4TZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | O1 | doub | 1.42Å | 1.42Å | |
| S2 | O2 | doub | 1.42Å | 1.43Å | |
| S2 | O3 | sing | 1.52Å | 1.60Å | |
| S2 | N1 | sing | 1.66Å | 1.55Å | |
| O3 | C14 | sing | 1.36Å | 1.38Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | N3 | sing | 1.40Å | 1.43Å | |
| N2 | C3 | sing | 1.39Å | 1.50Å | |
| N2 | C10 | sing | 1.47Å | 1.52Å | |
| N3 | C1 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.38Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.39Å | Aromatic |
| N4 | C1 | doub | 1.30Å | 1.30Å | Aromatic |
| N5 | C2 | doub | 1.31Å | 1.30Å | Aromatic |
| N6 | C9 | trip | 1.14Å | 1.15Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | C9 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.38Å | 1.45Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S2 | O2 | 119.9° | 125.4° |
| O1 | S2 | O3 | 102.8° | 105.7° |
| O1 | S2 | N1 | 108.7° | 105.8° |
| O2 | S2 | O3 | 103.7° | 105.8° |
| O2 | S2 | N1 | 112.5° | 105.7° |
| O3 | S2 | N1 | 108.1° | 107.4° |
| S2 | O3 | C14 | 122.4° | 106.8° |
| S2 | N1 | HN11 | 112.5° | 119.9° |
| S2 | N1 | HN12 | 108.7° | 120.0° |
| O3 | C14 | C13 | 120.3° | 120.0° |
| O3 | C14 | C15 | 119.2° | 120.1° |
| HN11 | N1 | HN12 | 112.5° | 120.0° |
| N3 | N2 | C3 | 119.1° | 120.0° |
| N3 | N2 | C10 | 112.2° | 120.0° |
| N2 | N3 | C1 | 126.9° | 127.0° |
| N2 | N3 | C2 | 128.5° | 127.0° |
| C3 | N2 | C10 | 126.6° | 120.0° |
| N2 | C3 | C4 | 122.4° | 119.9° |
| N2 | C3 | C8 | 121.7° | 119.9° |
| N2 | C10 | C11 | 113.6° | 109.4° |
| N2 | C10 | H101 | 110.7° | 109.5° |
| N2 | C10 | H102 | 110.7° | 109.4° |
| C1 | N3 | C2 | 104.6° | 106.0° |
| N3 | C1 | N4 | 110.1° | 107.3° |
| N3 | C1 | H1 | 127.3° | 126.3° |
| N3 | C2 | N5 | 110.0° | 107.3° |
| N3 | C2 | H2 | 127.5° | 126.4° |
| N5 | N4 | C1 | 107.5° | 109.7° |
| N4 | N5 | C2 | 107.8° | 109.7° |
| N4 | C1 | H1 | 122.5° | 126.3° |
| N5 | C2 | H2 | 122.5° | 126.3° |
| N6 | C9 | C6 | 178.2° | 179.9° |
| C4 | C3 | C8 | 115.8° | 120.2° |
| C3 | C4 | C5 | 121.9° | 120.1° |
| C3 | C4 | H4 | 121.0° | 120.0° |
| C3 | C8 | C7 | 121.8° | 120.0° |
| C3 | C8 | H8 | 120.5° | 120.0° |
| C5 | C4 | H4 | 117.1° | 119.9° |
| C4 | C5 | C6 | 120.6° | 119.9° |
| C4 | C5 | H5 | 119.3° | 120.1° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | C7 | 119.2° | 119.9° |
| C5 | C6 | C9 | 120.9° | 120.1° |
| C7 | C6 | C9 | 119.9° | 120.1° |
| C6 | C7 | C8 | 120.7° | 119.9° |
| C6 | C7 | H7 | 120.1° | 120.1° |
| C8 | C7 | H7 | 119.2° | 120.0° |
| C7 | C8 | H8 | 117.8° | 120.0° |
| C11 | C10 | H101 | 110.7° | 109.5° |
| C11 | C10 | H102 | 110.7° | 109.5° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | C16 | 120.2° | 119.9° |
| H101 | C10 | H102 | 99.6° | 109.5° |
| C12 | C11 | C16 | 119.8° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C11 | C12 | H12 | 121.0° | 120.0° |
| C11 | C16 | C15 | 119.9° | 120.1° |
| C11 | C16 | H16 | 120.1° | 120.0° |
| C13 | C12 | H12 | 118.8° | 120.0° |
| C12 | C13 | C14 | 119.9° | 119.9° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C14 | C13 | H13 | 120.5° | 120.1° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.1° |
| C15 | C16 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S2 | O2 | O3 | 113.8° | 123.1° |
| O1 | S2 | O2 | N1 | 129.6° | 123.2° |
| O1 | S2 | O3 | N1 | 114.8° | 112.7° |
| O1 | S2 | O3 | C14 | 175.4° | 22.6° |
| O1 | S2 | N1 | HN11 | 54.8° | 67.4° |
| O1 | S2 | N1 | HN12 | 180.0° | 112.2° |
| O2 | S2 | O3 | N1 | 119.6° | 112.5° |
| O2 | S2 | O3 | C14 | 59.1° | 157.4° |
| O2 | S2 | N1 | HN11 | 80.4° | 67.5° |
| O2 | S2 | N1 | HN12 | 44.8° | 113.0° |
| O3 | S2 | N1 | HN11 | 165.7° | 179.9° |
| O3 | S2 | N1 | HN12 | 69.0° | 0.4° |
| S2 | O3 | C14 | C13 | 90.8° | 90.1° |
| S2 | O3 | C14 | C15 | 89.6° | 90.3° |
| N1 | S2 | O3 | C14 | 60.5° | 90.0° |
| S2 | N1 | HN11 | HN12 | 123.1° | 179.5° |
| O3 | C14 | C13 | C12 | 179.4° | 179.9° |
| O3 | C14 | C13 | C15 | 179.5° | 179.6° |
| O3 | C14 | C13 | H13 | 0.6° | 0.1° |
| O3 | C14 | C15 | C16 | 179.5° | 179.8° |
| O3 | C14 | C15 | H15 | 0.6° | 0.3° |
| N3 | N2 | C3 | C10 | 162.4° | 180.0° |
| N2 | N3 | C1 | C2 | 179.6° | 179.7° |
| N2 | N3 | C1 | N4 | 179.7° | 179.9° |
| N2 | N3 | C2 | N5 | 179.7° | 179.9° |
| N2 | N3 | C1 | H1 | 0.3° | 0.0° |
| N2 | N3 | C2 | H2 | 0.3° | 0.3° |
| N3 | N2 | C3 | C4 | 162.1° | 95.8° |
| N3 | N2 | C3 | C8 | 17.9° | 83.9° |
| N3 | N2 | C10 | C11 | 135.5° | 90.0° |
| N3 | N2 | C10 | H101 | 10.2° | 30.0° |
| N3 | N2 | C10 | H102 | 99.3° | 150.0° |
| C3 | N2 | N3 | C1 | 96.5° | 174.6° |
| C3 | N2 | N3 | C2 | 84.0° | 5.1° |
| N2 | C3 | C4 | C8 | 180.0° | 179.7° |
| N2 | C3 | C4 | C5 | 180.0° | 179.7° |
| N2 | C3 | C4 | H4 | 0.0° | 0.3° |
| N2 | C3 | C8 | C7 | 180.0° | 180.0° |
| N2 | C3 | C8 | H8 | 0.0° | 0.0° |
| C3 | N2 | C10 | C11 | 61.1° | 90.0° |
| C3 | N2 | C10 | H101 | 173.6° | 150.0° |
| C3 | N2 | C10 | H102 | 64.1° | 30.0° |
| C10 | N2 | N3 | C1 | 98.7° | 5.4° |
| C10 | N2 | N3 | C2 | 80.8° | 174.9° |
| C10 | N2 | C3 | C4 | 0.3° | 84.2° |
| C10 | N2 | C3 | C8 | 179.7° | 96.1° |
| N2 | C10 | C11 | H101 | 125.3° | 120.0° |
| N2 | C10 | C11 | H102 | 125.3° | 119.9° |
| N2 | C10 | H101 | H102 | 116.6° | 120.0° |
| N2 | C10 | C11 | C12 | 47.2° | 90.0° |
| N2 | C10 | C11 | C16 | 132.0° | 90.0° |
| N3 | C1 | N4 | N5 | 0.1° | 0.0° |
| N3 | C1 | N4 | H1 | 180.0° | 180.0° |
| C1 | N3 | C2 | N5 | 0.1° | 0.3° |
| C1 | N3 | C2 | H2 | 179.9° | 180.0° |
| N3 | C2 | N5 | N4 | 0.0° | 0.4° |
| C2 | N3 | C1 | N4 | 0.1° | 0.2° |
| N3 | C2 | N5 | H2 | 180.0° | 179.7° |
| C2 | N3 | C1 | H1 | 179.9° | 179.8° |
| N5 | N4 | C1 | H1 | 180.0° | 180.0° |
| N4 | N5 | C2 | H2 | 179.9° | 180.0° |
| C1 | N4 | N5 | C2 | 0.0° | 0.3° |
| N6 | C9 | C6 | C5 | 104.5° | 105.7° |
| N6 | C9 | C6 | C7 | 75.4° | 74.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.4° |
| C3 | C4 | C5 | C6 | 0.0° | 0.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C3 | C8 | C7 | 0.0° | 0.3° |
| C4 | C3 | C8 | H8 | 180.0° | 179.8° |
| C8 | C3 | C4 | C5 | 0.0° | 0.5° |
| C8 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C3 | C8 | C7 | H8 | 180.0° | 180.0° |
| C3 | C8 | C7 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | C9 | 179.9° | 179.8° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.3° |
| C5 | C6 | C7 | C9 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C9 | C6 | C7 | C8 | 179.9° | 179.9° |
| C9 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| C11 | C10 | H101 | H102 | 116.5° | 120.0° |
| C10 | C11 | C12 | C16 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C10 | C11 | C12 | H12 | 0.8° | 0.1° |
| C10 | C11 | C16 | C15 | 179.1° | 179.8° |
| C10 | C11 | C16 | H16 | 0.9° | 0.0° |
| H101 | C10 | C11 | C12 | 78.0° | 150.0° |
| H101 | C10 | C11 | C16 | 102.7° | 30.0° |
| H102 | C10 | C11 | C12 | 172.5° | 29.9° |
| H102 | C10 | C11 | C16 | 6.8° | 150.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.2° |
| C12 | C11 | C16 | H16 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C16 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.4° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| C13 | C14 | C15 | C16 | 0.1° | 0.6° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| H13 | C13 | C14 | C15 | 179.9° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
