TZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.39Å | |
| O02 | C03 | sing | 1.36Å | 1.39Å | |
| C12 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| N10 | C09 | doub | 1.31Å | 1.32Å | Aromatic |
| N10 | C11 | sing | 1.34Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C06 | doub | 1.42Å | 1.36Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.43Å | Aromatic |
| C07 | O13 | sing | 1.36Å | 1.36Å | |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| O13 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N20 | sing | 1.40Å | 1.45Å | |
| N20 | S21 | sing | 1.66Å | 1.74Å | |
| N24 | S21 | sing | 1.66Å | 1.71Å | |
| S21 | O22 | doub | 1.42Å | 1.47Å | |
| S21 | O23 | doub | 1.42Å | 1.46Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å | |
| N24 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 117.7° | 117.0° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.4° | 109.5° |
| O02 | C01 | H4 | 109.4° | 109.5° |
| O02 | C03 | C12 | 119.6° | 119.6° |
| O02 | C03 | C04 | 119.6° | 119.6° |
| C03 | C12 | C11 | 120.0° | 119.6° |
| C12 | C03 | C04 | 120.8° | 120.8° |
| C03 | C12 | H9 | 120.0° | 120.2° |
| C12 | C11 | N10 | 120.4° | 120.9° |
| C12 | C11 | C06 | 118.8° | 119.2° |
| C11 | C12 | H9 | 120.0° | 120.2° |
| C09 | N10 | C11 | 122.8° | 121.6° |
| N10 | C09 | C08 | 120.3° | 121.9° |
| N10 | C09 | H8 | 119.9° | 119.1° |
| N10 | C11 | C06 | 120.8° | 119.9° |
| C03 | C04 | C05 | 119.9° | 120.8° |
| C03 | C04 | H5 | 120.1° | 119.6° |
| C09 | C08 | C07 | 117.4° | 119.7° |
| C09 | C08 | H7 | 121.3° | 120.2° |
| C08 | C09 | H8 | 119.8° | 119.0° |
| C11 | C06 | C07 | 117.4° | 118.9° |
| C11 | C06 | C05 | 121.9° | 119.8° |
| C08 | C07 | C06 | 121.3° | 118.0° |
| C08 | C07 | O13 | 125.7° | 121.0° |
| C07 | C08 | H7 | 121.3° | 120.1° |
| C04 | C05 | C06 | 118.6° | 119.9° |
| C05 | C04 | H5 | 120.1° | 119.6° |
| C04 | C05 | H6 | 120.7° | 120.1° |
| C07 | C06 | C05 | 120.7° | 121.3° |
| C06 | C07 | O13 | 113.0° | 121.0° |
| C06 | C05 | H6 | 120.7° | 120.1° |
| C07 | O13 | C14 | 118.3° | 118.0° |
| C14 | C19 | C18 | 117.8° | 120.0° |
| C19 | C14 | O13 | 123.7° | 120.0° |
| C19 | C14 | C15 | 122.3° | 120.0° |
| C14 | C19 | H12 | 121.1° | 120.0° |
| C19 | C18 | C17 | 119.7° | 120.0° |
| C19 | C18 | H11 | 120.2° | 120.0° |
| C18 | C19 | H12 | 121.1° | 120.0° |
| O13 | C14 | C15 | 113.9° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H1 | 120.1° | 120.0° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C18 | C17 | N20 | 124.0° | 120.0° |
| C17 | C18 | H11 | 120.1° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C16 | C15 | H1 | 120.1° | 120.0° |
| C15 | C16 | H10 | 120.3° | 120.0° |
| C16 | C17 | N20 | 115.1° | 120.0° |
| C17 | C16 | H10 | 120.3° | 120.0° |
| C17 | N20 | S21 | 114.4° | 120.0° |
| C17 | N20 | H13 | 108.2° | 120.0° |
| N20 | S21 | N24 | 113.7° | 107.2° |
| N20 | S21 | O22 | 113.6° | 106.4° |
| N20 | S21 | O23 | 109.8° | 106.4° |
| S21 | N20 | H13 | 108.2° | 120.0° |
| N24 | S21 | O22 | 107.0° | 106.4° |
| N24 | S21 | O23 | 111.1° | 106.4° |
| S21 | N24 | H14 | 109.5° | 120.0° |
| S21 | N24 | H15 | 109.4° | 120.0° |
| O22 | S21 | O23 | 100.9° | 123.1° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H14 | N24 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C12 | 64.3° | 179.7° |
| C01 | O02 | C03 | C04 | 117.8° | 0.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C03 | C12 | C04 | 177.9° | 179.8° |
| O02 | C03 | C12 | C11 | 178.9° | 179.8° |
| O02 | C03 | C04 | C05 | 178.4° | 179.9° |
| C03 | O02 | C01 | H2 | 180.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| O02 | C03 | C04 | H5 | 1.6° | 0.0° |
| O02 | C03 | C12 | H9 | 1.1° | 0.0° |
| C03 | C12 | C11 | H9 | 180.0° | 179.8° |
| C03 | C12 | C11 | N10 | 179.0° | 179.8° |
| C03 | C12 | C11 | C06 | 0.7° | 0.5° |
| C12 | C03 | C04 | C05 | 0.5° | 0.3° |
| C12 | C03 | C04 | H5 | 179.4° | 179.8° |
| C12 | C11 | N10 | C09 | 179.8° | 179.7° |
| C12 | C11 | N10 | C06 | 179.6° | 179.8° |
| C11 | C12 | C03 | C04 | 1.0° | 0.5° |
| C12 | C11 | C06 | C07 | 179.6° | 179.8° |
| C12 | C11 | C06 | C05 | 0.2° | 0.3° |
| N10 | C09 | C08 | H8 | 180.0° | 179.9° |
| C09 | N10 | C11 | C06 | 0.6° | 0.0° |
| N10 | C09 | C08 | C07 | 0.7° | 0.1° |
| N10 | C09 | C08 | H7 | 179.3° | 180.0° |
| C11 | N10 | C09 | C08 | 0.2° | 0.1° |
| N10 | C11 | C06 | C07 | 0.8° | 0.0° |
| N10 | C11 | C06 | C05 | 179.8° | 179.9° |
| C11 | N10 | C09 | H8 | 179.8° | 180.0° |
| N10 | C11 | C12 | H9 | 1.0° | 0.0° |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C03 | C04 | C05 | H6 | 179.7° | 180.0° |
| C04 | C03 | C12 | H9 | 178.9° | 179.7° |
| C09 | C08 | C07 | H7 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.5° | 0.1° |
| C09 | C08 | C07 | O13 | 178.2° | 180.0° |
| C11 | C06 | C07 | C08 | 0.2° | 0.0° |
| C11 | C06 | C05 | C04 | 0.7° | 0.1° |
| C11 | C06 | C07 | C05 | 179.4° | 180.0° |
| C11 | C06 | C07 | O13 | 177.8° | 180.0° |
| C11 | C06 | C05 | H6 | 179.3° | 180.0° |
| C06 | C11 | C12 | H9 | 179.3° | 179.7° |
| C08 | C07 | C06 | O13 | 178.0° | 179.9° |
| C08 | C07 | C06 | C05 | 179.6° | 179.9° |
| C08 | C07 | O13 | C14 | 10.1° | 5.5° |
| C07 | C08 | C09 | H8 | 179.3° | 180.0° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C06 | C07 | O13 | C14 | 172.0° | 174.4° |
| C07 | C06 | C05 | H6 | 0.1° | 0.0° |
| C06 | C07 | C08 | H7 | 179.5° | 180.0° |
| C05 | C06 | C07 | O13 | 1.6° | 0.0° |
| C06 | C05 | C04 | H5 | 179.7° | 180.0° |
| C07 | O13 | C14 | C19 | 92.5° | 76.8° |
| C07 | O13 | C14 | C15 | 91.1° | 103.3° |
| O13 | C07 | C08 | H7 | 1.8° | 0.1° |
| C14 | C19 | C18 | H12 | 180.0° | 179.9° |
| C19 | C14 | O13 | C15 | 176.5° | 179.9° |
| C14 | C19 | C18 | C17 | 1.0° | 0.2° |
| C19 | C14 | C15 | C16 | 1.4° | 0.1° |
| C19 | C14 | C15 | H1 | 178.6° | 179.7° |
| C14 | C19 | C18 | H11 | 178.9° | 179.7° |
| C18 | C19 | C14 | O13 | 176.7° | 180.0° |
| C18 | C19 | C14 | C15 | 0.6° | 0.1° |
| C19 | C18 | C17 | H11 | 180.0° | 179.5° |
| C19 | C18 | C17 | C16 | 1.8° | 0.5° |
| C19 | C18 | C17 | N20 | 178.1° | 180.0° |
| O13 | C14 | C15 | C16 | 177.9° | 180.0° |
| O13 | C14 | C15 | H1 | 2.0° | 0.2° |
| O13 | C14 | C19 | H12 | 3.3° | 0.1° |
| C14 | C15 | C16 | H1 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.6° | 0.3° |
| C14 | C15 | C16 | H10 | 179.4° | 179.7° |
| C15 | C14 | C19 | H12 | 179.4° | 180.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.6° |
| C18 | C17 | C16 | N20 | 176.6° | 179.4° |
| C18 | C17 | N20 | S21 | 120.4° | 105.6° |
| C18 | C17 | C16 | H10 | 179.0° | 179.4° |
| C17 | C18 | C19 | H12 | 179.0° | 179.7° |
| C18 | C17 | N20 | H13 | 0.3° | 74.4° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | N20 | 177.5° | 180.0° |
| C16 | C17 | N20 | S21 | 56.0° | 75.0° |
| C17 | C16 | C15 | H1 | 179.4° | 180.0° |
| C16 | C17 | C18 | H11 | 178.2° | 179.9° |
| C16 | C17 | N20 | H13 | 176.7° | 105.1° |
| C17 | N20 | S21 | H13 | 120.7° | 180.0° |
| C17 | N20 | S21 | N24 | 64.9° | 63.2° |
| C17 | N20 | S21 | O22 | 57.7° | 176.8° |
| C17 | N20 | S21 | O23 | 169.9° | 50.3° |
| N20 | C17 | C16 | H10 | 2.4° | 0.0° |
| N20 | C17 | C18 | H11 | 1.9° | 0.5° |
| N20 | S21 | N24 | O22 | 126.3° | 113.5° |
| N20 | S21 | N24 | O23 | 124.5° | 113.6° |
| N20 | S21 | O22 | O23 | 117.5° | 122.9° |
| N20 | S21 | N24 | H14 | 180.0° | 155.0° |
| N20 | S21 | N24 | H15 | 60.0° | 25.0° |
| N24 | S21 | O22 | O23 | 116.2° | 123.0° |
| N24 | S21 | N20 | H13 | 55.8° | 116.7° |
| S21 | N24 | H14 | H15 | 120.0° | 180.0° |
| O22 | S21 | N20 | H13 | 178.5° | 3.2° |
| O22 | S21 | N24 | H14 | 53.7° | 41.5° |
| O22 | S21 | N24 | H15 | 66.3° | 138.5° |
| O23 | S21 | N20 | H13 | 69.4° | 129.7° |
| O23 | S21 | N24 | H14 | 55.5° | 91.4° |
| O23 | S21 | N24 | H15 | 175.5° | 88.5° |
| H1 | C15 | C16 | H10 | 0.6° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C04 | C05 | H6 | 0.3° | 0.0° |
| H7 | C08 | C09 | H8 | 0.7° | 0.1° |
| H11 | C18 | C19 | H12 | 1.1° | 0.2° |
