HTA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.58Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | O2 | doub | 1.21Å | 1.27Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | N2 | sing | 1.35Å | 1.37Å | |
| C4 | O3 | doub | 1.21Å | 1.16Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.57Å | |
| C9 | N2 | sing | 1.46Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | N3 | sing | 1.35Å | 1.34Å | |
| C10 | O4 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | O5 | sing | 1.36Å | 1.40Å | |
| C18 | N3 | sing | 1.46Å | 1.47Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C19 | O5 | sing | 1.43Å | 1.46Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| N1 | O1 | sing | 1.42Å | 1.53Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 115.5° | 120.0° |
| C2 | C1 | O2 | 122.4° | 120.0° |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C1 | C2 | H21 | 110.4° | 109.5° |
| C1 | C2 | H22 | 110.4° | 109.5° |
| N1 | C1 | O2 | 122.1° | 120.0° |
| C1 | N1 | O1 | 120.0° | 120.0° |
| C1 | N1 | HN1 | 112.9° | 120.0° |
| C3 | C2 | H21 | 110.4° | 109.5° |
| C3 | C2 | H22 | 110.4° | 109.4° |
| C2 | C3 | C4 | 107.6° | 109.5° |
| C2 | C3 | C5 | 108.9° | 109.5° |
| C2 | C3 | H3 | 111.6° | 109.5° |
| H21 | C2 | H22 | 99.8° | 109.4° |
| C4 | C3 | C5 | 110.8° | 109.5° |
| C4 | C3 | H3 | 109.6° | 109.4° |
| C3 | C4 | N2 | 117.1° | 120.0° |
| C3 | C4 | O3 | 119.3° | 120.0° |
| C5 | C3 | H3 | 108.4° | 109.5° |
| C3 | C5 | C6 | 115.1° | 109.5° |
| C3 | C5 | H51 | 110.2° | 109.5° |
| C3 | C5 | H52 | 110.2° | 109.5° |
| N2 | C4 | O3 | 123.6° | 120.0° |
| C4 | N2 | C9 | 127.7° | 120.0° |
| C4 | N2 | HN2 | 110.2° | 120.0° |
| C6 | C5 | H51 | 110.2° | 109.5° |
| C6 | C5 | H52 | 110.2° | 109.5° |
| C5 | C6 | C7 | 113.0° | 109.5° |
| C5 | C6 | C8 | 109.2° | 109.5° |
| C5 | C6 | H6 | 107.1° | 109.5° |
| H51 | C5 | H52 | 100.0° | 109.4° |
| C7 | C6 | C8 | 108.8° | 109.5° |
| C7 | C6 | H6 | 107.5° | 109.5° |
| C6 | C7 | H71 | 112.9° | 109.5° |
| C6 | C7 | H72 | 110.9° | 109.5° |
| C6 | C7 | H73 | 110.9° | 109.5° |
| C8 | C6 | H6 | 111.3° | 109.5° |
| C6 | C8 | H81 | 109.2° | 109.5° |
| C6 | C8 | H82 | 112.3° | 109.4° |
| C6 | C8 | H83 | 112.3° | 109.5° |
| H71 | C7 | H72 | 111.0° | 109.5° |
| H71 | C7 | H73 | 110.9° | 109.4° |
| H72 | C7 | H73 | 99.5° | 109.5° |
| H81 | C8 | H82 | 112.3° | 109.5° |
| H81 | C8 | H83 | 112.3° | 109.5° |
| H82 | C8 | H83 | 98.1° | 109.5° |
| C10 | C9 | C11 | 108.6° | 109.5° |
| C10 | C9 | N2 | 112.3° | 109.5° |
| C10 | C9 | H9 | 108.2° | 109.5° |
| C9 | C10 | N3 | 116.5° | 120.0° |
| C9 | C10 | O4 | 120.6° | 120.0° |
| C11 | C9 | N2 | 109.7° | 109.5° |
| C11 | C9 | H9 | 111.0° | 109.4° |
| C9 | C11 | C12 | 106.7° | 109.5° |
| C9 | C11 | H111 | 113.2° | 109.4° |
| C9 | C11 | H112 | 113.2° | 109.5° |
| N2 | C9 | H9 | 107.1° | 109.4° |
| C9 | N2 | HN2 | 122.1° | 120.0° |
| N3 | C10 | O4 | 122.9° | 120.0° |
| C10 | N3 | C18 | 122.2° | 120.0° |
| C10 | N3 | HN3 | 114.4° | 120.0° |
| C12 | C11 | H111 | 113.3° | 109.5° |
| C12 | C11 | H112 | 113.3° | 109.5° |
| C11 | C12 | C13 | 118.9° | 120.0° |
| C11 | C12 | C14 | 120.9° | 120.0° |
| H111 | C11 | H112 | 97.2° | 109.4° |
| C13 | C12 | C14 | 120.1° | 120.1° |
| C12 | C13 | C15 | 119.7° | 120.1° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C12 | C14 | C16 | 120.4° | 120.1° |
| C12 | C14 | H14 | 120.3° | 119.9° |
| C15 | C13 | H13 | 120.8° | 119.9° |
| C13 | C15 | C17 | 120.1° | 119.9° |
| C13 | C15 | H15 | 120.3° | 120.1° |
| C16 | C14 | H14 | 119.4° | 120.0° |
| C14 | C16 | C17 | 119.8° | 120.0° |
| C14 | C16 | H16 | 119.7° | 120.0° |
| C17 | C15 | H15 | 119.6° | 120.0° |
| C15 | C17 | C16 | 120.0° | 119.9° |
| C15 | C17 | O5 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.5° | 120.0° |
| C16 | C17 | O5 | 120.1° | 120.1° |
| C17 | O5 | C19 | 110.3° | 106.8° |
| N3 | C18 | H181 | 122.2° | 109.5° |
| N3 | C18 | H182 | 107.7° | 109.5° |
| N3 | C18 | H183 | 107.7° | 109.5° |
| C18 | N3 | HN3 | 123.3° | 120.0° |
| H181 | C18 | H182 | 107.7° | 109.5° |
| H181 | C18 | H183 | 107.6° | 109.5° |
| H182 | C18 | H183 | 102.2° | 109.4° |
| O5 | C19 | H191 | 110.3° | 109.5° |
| O5 | C19 | H192 | 111.9° | 109.5° |
| O5 | C19 | H193 | 111.9° | 109.4° |
| H191 | C19 | H192 | 111.8° | 109.5° |
| H191 | C19 | H193 | 111.9° | 109.5° |
| H192 | C19 | H193 | 98.5° | 109.5° |
| O1 | N1 | HN1 | 127.1° | 120.0° |
| N1 | O1 | HO1 | 120.0° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | O2 | 179.3° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.1° |
| C1 | C2 | H21 | H22 | 116.3° | 120.0° |
| C1 | C2 | C3 | C4 | 168.8° | 180.0° |
| C1 | C2 | C3 | C5 | 71.0° | 60.0° |
| C1 | C2 | C3 | H3 | 48.5° | 60.0° |
| C2 | C1 | N1 | O1 | 179.7° | 180.0° |
| C2 | C1 | N1 | HN1 | 0.2° | 0.0° |
| N1 | C1 | C2 | C3 | 114.4° | 180.0° |
| N1 | C1 | C2 | H21 | 10.9° | 60.0° |
| N1 | C1 | C2 | H22 | 120.4° | 60.0° |
| C1 | N1 | O1 | HN1 | 180.0° | 180.0° |
| C1 | N1 | O1 | HO1 | 180.0° | 180.0° |
| O2 | C1 | C2 | C3 | 66.4° | 0.0° |
| O2 | C1 | C2 | H21 | 168.3° | 120.0° |
| O2 | C1 | C2 | H22 | 58.9° | 120.0° |
| O2 | C1 | N1 | O1 | 1.0° | 0.0° |
| O2 | C1 | N1 | HN1 | 179.0° | 180.0° |
| C3 | C2 | H21 | H22 | 116.2° | 119.9° |
| C2 | C3 | C4 | C5 | 118.9° | 120.0° |
| C2 | C3 | C4 | H3 | 121.5° | 120.0° |
| C2 | C3 | C5 | H3 | 121.5° | 120.0° |
| C2 | C3 | C4 | N2 | 119.6° | 121.9° |
| C2 | C3 | C4 | O3 | 58.9° | 58.2° |
| C2 | C3 | C5 | C6 | 161.5° | 124.3° |
| C2 | C3 | C5 | H51 | 36.2° | 4.3° |
| C2 | C3 | C5 | H52 | 73.2° | 115.6° |
| H21 | C2 | C3 | C4 | 65.9° | 60.0° |
| H21 | C2 | C3 | C5 | 54.2° | 180.0° |
| H21 | C2 | C3 | H3 | 173.8° | 60.0° |
| H22 | C2 | C3 | C4 | 43.5° | 59.9° |
| H22 | C2 | C3 | C5 | 163.7° | 60.1° |
| H22 | C2 | C3 | H3 | 76.8° | 179.9° |
| C4 | C3 | C5 | H3 | 120.3° | 120.0° |
| C3 | C4 | N2 | O3 | 178.4° | 179.9° |
| C4 | C3 | C5 | C6 | 80.4° | 115.7° |
| C4 | C3 | C5 | H51 | 154.3° | 124.3° |
| C4 | C3 | C5 | H52 | 44.9° | 4.4° |
| C3 | C4 | N2 | C9 | 177.9° | 174.6° |
| C3 | C4 | N2 | HN2 | 2.1° | 5.3° |
| C5 | C3 | C4 | N2 | 121.5° | 118.1° |
| C5 | C3 | C4 | O3 | 60.0° | 61.8° |
| C3 | C5 | C6 | H51 | 125.3° | 120.0° |
| C3 | C5 | C6 | H52 | 125.3° | 120.0° |
| C3 | C5 | H51 | H52 | 116.0° | 120.0° |
| C3 | C5 | C6 | C7 | 59.1° | 174.7° |
| C3 | C5 | C6 | C8 | 179.7° | 65.3° |
| C3 | C5 | C6 | H6 | 59.0° | 54.7° |
| H3 | C3 | C4 | N2 | 1.9° | 1.9° |
| H3 | C3 | C4 | O3 | 179.6° | 178.2° |
| H3 | C3 | C5 | C6 | 40.0° | 4.3° |
| H3 | C3 | C5 | H51 | 85.4° | 115.7° |
| H3 | C3 | C5 | H52 | 165.2° | 124.4° |
| C4 | N2 | C9 | C10 | 101.3° | 92.1° |
| C4 | N2 | C9 | C11 | 138.0° | 147.8° |
| C4 | N2 | C9 | HN2 | 180.0° | 179.9° |
| C4 | N2 | C9 | H9 | 17.4° | 27.9° |
| O3 | C4 | N2 | C9 | 0.5° | 5.4° |
| O3 | C4 | N2 | HN2 | 179.4° | 174.6° |
| C6 | C5 | H51 | H52 | 116.0° | 120.0° |
| C5 | C6 | C7 | C8 | 121.4° | 120.0° |
| C5 | C6 | C7 | H6 | 117.9° | 120.0° |
| C5 | C6 | C8 | H6 | 118.0° | 120.1° |
| C5 | C6 | C7 | H71 | 180.0° | 180.0° |
| C5 | C6 | C7 | H72 | 54.7° | 60.0° |
| C5 | C6 | C7 | H73 | 54.8° | 60.0° |
| C5 | C6 | C8 | H81 | 180.0° | 54.0° |
| C5 | C6 | C8 | H82 | 54.7° | 66.1° |
| C5 | C6 | C8 | H83 | 54.7° | 174.0° |
| H51 | C5 | C6 | C7 | 66.2° | 54.7° |
| H51 | C5 | C6 | C8 | 55.0° | 174.7° |
| H51 | C5 | C6 | H6 | 175.6° | 65.3° |
| H52 | C5 | C6 | C7 | 175.6° | 65.2° |
| H52 | C5 | C6 | C8 | 54.4° | 54.7° |
| H52 | C5 | C6 | H6 | 66.2° | 174.8° |
| C7 | C6 | C8 | H6 | 118.3° | 120.0° |
| C6 | C7 | H71 | H72 | 125.3° | 120.1° |
| C6 | C7 | H71 | H73 | 125.2° | 120.0° |
| C6 | C7 | H72 | H73 | 116.8° | 120.0° |
| C7 | C6 | C8 | H81 | 56.3° | 66.0° |
| C7 | C6 | C8 | H82 | 69.0° | 174.0° |
| C7 | C6 | C8 | H83 | 178.4° | 54.0° |
| C8 | C6 | C7 | H71 | 58.5° | 60.0° |
| C8 | C6 | C7 | H72 | 176.2° | 180.0° |
| C8 | C6 | C7 | H73 | 66.6° | 59.9° |
| C6 | C8 | H81 | H82 | 125.3° | 119.9° |
| C6 | C8 | H81 | H83 | 125.3° | 120.0° |
| C6 | C8 | H82 | H83 | 118.3° | 120.0° |
| H6 | C6 | C7 | H71 | 62.1° | 60.0° |
| H6 | C6 | C7 | H72 | 63.2° | 60.1° |
| H6 | C6 | C7 | H73 | 172.7° | 179.9° |
| H6 | C6 | C8 | H81 | 62.0° | 174.0° |
| H6 | C6 | C8 | H82 | 172.7° | 54.0° |
| H6 | C6 | C8 | H83 | 63.3° | 66.0° |
| H71 | C7 | H72 | H73 | 116.8° | 120.0° |
| H81 | C8 | H82 | H83 | 118.1° | 120.1° |
| C10 | C9 | C11 | N2 | 123.0° | 120.1° |
| C10 | C9 | C11 | H9 | 118.8° | 120.0° |
| C10 | C9 | N2 | H9 | 118.7° | 120.0° |
| C9 | C10 | N3 | O4 | 178.3° | 180.0° |
| C10 | C9 | C11 | C12 | 163.3° | 180.0° |
| C10 | C9 | C11 | H111 | 71.4° | 60.0° |
| C10 | C9 | C11 | H112 | 38.0° | 59.9° |
| C9 | C10 | N3 | C18 | 177.2° | 178.5° |
| C10 | C9 | N2 | HN2 | 78.7° | 87.9° |
| C9 | C10 | N3 | HN3 | 2.8° | 1.6° |
| C11 | C9 | N2 | H9 | 120.5° | 119.9° |
| C11 | C9 | C10 | N3 | 102.8° | 84.7° |
| C11 | C9 | C10 | O4 | 75.5° | 95.3° |
| C9 | C11 | C12 | H111 | 125.2° | 120.0° |
| C9 | C11 | C12 | H112 | 125.2° | 120.1° |
| C9 | C11 | H111 | H112 | 119.1° | 120.0° |
| C9 | C11 | C12 | C13 | 81.2° | 90.0° |
| C9 | C11 | C12 | C14 | 95.0° | 90.4° |
| C11 | C9 | N2 | HN2 | 42.1° | 32.1° |
| N2 | C9 | C10 | N3 | 135.8° | 35.4° |
| N2 | C9 | C10 | O4 | 45.9° | 144.6° |
| N2 | C9 | C11 | C12 | 73.8° | 59.9° |
| N2 | C9 | C11 | H111 | 51.5° | 60.0° |
| N2 | C9 | C11 | H112 | 161.0° | 180.0° |
| H9 | C9 | C10 | N3 | 17.8° | 155.4° |
| H9 | C9 | C10 | O4 | 163.9° | 24.6° |
| H9 | C9 | C11 | C12 | 44.4° | 60.0° |
| H9 | C9 | C11 | H111 | 169.7° | 180.0° |
| H9 | C9 | C11 | H112 | 80.9° | 60.1° |
| H9 | C9 | N2 | HN2 | 162.6° | 152.1° |
| C10 | N3 | C18 | HN3 | 179.9° | 179.9° |
| C10 | N3 | C18 | H181 | 180.0° | 180.0° |
| C10 | N3 | C18 | H182 | 54.7° | 60.0° |
| C10 | N3 | C18 | H183 | 54.8° | 60.0° |
| O4 | C10 | N3 | C18 | 1.1° | 1.5° |
| O4 | C10 | N3 | HN3 | 178.9° | 178.4° |
| C12 | C11 | H111 | H112 | 119.2° | 120.0° |
| C11 | C12 | C13 | C14 | 176.2° | 179.7° |
| C11 | C12 | C13 | C15 | 175.0° | 180.0° |
| C11 | C12 | C13 | H13 | 5.0° | 0.0° |
| C11 | C12 | C14 | C16 | 174.9° | 179.7° |
| C11 | C12 | C14 | H14 | 5.1° | 0.3° |
| H111 | C11 | C12 | C13 | 44.1° | 30.0° |
| H111 | C11 | C12 | C14 | 139.7° | 149.7° |
| H112 | C11 | C12 | C13 | 153.6° | 150.0° |
| H112 | C11 | C12 | C14 | 30.2° | 29.7° |
| C12 | C13 | C15 | H13 | 180.0° | 180.0° |
| C13 | C12 | C14 | C16 | 1.3° | 0.6° |
| C13 | C12 | C14 | H14 | 178.7° | 179.9° |
| C12 | C13 | C15 | C17 | 0.4° | 0.1° |
| C12 | C13 | C15 | H15 | 179.6° | 179.9° |
| C14 | C12 | C13 | C15 | 1.2° | 0.3° |
| C14 | C12 | C13 | H13 | 178.8° | 179.7° |
| C12 | C14 | C16 | H14 | 180.0° | 179.5° |
| C12 | C14 | C16 | C17 | 0.4° | 0.5° |
| C12 | C14 | C16 | H16 | 179.5° | 179.7° |
| C13 | C15 | C17 | H15 | 179.9° | 179.9° |
| C13 | C15 | C17 | C16 | 0.5° | 0.1° |
| C13 | C15 | C17 | O5 | 179.9° | 180.0° |
| H13 | C13 | C15 | C17 | 179.7° | 180.0° |
| H13 | C13 | C15 | H15 | 0.4° | 0.1° |
| C14 | C16 | C17 | C15 | 0.5° | 0.2° |
| C14 | C16 | C17 | H16 | 179.9° | 179.8° |
| C14 | C16 | C17 | O5 | 179.9° | 179.7° |
| H14 | C14 | C16 | C17 | 179.6° | 180.0° |
| H14 | C14 | C16 | H16 | 0.4° | 0.2° |
| C15 | C17 | C16 | O5 | 179.6° | 179.9° |
| C15 | C17 | C16 | H16 | 179.6° | 180.0° |
| C15 | C17 | O5 | C19 | 9.9° | 179.9° |
| H15 | C15 | C17 | C16 | 179.5° | 180.0° |
| H15 | C15 | C17 | O5 | 0.1° | 0.1° |
| C16 | C17 | O5 | C19 | 169.7° | 0.0° |
| H16 | C16 | C17 | O5 | 0.1° | 0.1° |
| C17 | O5 | C19 | H191 | 180.0° | 180.0° |
| C17 | O5 | C19 | H192 | 54.8° | 60.0° |
| C17 | O5 | C19 | H193 | 54.7° | 60.0° |
| N3 | C18 | H181 | H182 | 125.3° | 120.0° |
| N3 | C18 | H181 | H183 | 125.2° | 120.0° |
| N3 | C18 | H182 | H183 | 113.2° | 120.0° |
| H181 | C18 | H182 | H183 | 113.2° | 120.0° |
| H181 | C18 | N3 | HN3 | 0.0° | 0.0° |
| H182 | C18 | N3 | HN3 | 125.3° | 119.9° |
| H183 | C18 | N3 | HN3 | 125.2° | 120.1° |
| O5 | C19 | H191 | H192 | 125.2° | 120.0° |
| O5 | C19 | H191 | H193 | 125.3° | 119.9° |
| O5 | C19 | H192 | H193 | 117.8° | 120.0° |
| H191 | C19 | H192 | H193 | 117.8° | 120.0° |
| HN1 | N1 | O1 | HO1 | 0.0° | 0.0° |
