TZ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C16 | doub | 1.21Å | 1.16Å | |
| O5 | C16 | sing | 1.34Å | 1.22Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C15 | C | sing | 1.53Å | 1.52Å | |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.35Å | 1.33Å | |
| N | C3 | sing | 1.46Å | 1.45Å | |
| S | C4 | sing | 1.81Å | 1.81Å | |
| S | C5 | sing | 1.76Å | 1.74Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O | doub | 1.21Å | 1.22Å | |
| O1 | C12 | doub | 1.21Å | 1.22Å | |
| C3 | C12 | sing | 1.51Å | 1.53Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C12 | N2 | sing | 1.35Å | 1.32Å | |
| C5 | S1 | doub | 1.71Å | 1.63Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| N2 | C13 | sing | 1.46Å | 1.44Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C14 | O2 | doub | 1.21Å | 1.20Å | |
| C14 | O3 | sing | 1.34Å | 1.29Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| N3 | H15 | sing | 1.01Å | 1.00Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C16 | O5 | 123.9° | 120.0° |
| O4 | C16 | C15 | 126.3° | 120.0° |
| O5 | C16 | C15 | 109.8° | 120.0° |
| C16 | O5 | H11 | 109.5° | 117.0° |
| C16 | C15 | C | 112.0° | 109.5° |
| C16 | C15 | N3 | 110.7° | 109.4° |
| C16 | C15 | H31 | 106.9° | 109.5° |
| C | C1 | C2 | 114.4° | 109.5° |
| C1 | C | C15 | 113.2° | 109.5° |
| C | C1 | H9 | 108.2° | 109.5° |
| C | C1 | H10 | 108.2° | 109.5° |
| C1 | C | H22 | 108.5° | 109.5° |
| C1 | C | H23 | 108.5° | 109.5° |
| C1 | C2 | N | 115.1° | 120.0° |
| C1 | C2 | O | 122.5° | 120.0° |
| C2 | C1 | H9 | 108.2° | 109.4° |
| C2 | C1 | H10 | 108.2° | 109.4° |
| C | C15 | N3 | 112.6° | 109.4° |
| C15 | C | H22 | 108.5° | 109.5° |
| C15 | C | H23 | 108.5° | 109.4° |
| C | C15 | H31 | 106.8° | 109.5° |
| C15 | N3 | H14 | 109.5° | 111.0° |
| C15 | N3 | H15 | 109.4° | 111.0° |
| N3 | C15 | H31 | 107.5° | 109.4° |
| C2 | N | C3 | 124.1° | 120.0° |
| N | C2 | O | 122.4° | 120.0° |
| C2 | N | H21 | 117.9° | 120.0° |
| N | C3 | C4 | 109.9° | 109.5° |
| N | C3 | C12 | 112.2° | 109.5° |
| N | C3 | H19 | 108.4° | 109.5° |
| C3 | N | H21 | 117.9° | 120.0° |
| C4 | S | C5 | 101.6° | 100.0° |
| S | C4 | C3 | 114.1° | 109.5° |
| S | C4 | H17 | 108.3° | 109.4° |
| S | C4 | H18 | 108.3° | 109.5° |
| S | C5 | N1 | 114.1° | 120.0° |
| S | C5 | S1 | 121.8° | 120.1° |
| C4 | C3 | C12 | 111.3° | 109.5° |
| C3 | C4 | H17 | 108.3° | 109.5° |
| C3 | C4 | H18 | 108.3° | 109.5° |
| C4 | C3 | H19 | 107.4° | 109.5° |
| O1 | C12 | C3 | 121.8° | 120.0° |
| O1 | C12 | N2 | 122.6° | 119.9° |
| C3 | C12 | N2 | 115.6° | 120.1° |
| C12 | C3 | H19 | 107.4° | 109.4° |
| C6 | N1 | C5 | 125.9° | 120.0° |
| N1 | C6 | C7 | 113.2° | 109.5° |
| C6 | N1 | H1 | 117.1° | 120.0° |
| N1 | C6 | H12 | 108.5° | 109.5° |
| N1 | C6 | H13 | 108.5° | 109.4° |
| N1 | C5 | S1 | 124.0° | 120.0° |
| C5 | N1 | H1 | 117.0° | 120.0° |
| C6 | C7 | C8 | 111.9° | 109.5° |
| C6 | C7 | H2 | 108.9° | 109.5° |
| C6 | C7 | H3 | 108.9° | 109.5° |
| C7 | C6 | H12 | 108.6° | 109.5° |
| C7 | C6 | H13 | 108.5° | 109.4° |
| C12 | N2 | C13 | 122.4° | 120.1° |
| C12 | N2 | H6 | 118.8° | 120.0° |
| C7 | C8 | C9 | 115.3° | 109.5° |
| C8 | C7 | H2 | 108.9° | 109.5° |
| C8 | C7 | H3 | 108.8° | 109.5° |
| C7 | C8 | H4 | 108.0° | 109.5° |
| C7 | C8 | H5 | 108.0° | 109.5° |
| N2 | C13 | C14 | 112.1° | 109.5° |
| C13 | N2 | H6 | 118.8° | 120.0° |
| N2 | C13 | H29 | 108.8° | 109.4° |
| N2 | C13 | H30 | 108.8° | 109.5° |
| C13 | C14 | O2 | 123.4° | 120.0° |
| C13 | C14 | O3 | 113.0° | 120.0° |
| C14 | C13 | H29 | 108.8° | 109.5° |
| C14 | C13 | H30 | 108.8° | 109.5° |
| C8 | C9 | C10 | 116.7° | 109.5° |
| C9 | C8 | H4 | 108.0° | 109.5° |
| C9 | C8 | H5 | 108.0° | 109.5° |
| C8 | C9 | H7 | 107.6° | 109.5° |
| C8 | C9 | H8 | 107.6° | 109.5° |
| O2 | C14 | O3 | 123.6° | 120.1° |
| C14 | O3 | H20 | 109.5° | 117.0° |
| C9 | C10 | C11 | 116.2° | 109.5° |
| C10 | C9 | H7 | 107.7° | 109.5° |
| C10 | C9 | H8 | 107.7° | 109.4° |
| C9 | C10 | H24 | 107.8° | 109.5° |
| C9 | C10 | H25 | 107.8° | 109.5° |
| C11 | C10 | H24 | 107.8° | 109.5° |
| C11 | C10 | H25 | 107.8° | 109.5° |
| C10 | C11 | H26 | 109.5° | 109.4° |
| C10 | C11 | H27 | 109.4° | 109.5° |
| C10 | C11 | H28 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | N3 | H15 | 109.5° | 111.0° |
| H17 | C4 | H18 | 109.4° | 109.4° |
| H22 | C | H23 | 109.5° | 109.5° |
| H24 | C10 | H25 | 109.5° | 109.4° |
| H26 | C11 | H27 | 109.5° | 109.5° |
| H26 | C11 | H28 | 109.5° | 109.4° |
| H27 | C11 | H28 | 109.5° | 109.5° |
| H29 | C13 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C16 | O5 | C15 | 178.8° | 180.0° |
| O4 | C16 | C15 | C | 5.6° | 99.9° |
| O4 | C16 | C15 | N3 | 120.9° | 20.0° |
| O4 | C16 | O5 | H11 | 0.0° | 0.1° |
| O4 | C16 | C15 | H31 | 122.3° | 140.0° |
| O5 | C16 | C15 | C | 175.6° | 80.0° |
| O5 | C16 | C15 | N3 | 57.9° | 160.0° |
| O5 | C16 | C15 | H31 | 58.9° | 40.0° |
| C16 | C15 | C | C1 | 53.3° | 175.0° |
| C16 | C15 | C | N3 | 125.5° | 119.9° |
| C16 | C15 | C | H31 | 116.7° | 120.1° |
| C16 | C15 | N3 | H31 | 116.5° | 120.0° |
| C15 | C16 | O5 | H11 | 178.8° | 179.9° |
| C16 | C15 | N3 | H14 | 180.0° | 176.1° |
| C16 | C15 | N3 | H15 | 60.0° | 59.9° |
| C16 | C15 | C | H22 | 173.8° | 64.9° |
| C16 | C15 | C | H23 | 67.3° | 55.1° |
| C | C1 | C2 | H9 | 120.7° | 120.0° |
| C | C1 | C2 | H10 | 120.7° | 120.0° |
| C1 | C | C15 | H22 | 120.6° | 120.1° |
| C1 | C | C15 | H23 | 120.5° | 120.0° |
| C1 | C | C15 | N3 | 178.8° | 65.1° |
| C | C1 | C2 | N | 167.0° | 180.0° |
| C | C1 | C2 | O | 14.9° | 0.0° |
| C | C1 | H9 | H10 | 117.8° | 120.0° |
| C1 | C | H22 | H23 | 118.3° | 120.0° |
| C1 | C | C15 | H31 | 63.4° | 54.9° |
| C2 | C1 | C | C15 | 113.5° | 180.0° |
| C1 | C2 | N | O | 178.1° | 180.0° |
| C1 | C2 | N | C3 | 173.2° | 180.0° |
| C2 | C1 | H9 | H10 | 117.7° | 120.0° |
| C1 | C2 | N | H21 | 6.8° | 0.0° |
| C2 | C1 | C | H22 | 7.0° | 60.0° |
| C2 | C1 | C | H23 | 125.9° | 60.0° |
| C | C15 | N3 | H31 | 117.3° | 120.0° |
| C15 | C | C1 | H9 | 7.2° | 60.0° |
| C15 | C | C1 | H10 | 125.8° | 60.1° |
| C | C15 | N3 | H14 | 53.8° | 64.0° |
| C | C15 | N3 | H15 | 66.2° | 60.0° |
| C15 | C | H22 | H23 | 118.3° | 119.9° |
| C15 | N3 | H14 | H15 | 120.0° | 123.9° |
| N3 | C15 | C | H22 | 60.7° | 55.0° |
| N3 | C15 | C | H23 | 58.3° | 175.0° |
| C2 | N | C3 | H21 | 180.0° | 179.9° |
| C2 | N | C3 | C4 | 139.8° | 155.0° |
| C2 | N | C3 | C12 | 95.8° | 85.0° |
| N | C2 | C1 | H9 | 72.3° | 60.0° |
| N | C2 | C1 | H10 | 46.3° | 60.0° |
| C2 | N | C3 | H19 | 22.7° | 35.0° |
| N | C3 | C4 | S | 62.4° | 60.0° |
| N | C3 | C4 | C12 | 124.9° | 120.0° |
| N | C3 | C4 | H19 | 117.8° | 120.0° |
| C3 | N | C2 | O | 8.7° | 0.0° |
| N | C3 | C12 | O1 | 69.7° | 0.0° |
| N | C3 | C12 | H19 | 119.1° | 120.0° |
| N | C3 | C12 | N2 | 109.5° | 180.0° |
| N | C3 | C4 | H17 | 176.9° | 60.0° |
| N | C3 | C4 | H18 | 58.3° | 180.0° |
| S | C4 | C3 | H17 | 120.7° | 120.0° |
| S | C4 | C3 | H18 | 120.7° | 120.0° |
| S | C4 | C3 | C12 | 172.7° | 180.0° |
| C4 | S | C5 | N1 | 155.7° | 180.0° |
| C4 | S | C5 | S1 | 21.1° | 0.0° |
| S | C4 | H17 | H18 | 117.9° | 120.0° |
| S | C4 | C3 | H19 | 55.3° | 60.0° |
| C5 | S | C4 | C3 | 109.3° | 180.0° |
| S | C5 | N1 | C6 | 84.3° | 180.0° |
| S | C5 | N1 | S1 | 176.7° | 180.0° |
| S | C5 | N1 | H1 | 95.8° | 0.3° |
| C5 | S | C4 | H17 | 11.4° | 60.0° |
| C5 | S | C4 | H18 | 130.0° | 60.0° |
| C4 | C3 | C12 | O1 | 53.9° | 120.0° |
| C4 | C3 | C12 | H19 | 117.3° | 120.0° |
| C4 | C3 | C12 | N2 | 127.0° | 60.0° |
| C3 | C4 | H17 | H18 | 117.9° | 120.0° |
| C4 | C3 | N | H21 | 40.2° | 25.0° |
| O | C2 | C1 | H9 | 105.8° | 120.0° |
| O | C2 | C1 | H10 | 135.6° | 120.0° |
| O | C2 | N | H21 | 171.3° | 180.0° |
| O1 | C12 | C3 | N2 | 179.1° | 180.0° |
| O1 | C12 | N2 | C13 | 12.7° | 0.0° |
| O1 | C12 | N2 | H6 | 167.3° | 180.0° |
| O1 | C12 | C3 | H19 | 171.2° | 120.0° |
| C3 | C12 | N2 | C13 | 168.1° | 180.0° |
| C3 | C12 | N2 | H6 | 11.9° | 0.0° |
| C12 | C3 | C4 | H17 | 52.0° | 60.0° |
| C12 | C3 | C4 | H18 | 66.6° | 60.0° |
| C12 | C3 | N | H21 | 84.2° | 95.1° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| N1 | C6 | C7 | H12 | 120.6° | 120.0° |
| N1 | C6 | C7 | H13 | 120.5° | 120.0° |
| C6 | N1 | C5 | S1 | 99.0° | 0.0° |
| N1 | C6 | C7 | C8 | 69.8° | 180.0° |
| N1 | C6 | C7 | H2 | 169.8° | 60.0° |
| N1 | C6 | C7 | H3 | 50.5° | 60.0° |
| N1 | C6 | H12 | H13 | 118.3° | 120.0° |
| C5 | N1 | C6 | C7 | 119.8° | 180.0° |
| C5 | N1 | C6 | H12 | 0.8° | 60.0° |
| C5 | N1 | C6 | H13 | 119.7° | 60.0° |
| C6 | C7 | C8 | H2 | 120.4° | 120.0° |
| C6 | C7 | C8 | H3 | 120.3° | 120.1° |
| C6 | C7 | C8 | C9 | 110.8° | 180.0° |
| C7 | C6 | N1 | H1 | 60.2° | 0.3° |
| C6 | C7 | H2 | H3 | 118.9° | 120.0° |
| C6 | C7 | C8 | H4 | 128.3° | 60.0° |
| C6 | C7 | C8 | H5 | 10.0° | 60.0° |
| C7 | C6 | H12 | H13 | 118.3° | 120.0° |
| C12 | N2 | C13 | H6 | 180.0° | 180.0° |
| C12 | N2 | C13 | C14 | 153.4° | 180.0° |
| N2 | C12 | C3 | H19 | 9.6° | 60.0° |
| C12 | N2 | C13 | H29 | 86.2° | 60.0° |
| C12 | N2 | C13 | H30 | 33.0° | 60.0° |
| S1 | C5 | N1 | H1 | 81.0° | 179.7° |
| C7 | C8 | C9 | H4 | 120.8° | 120.0° |
| C7 | C8 | C9 | H5 | 120.8° | 120.0° |
| C7 | C8 | C9 | C10 | 144.4° | NaN° |
| C8 | C7 | H2 | H3 | 118.9° | 120.0° |
| C7 | C8 | H4 | H5 | 117.3° | 120.0° |
| C7 | C8 | C9 | H7 | 23.3° | 60.0° |
| C7 | C8 | C9 | H8 | 94.6° | 60.0° |
| C8 | C7 | C6 | H12 | 50.7° | 60.0° |
| C8 | C7 | C6 | H13 | 169.6° | 60.0° |
| N2 | C13 | C14 | H29 | 120.4° | 120.0° |
| N2 | C13 | C14 | H30 | 120.4° | 120.0° |
| N2 | C13 | C14 | O2 | 1.5° | 0.0° |
| N2 | C13 | C14 | O3 | 177.6° | 180.0° |
| N2 | C13 | H29 | H30 | 118.8° | 120.0° |
| C13 | C14 | O2 | O3 | 179.1° | 180.0° |
| C14 | C13 | N2 | H6 | 26.6° | 0.0° |
| C13 | C14 | O3 | H20 | 179.2° | 180.0° |
| C14 | C13 | H29 | H30 | 118.8° | 120.0° |
| C8 | C9 | C10 | H7 | 121.1° | 120.0° |
| C8 | C9 | C10 | H8 | 121.1° | 120.0° |
| C8 | C9 | C10 | C11 | 47.4° | 180.0° |
| C9 | C8 | C7 | H2 | 9.5° | 60.0° |
| C9 | C8 | C7 | H3 | 128.8° | 60.0° |
| C9 | C8 | H4 | H5 | 117.4° | 120.0° |
| C8 | C9 | H7 | H8 | 116.7° | 120.0° |
| C8 | C9 | C10 | H24 | 168.3° | 60.0° |
| C8 | C9 | C10 | H25 | 73.6° | 60.0° |
| O2 | C14 | O3 | H20 | 0.0° | 0.0° |
| O2 | C14 | C13 | H29 | 122.0° | 120.0° |
| O2 | C14 | C13 | H30 | 118.8° | 120.0° |
| O3 | C14 | C13 | H29 | 57.2° | 60.0° |
| O3 | C14 | C13 | H30 | 62.0° | 60.0° |
| C9 | C10 | C11 | H24 | 121.0° | 120.0° |
| C9 | C10 | C11 | H25 | 121.0° | 120.0° |
| C10 | C9 | C8 | H4 | 94.8° | 60.0° |
| C10 | C9 | C8 | H5 | 23.5° | 60.0° |
| C10 | C9 | H7 | H8 | 116.7° | 120.0° |
| C9 | C10 | H24 | H25 | 116.9° | 119.9° |
| C9 | C10 | C11 | H26 | 180.0° | 60.0° |
| C9 | C10 | C11 | H27 | 60.0° | 60.0° |
| C9 | C10 | C11 | H28 | 60.0° | 179.9° |
| C11 | C10 | C9 | H7 | 73.7° | 60.0° |
| C11 | C10 | C9 | H8 | 168.4° | 60.0° |
| C11 | C10 | H24 | H25 | 117.0° | 120.0° |
| C10 | C11 | H26 | H27 | 120.0° | 120.0° |
| C10 | C11 | H26 | H28 | 120.0° | 119.9° |
| C10 | C11 | H27 | H28 | 120.0° | 120.0° |
| H1 | N1 | C6 | H12 | 179.3° | 120.3° |
| H1 | N1 | C6 | H13 | 60.4° | 119.7° |
| H2 | C7 | C8 | H4 | 111.3° | 60.0° |
| H2 | C7 | C8 | H5 | 130.4° | 180.0° |
| H2 | C7 | C6 | H12 | 69.6° | 60.0° |
| H2 | C7 | C6 | H13 | 49.2° | 179.9° |
| H3 | C7 | C8 | H4 | 8.0° | 179.9° |
| H3 | C7 | C8 | H5 | 110.3° | 60.1° |
| H3 | C7 | C6 | H12 | 171.1° | 180.0° |
| H3 | C7 | C6 | H13 | 70.1° | 60.0° |
| H4 | C8 | C9 | H7 | 144.2° | 180.0° |
| H4 | C8 | C9 | H8 | 26.3° | 59.9° |
| H5 | C8 | C9 | H7 | 97.5° | 60.0° |
| H5 | C8 | C9 | H8 | 144.6° | 180.0° |
| H6 | N2 | C13 | H29 | 93.8° | 120.0° |
| H6 | N2 | C13 | H30 | 147.0° | 120.1° |
| H7 | C9 | C10 | H24 | 47.3° | 180.0° |
| H7 | C9 | C10 | H25 | 165.3° | 60.0° |
| H8 | C9 | C10 | H24 | 70.6° | 60.0° |
| H8 | C9 | C10 | H25 | 47.5° | 179.9° |
| H9 | C1 | C | H22 | 127.7° | 180.0° |
| H9 | C1 | C | H23 | 113.4° | 59.9° |
| H10 | C1 | C | H22 | 113.7° | 59.9° |
| H10 | C1 | C | H23 | 5.2° | 180.0° |
| H14 | N3 | C15 | H31 | 63.5° | 56.1° |
| H15 | N3 | C15 | H31 | 176.5° | 180.0° |
| H17 | C4 | C3 | H19 | 65.4° | 180.0° |
| H18 | C4 | C3 | H19 | 176.0° | 60.0° |
| H19 | C3 | N | H21 | 157.3° | 145.0° |
| H22 | C | C15 | H31 | 57.1° | 175.0° |
| H23 | C | C15 | H31 | 176.0° | 65.0° |
| H24 | C10 | C11 | H26 | 59.0° | 180.0° |
| H24 | C10 | C11 | H27 | 179.0° | 60.0° |
| H24 | C10 | C11 | H28 | 61.0° | 60.0° |
| H25 | C10 | C11 | H26 | 59.0° | 60.0° |
| H25 | C10 | C11 | H27 | 61.0° | 180.0° |
| H25 | C10 | C11 | H28 | 179.0° | 59.9° |
| H26 | C11 | H27 | H28 | 120.0° | 120.0° |
