 180.0° |
| CB | C1 | C6 | H6 | 0.8° | 0.1° |
| HB2 | CB | C1 | C2 | 159.3° | 150.0° |
| HB2 | CB | C1 | C6 | 20.3° | 30.0° |
| HB1 | CB | C1 | C2 | 43.3° | 34.6° |
| HB1 | CB | C1 | C6 | 136.3° | 145.4° |
| C1 | C2 | O2 | C3 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | H6 | 178.9° | 179.9° |
| C6 | C1 | C2 | O2 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | N5 | 179.8° | 180.0° |
| C1 | C6 | C5 | H6 | 178.2° | 179.9° |
| O2 | C2 | C3 | C4 | 179.8° | 180.0° |
| O2 | C2 | C3 | H3 | 1.9° | 0.0° |
| C2 | C3 | C4 | H3 | 178.0° | 180.0° |
| C2 | C3 | C4 | O4 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C3 | C4 | O4 | C5 | 179.9° | 180.0° |
| C3 | C4 | O4 | HD | 180.0° | 6.8° |
| C3 | C4 | C5 | N5 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.0° |
| H3 | C3 | C4 | O4 | 0.5° | 0.0° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| O4 | C4 | C5 | N5 | 0.2° | 0.0° |
| O4 | C4 | C5 | C6 | 178.4° | 180.0° |
| C5 | C4 | O4 | HD | 0.1° | 173.2° |
| C4 | C5 | N5 | C6 | 178.5° | 180.0° |
| C4 | C5 | N5 | NB1 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| C5 | N5 | NB1 | CT3 | 154.2° | 172.9° |
| C5 | N5 | NB1 | HNB | 86.7° | 60.0° |
| N5 | C5 | C6 | H6 | 2.1° | 0.0° |
| C6 | C5 | N5 | NB1 | 1.6° | 0.0° |
| N5 | NB1 | CT3 | HNB | 119.4° | 127.8° |
| N5 | NB1 | CT3 | CT4 | 98.8° | 172.3° |
| N5 | NB1 | CT3 | HT31 | 26.4° | 65.7° |
| N5 | NB1 | CT3 | HT32 | 135.9° | 49.8° |
| NB1 | CT3 | CT4 | HT31 | 125.3° | 120.4° |
| NB1 | CT3 | CT4 | HT32 | 125.3° | 120.6° |
| NB1 | CT3 | HT31 | HT32 | 116.9° | 115.9° |
| NB1 | CT3 | CT4 | CT5 | 73.2° | 90.0° |
| NB1 | CT3 | CT4 | CT9 | 107.7° | 90.1° |
| HNB | NB1 | CT3 | CT4 | 141.8° | 59.9° |
| HNB | NB1 | CT3 | HT31 | 93.0° | 62.1° |
| HNB | NB1 | CT3 | HT32 | 16.5° | 177.6° |
| CT4 | CT3 | HT31 | HT32 | 116.9° | 121.2° |
| CT3 | CT4 | CT5 | CT9 | 179.1° | 179.9° |
| CT3 | CT4 | CT5 | CT6 | 178.9° | 179.9° |
| CT3 | CT4 | CT5 | HB8 | 0.3° | 0.0° |
| CT3 | CT4 | CT9 | CT8 | 179.3° | 180.0° |
| CT3 | CT4 | CT9 | HB4 | 0.9° | 0.0° |
| HT31 | CT3 | CT4 | CT5 | 52.0° | 30.4° |
| HT31 | CT3 | CT4 | CT9 | 127.0° | 149.5° |
| HT32 | CT3 | CT4 | CT5 | 161.5° | 149.4° |
| HT32 | CT3 | CT4 | CT9 | 17.6° | 30.5° |
| CT4 | CT5 | CT6 | HB8 | 179.2° | 180.0° |
| CT4 | CT5 | CT6 | CT7 | 0.3° | 0.1° |
| CT4 | CT5 | CT6 | HB7 | 179.9° | 180.0° |
| CT5 | CT4 | CT9 | CT8 | 0.3° | 0.1° |
| CT5 | CT4 | CT9 | HB4 | 180.0° | 180.0° |
| CT9 | CT4 | CT5 | CT6 | 0.2° | 0.0° |
| CT9 | CT4 | CT5 | HB8 | 179.3° | 180.0° |
| CT4 | CT9 | CT8 | CT7 | 0.6° | 0.0° |
| CT4 | CT9 | CT8 | HB4 | 179.8° | 180.0° |
| CT4 | CT9 | CT8 | HB5 | 179.8° | 180.0° |
| CT5 | CT6 | CT7 | HB7 | 179.6° | 179.9° |
| CT5 | CT6 | CT7 | CT8 | 0.0° | 0.1° |
| CT5 | CT6 | CT7 | HB6 | 179.3° | 180.0° |
| HB8 | CT5 | CT6 | CT7 | 179.4° | 180.0° |
| HB8 | CT5 | CT6 | HB7 | 0.9° | 0.1° |
| CT6 | CT7 | CT8 | HB6 | 179.2° | 180.0° |
| CT6 | CT7 | CT8 | CT9 | 0.5° | 0.0° |
| CT6 | CT7 | CT8 | HB5 | 179.9° | 179.9° |
| HB7 | CT6 | CT7 | CT8 | 179.6° | 180.0° |
| HB7 | CT6 | CT7 | HB6 | 0.4° | 0.1° |
| CT7 | CT8 | CT9 | HB5 | 179.6° | 180.0° |
| CT7 | CT8 | CT9 | HB4 | 179.7° | 180.0° |
| HB6 | CT7 | CT8 | CT9 | 179.7° | 180.0° |
| HB6 | CT7 | CT8 | HB5 | 0.7° | 0.0° |
| HB5 | CT8 | CT9 | HB4 | 0.1° | 0.0° |
