OTA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| N1 | C6 | sing | 1.47Å | 1.54Å | |
| N1 | H1 | sing | 1.01Å | 1.02Å | |
| C2 | C3 | sing | 1.50Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22A | sing | 1.09Å | 1.11Å | |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | S13 | sing | 1.77Å | 1.79Å | Aromatic |
| C4 | C5 | sing | 1.52Å | 1.50Å | |
| C4 | C15 | sing | 1.45Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| S13 | C14 | sing | 1.73Å | 1.71Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.33Å | Aromatic |
| C14 | N19 | sing | 1.38Å | 1.44Å | |
| C15 | C16 | sing | 1.46Å | 1.47Å | |
| C16 | O17 | sing | 1.35Å | 1.20Å | |
| C16 | O18 | doub | 1.22Å | 1.31Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| N19 | C20 | sing | 1.35Å | 1.34Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.49Å | 1.51Å | |
| C20 | O24 | doub | 1.21Å | 1.26Å | |
| C21 | O22 | sing | 1.35Å | 1.18Å | |
| C21 | O23 | doub | 1.21Å | 1.39Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.6° | 107.4° |
| C2 | N1 | H1 | 109.3° | 106.7° |
| N1 | C2 | C3 | 108.0° | 108.6° |
| N1 | C2 | H21 | 112.7° | 109.6° |
| N1 | C2 | H22A | 112.7° | 109.7° |
| C6 | N1 | H1 | 109.2° | 106.7° |
| N1 | C6 | C5 | 109.3° | 110.3° |
| N1 | C6 | H61 | 112.2° | 109.3° |
| N1 | C6 | H62 | 112.2° | 109.3° |
| C3 | C2 | H21 | 112.8° | 109.6° |
| C3 | C2 | H22A | 112.8° | 109.6° |
| C2 | C3 | C4 | 123.7° | 126.1° |
| C2 | C3 | S13 | 122.7° | 129.2° |
| H21 | C2 | H22A | 97.7° | 109.6° |
| C4 | C3 | S13 | 113.2° | 104.7° |
| C3 | C4 | C5 | 125.5° | 119.4° |
| C3 | C4 | C15 | 111.1° | 115.4° |
| C3 | S13 | C14 | 87.2° | 99.3° |
| C5 | C4 | C15 | 122.9° | 125.2° |
| C4 | C5 | C6 | 108.3° | 107.6° |
| C4 | C5 | H51 | 112.6° | 109.8° |
| C4 | C5 | H52 | 112.7° | 109.8° |
| C4 | C15 | C14 | 111.0° | 117.3° |
| C4 | C15 | C16 | 130.0° | 121.3° |
| C6 | C5 | H51 | 112.6° | 109.8° |
| C6 | C5 | H52 | 112.6° | 109.9° |
| C5 | C6 | H61 | 112.3° | 109.4° |
| C5 | C6 | H62 | 112.2° | 109.4° |
| H51 | C5 | H52 | 97.8° | 109.9° |
| H61 | C6 | H62 | 98.2° | 109.2° |
| S13 | C14 | C15 | 117.5° | 103.3° |
| S13 | C14 | N19 | 119.9° | 128.3° |
| C15 | C14 | N19 | 122.7° | 128.4° |
| C14 | C15 | C16 | 118.9° | 121.3° |
| C14 | N19 | C20 | 126.4° | 120.1° |
| C14 | N19 | H19 | 120.6° | 119.9° |
| C15 | C16 | O17 | 124.3° | 120.0° |
| C15 | C16 | O18 | 110.8° | 120.0° |
| O17 | C16 | O18 | 124.9° | 120.0° |
| C16 | O17 | H17 | 124.3° | 120.0° |
| C20 | N19 | H19 | 113.0° | 120.0° |
| N19 | C20 | C21 | 112.0° | 120.0° |
| N19 | C20 | O24 | 126.4° | 120.0° |
| C21 | C20 | O24 | 121.4° | 120.0° |
| C20 | C21 | O22 | 123.6° | 120.0° |
| C20 | C21 | O23 | 114.7° | 120.0° |
| O22 | C21 | O23 | 121.3° | 120.0° |
| C21 | O22 | H22 | 123.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 125.2° | 114.1° |
| N1 | C2 | C3 | H21 | 125.2° | 119.7° |
| N1 | C2 | C3 | H22A | 125.2° | 119.9° |
| N1 | C2 | H21 | H22A | 118.7° | 120.5° |
| N1 | C2 | C3 | C4 | 1.6° | 17.6° |
| N1 | C2 | C3 | S13 | 174.5° | 162.1° |
| C2 | N1 | C6 | C5 | 63.3° | 74.7° |
| C2 | N1 | C6 | H61 | 171.4° | 45.5° |
| C2 | N1 | C6 | H62 | 61.9° | 165.0° |
| C6 | N1 | C2 | C3 | 36.1° | 52.5° |
| C6 | N1 | C2 | H21 | 89.2° | 67.2° |
| C6 | N1 | C2 | H22A | 161.3° | 172.4° |
| N1 | C6 | C5 | C4 | 46.2° | 53.3° |
| N1 | C6 | C5 | H61 | 125.3° | 120.2° |
| N1 | C6 | C5 | H62 | 125.2° | 120.2° |
| N1 | C6 | C5 | H51 | 171.4° | 172.8° |
| N1 | C6 | C5 | H52 | 79.1° | 66.2° |
| N1 | C6 | H61 | H62 | 118.2° | 119.5° |
| H1 | N1 | C2 | C3 | 161.3° | 166.6° |
| H1 | N1 | C2 | H21 | 36.1° | 46.9° |
| H1 | N1 | C2 | H22A | 73.4° | 73.6° |
| H1 | N1 | C6 | C5 | 171.5° | 171.2° |
| H1 | N1 | C6 | H61 | 46.2° | 68.6° |
| H1 | N1 | C6 | H62 | 63.3° | 50.9° |
| C3 | C2 | H21 | H22A | 118.8° | 120.4° |
| C2 | C3 | C4 | S13 | 173.5° | 179.8° |
| C2 | C3 | C4 | C5 | 13.4° | 0.3° |
| C2 | C3 | C4 | C15 | 175.2° | 179.4° |
| C2 | C3 | S13 | C14 | 175.8° | 179.7° |
| H21 | C2 | C3 | C4 | 126.8° | 102.1° |
| H21 | C2 | C3 | S13 | 60.3° | 78.2° |
| H22A | C2 | C3 | C4 | 123.6° | 137.5° |
| H22A | C2 | C3 | S13 | 49.3° | 42.2° |
| C3 | C4 | C5 | C15 | 170.5° | 179.7° |
| C3 | C4 | C5 | C6 | 13.0° | 16.5° |
| C3 | C4 | C5 | H51 | 138.2° | 136.0° |
| C3 | C4 | C5 | H52 | 112.3° | 103.1° |
| C4 | C3 | S13 | C14 | 2.2° | 0.0° |
| C3 | C4 | C15 | C14 | 0.1° | 0.7° |
| C3 | C4 | C15 | C16 | 177.0° | 179.6° |
| S13 | C3 | C4 | C5 | 173.2° | 179.9° |
| S13 | C3 | C4 | C15 | 1.7° | 0.4° |
| C3 | S13 | C14 | C15 | 2.3° | 0.3° |
| C3 | S13 | C14 | N19 | 178.2° | 179.9° |
| C4 | C5 | C6 | H51 | 125.2° | 119.5° |
| C4 | C5 | C6 | H52 | 125.3° | 119.5° |
| C4 | C5 | H51 | H52 | 118.6° | 120.9° |
| C4 | C5 | C6 | H61 | 171.5° | 66.9° |
| C4 | C5 | C6 | H62 | 79.1° | 173.5° |
| C5 | C4 | C15 | C14 | 171.8° | 179.6° |
| C5 | C4 | C15 | C16 | 11.3° | 0.1° |
| C15 | C4 | C5 | C6 | 157.5° | 163.8° |
| C15 | C4 | C5 | H51 | 32.3° | 44.3° |
| C15 | C4 | C5 | H52 | 77.2° | 76.7° |
| C4 | C15 | C14 | S13 | 1.8° | 0.6° |
| C4 | C15 | C14 | C16 | 177.3° | 179.7° |
| C4 | C15 | C14 | N19 | 178.7° | 179.8° |
| C4 | C15 | C16 | O17 | 165.1° | 90.0° |
| C4 | C15 | C16 | O18 | 13.6° | 90.0° |
| C6 | C5 | H51 | H52 | 118.6° | 121.0° |
| C5 | C6 | H61 | H62 | 118.2° | 119.7° |
| H51 | C5 | C6 | H61 | 63.3° | 52.6° |
| H51 | C5 | C6 | H62 | 46.2° | 67.0° |
| H52 | C5 | C6 | H61 | 46.2° | 173.6° |
| H52 | C5 | C6 | H62 | 155.7° | 54.0° |
| S13 | C14 | C15 | N19 | 179.6° | 179.7° |
| S13 | C14 | C15 | C16 | 175.6° | 179.7° |
| S13 | C14 | N19 | C20 | 5.2° | 0.0° |
| S13 | C14 | N19 | H19 | 174.8° | 179.9° |
| C14 | C15 | C16 | O17 | 18.1° | 89.7° |
| C14 | C15 | C16 | O18 | 163.1° | 90.2° |
| C15 | C14 | N19 | C20 | 174.3° | 179.6° |
| C15 | C14 | N19 | H19 | 5.7° | 0.3° |
| N19 | C14 | C15 | C16 | 4.0° | 0.0° |
| C14 | N19 | C20 | H19 | 180.0° | 180.0° |
| C14 | N19 | C20 | C21 | 174.2° | 180.0° |
| C14 | N19 | C20 | O24 | 11.8° | 0.0° |
| C15 | C16 | O17 | O18 | 178.6° | 179.9° |
| C15 | C16 | O17 | H17 | 180.0° | 180.0° |
| O18 | C16 | O17 | H17 | 1.4° | 0.1° |
| N19 | C20 | C21 | O24 | 174.4° | 179.9° |
| N19 | C20 | C21 | O22 | 145.7° | 180.0° |
| N19 | C20 | C21 | O23 | 42.2° | 0.0° |
| H19 | N19 | C20 | C21 | 5.8° | 0.1° |
| H19 | N19 | C20 | O24 | 168.2° | 180.0° |
| C20 | C21 | O22 | O23 | 171.6° | 180.0° |
| C20 | C21 | O22 | H22 | 180.0° | 180.0° |
| O24 | C20 | C21 | O22 | 39.9° | 0.0° |
| O24 | C20 | C21 | O23 | 132.2° | 179.9° |
| O23 | C21 | O22 | H22 | 8.3° | 0.0° |
