TCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| C | OXT | sing | 1.34Å | 28.30Å | |
| CB | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C1 | C6 | doub | 1.34Å | 1.40Å | |
| C2 | O2 | doub | 1.22Å | 1.27Å | |
| C2 | C3 | sing | 1.41Å | 1.49Å | |
| C3 | C4 | doub | 1.35Å | 1.40Å | |
| C4 | O4 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | N5 | doub | 1.30Å | 1.36Å | |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| N5 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.51Å | 1.48Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CA | C | 114.3° | 109.5° |
| N | CA | CB | 110.8° | 109.5° |
| CA | N | H | 109.5° | 111.1° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 103.4° | 109.4° |
| C | CA | CB | 103.1° | 109.5° |
| CA | C | O | 121.3° | 120.0° |
| CA | C | OXT | 47.3° | 120.0° |
| C | CA | HA | 111.1° | 109.5° |
| CA | CB | C1 | 115.1° | 109.5° |
| CB | CA | HA | 114.5° | 109.4° |
| CA | CB | HB2 | 107.6° | 109.4° |
| CA | CB | HB3 | 107.6° | 109.5° |
| O | C | OXT | 92.8° | 120.0° |
| C | OXT | HXT | 90.0° | 117.0° |
| CB | C1 | C2 | 120.3° | 119.8° |
| CB | C1 | C6 | 119.1° | 119.9° |
| C1 | CB | HB2 | 107.6° | 109.5° |
| C1 | CB | HB3 | 107.7° | 109.5° |
| C2 | C1 | C6 | 120.6° | 120.3° |
| C1 | C2 | O2 | 120.2° | 119.5° |
| C1 | C2 | C3 | 118.7° | 120.9° |
| C1 | C6 | C5 | 120.5° | 119.4° |
| C1 | C6 | H6 | 119.8° | 120.3° |
| O2 | C2 | C3 | 121.1° | 119.6° |
| C2 | C3 | C4 | 120.6° | 120.7° |
| C2 | C3 | H3 | 119.7° | 119.7° |
| C3 | C4 | O4 | 122.2° | 120.2° |
| C3 | C4 | C5 | 120.5° | 119.6° |
| C4 | C3 | H3 | 119.7° | 119.6° |
| O4 | C4 | C5 | 117.3° | 120.2° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | N5 | 117.7° | 120.4° |
| C4 | C5 | C6 | 119.2° | 119.1° |
| N5 | C5 | C6 | 123.1° | 120.5° |
| C5 | N5 | C7 | 121.9° | 120.0° |
| C5 | N5 | HN5 | 119.0° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.3° |
| N5 | C7 | C9 | 119.1° | 117.5° |
| N5 | C7 | C8 | 106.0° | 117.5° |
| C7 | N5 | HN5 | 119.1° | 120.1° |
| N5 | C7 | H7 | 98.7° | 115.6° |
| C9 | C7 | C8 | 60.0° | 60.0° |
| C7 | C9 | C8 | 60.6° | 60.0° |
| C9 | C7 | H7 | 130.1° | 117.5° |
| C7 | C9 | H92 | 130.6° | 117.5° |
| C7 | C9 | H91 | 130.6° | 117.5° |
| C7 | C8 | C9 | 59.4° | 60.0° |
| C7 | C8 | C10 | 110.2° | 117.4° |
| C8 | C7 | H7 | 141.1° | 117.6° |
| C7 | C8 | H8 | 140.0° | 117.5° |
| C9 | C8 | C10 | 120.7° | 117.5° |
| C8 | C9 | H92 | 130.6° | 117.5° |
| C8 | C9 | H91 | 130.6° | 117.5° |
| C9 | C8 | H8 | 131.1° | 117.5° |
| C8 | C10 | C11 | 121.6° | 120.0° |
| C8 | C10 | C15 | 118.5° | 120.0° |
| C10 | C8 | H8 | 95.5° | 115.6° |
| C11 | C10 | C15 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C10 | C15 | C14 | 119.9° | 120.0° |
| C10 | C15 | H15 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| H | N | H2 | 109.4° | 110.9° |
| HB2 | CB | HB3 | 111.2° | 109.5° |
| H92 | C9 | H91 | 82.2° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CA | C | CB | 120.3° | 120.1° |
| N | CA | C | HA | 116.5° | 120.0° |
| N | CA | CB | HA | 116.5° | 119.9° |
| N | CA | C | O | 33.4° | 20.0° |
| N | CA | C | OXT | 27.6° | 160.0° |
| N | CA | CB | C1 | 44.8° | 64.9° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | HB2 | 75.2° | 55.0° |
| N | CA | CB | HB3 | 164.8° | 175.1° |
| C | CA | CB | HA | 120.8° | 120.0° |
| CA | C | O | OXT | 40.0° | 180.0° |
| C | CA | CB | C1 | 167.5° | 175.0° |
| C | CA | N | H | 180.0° | 63.9° |
| C | CA | N | H2 | 60.0° | 60.0° |
| C | CA | CB | HB2 | 47.5° | 65.1° |
| C | CA | CB | HB3 | 72.5° | 55.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| CB | CA | C | O | 87.0° | 100.0° |
| CB | CA | C | OXT | 148.0° | 80.0° |
| CA | CB | C1 | HB2 | 120.0° | 119.9° |
| CA | CB | C1 | HB3 | 120.0° | 120.0° |
| CA | CB | C1 | C2 | 82.1° | 85.0° |
| CA | CB | C1 | C6 | 98.9° | 94.7° |
| CB | CA | N | H | 64.1° | 176.1° |
| CB | CA | N | H2 | 176.0° | 60.0° |
| CA | CB | HB2 | HB3 | 117.7° | 120.0° |
| O | C | CA | HA | 149.9° | 140.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| OXT | C | CA | HA | 88.9° | 40.0° |
| CB | C1 | C2 | C6 | 178.9° | 179.8° |
| CB | C1 | C2 | O2 | 2.2° | 0.0° |
| CB | C1 | C2 | C3 | 179.4° | 180.0° |
| CB | C1 | C6 | C5 | 179.1° | 179.7° |
| C1 | CB | CA | HA | 71.7° | 55.0° |
| C1 | CB | HB2 | HB3 | 117.7° | 120.0° |
| CB | C1 | C6 | H6 | 0.9° | 0.0° |
| C1 | C2 | O2 | C3 | 178.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | CB | HB2 | 157.8° | 155.0° |
| C2 | C1 | CB | HB3 | 37.8° | 35.0° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C6 | C1 | C2 | O2 | 178.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | N5 | 179.8° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C6 | C1 | CB | HB2 | 21.1° | 25.2° |
| C6 | C1 | CB | HB3 | 141.1° | 145.3° |
| O2 | C2 | C3 | C4 | 179.1° | 180.0° |
| O2 | C2 | C3 | H3 | 0.9° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O4 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C4 | O4 | C5 | 179.9° | 179.9° |
| C3 | C4 | C5 | N5 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | O4 | HO4 | 180.0° | 0.0° |
| O4 | C4 | C5 | N5 | 0.2° | 0.1° |
| O4 | C4 | C5 | C6 | 179.5° | 179.7° |
| O4 | C4 | C3 | H3 | 0.8° | 0.0° |
| C4 | C5 | N5 | C6 | 179.7° | 179.8° |
| C4 | C5 | N5 | C7 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C5 | C4 | O4 | HO4 | 0.2° | 179.9° |
| C4 | C5 | N5 | HN5 | 0.3° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | N5 | C7 | HN5 | 180.0° | 179.9° |
| C5 | N5 | C7 | C9 | 137.1° | 171.4° |
| C5 | N5 | C7 | C8 | 158.7° | 120.0° |
| C5 | N5 | C7 | H7 | 9.1° | 25.8° |
| N5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C6 | C5 | N5 | C7 | 0.6° | 0.2° |
| C6 | C5 | N5 | HN5 | 179.4° | 179.7° |
| N5 | C7 | C9 | C8 | 92.4° | 107.5° |
| N5 | C7 | C9 | H7 | 134.0° | 144.9° |
| N5 | C7 | C8 | H7 | 127.3° | 145.1° |
| N5 | C7 | C8 | C10 | 130.8° | 145.0° |
| N5 | C7 | C9 | H92 | 147.5° | 145.0° |
| N5 | C7 | C9 | H91 | 27.6° | 0.0° |
| N5 | C7 | C8 | H8 | 4.1° | 0.1° |
| C9 | C7 | C8 | H7 | 118.0° | 107.4° |
| C7 | C9 | C8 | H92 | 120.0° | 107.5° |
| C7 | C9 | C8 | H91 | 120.0° | 107.5° |
| C9 | C7 | C8 | C10 | 114.5° | 107.5° |
| C9 | C7 | N5 | HN5 | 42.9° | 8.7° |
| C7 | C9 | H92 | H91 | 138.4° | 145.7° |
| C9 | C7 | C8 | H8 | 118.9° | 107.5° |
| C7 | C8 | C10 | H8 | 148.8° | 145.6° |
| C7 | C8 | C10 | C11 | 84.9° | 120.0° |
| C7 | C8 | C10 | C15 | 94.2° | 59.8° |
| C8 | C7 | N5 | HN5 | 21.2° | 59.9° |
| C9 | C8 | C10 | H8 | 145.6° | 145.8° |
| C9 | C8 | C10 | C11 | 19.3° | 171.4° |
| C9 | C8 | C10 | C15 | 159.8° | 8.8° |
| C8 | C9 | H92 | H91 | 138.4° | 145.6° |
| C8 | C10 | C11 | C15 | 179.1° | 179.8° |
| C8 | C10 | C11 | C12 | 179.4° | 179.9° |
| C8 | C10 | C15 | C14 | 179.8° | 179.7° |
| C10 | C8 | C7 | H7 | 3.5° | 0.1° |
| C10 | C8 | C9 | H92 | 23.4° | 0.1° |
| C10 | C8 | C9 | H91 | 143.4° | 145.0° |
| C8 | C10 | C11 | H11 | 0.6° | 0.0° |
| C8 | C10 | C15 | H15 | 0.2° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C15 | C14 | 0.7° | 0.5° |
| C11 | C10 | C8 | H8 | 126.3° | 25.6° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C15 | H15 | 179.3° | 179.8° |
| C15 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C15 | C14 | C13 | 1.0° | 0.4° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C15 | C10 | C8 | H8 | 54.6° | 154.6° |
| C15 | C10 | C11 | H11 | 179.7° | 179.8° |
| C10 | C15 | C14 | H14 | 179.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.2° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.1° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C13 | C12 | H12 | 179.5° | 180.0° |
| C13 | C14 | C15 | H15 | 179.0° | 179.8° |
| C15 | C14 | C13 | H13 | 179.1° | 179.8° |
| H | N | CA | HA | 59.1° | 56.1° |
| H2 | N | CA | HA | 60.8° | 180.0° |
| HA | CA | CB | HB2 | 168.3° | 175.0° |
| HA | CA | CB | HB3 | 48.3° | 65.0° |
| HN5 | N5 | C7 | H7 | 170.9° | 154.2° |
| H7 | C7 | C9 | H92 | 13.5° | 0.1° |
| H7 | C7 | C9 | H91 | 106.4° | 144.9° |
| H7 | C7 | C8 | H8 | 123.2° | 145.1° |
| H92 | C9 | C8 | H8 | 108.3° | 145.0° |
| H91 | C9 | C8 | H8 | 11.7° | 0.1° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H12 | C12 | C13 | H13 | 0.5° | 0.0° |
| H13 | C13 | C14 | H14 | 0.9° | 0.0° |
| H14 | C14 | C15 | H15 | 1.0° | 0.0° |
