VZ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | N13 | sing | 1.40Å | 1.43Å | |
| N13 | C11 | sing | 1.35Å | 1.44Å | |
| C11 | O12 | doub | 1.22Å | 1.20Å | |
| C11 | N10 | sing | 1.35Å | 1.43Å | |
| N10 | C09 | sing | 1.46Å | 1.41Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C08 | S22 | sing | 1.81Å | 1.86Å | |
| O24 | S22 | doub | 1.42Å | 1.48Å | |
| S22 | O23 | doub | 1.42Å | 1.43Å | |
| S22 | N07 | sing | 1.66Å | 1.71Å | |
| N07 | C04 | sing | 1.40Å | 1.45Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.35Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.36Å | Aromatic |
| C01 | S25 | sing | 1.76Å | 1.78Å | |
| N28 | S25 | sing | 1.66Å | 1.68Å | |
| O27 | S25 | doub | 1.42Å | 1.45Å | |
| S25 | O26 | doub | 1.42Å | 1.44Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| N07 | H13 | sing | 0.97Å | 1.00Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å | |
| N13 | H19 | sing | 0.97Å | 1.00Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| N28 | H21 | sing | 0.97Å | 1.00Å | |
| N28 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C18 | C17 | 126.2° | 120.0° |
| C20 | C18 | C19 | 113.2° | 120.0° |
| C18 | C20 | H3 | 109.5° | 109.4° |
| C18 | C20 | H4 | 109.5° | 109.4° |
| C18 | C20 | H5 | 109.5° | 109.5° |
| C18 | C17 | C16 | 117.9° | 120.1° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C18 | C17 | H2 | 121.1° | 119.9° |
| C17 | C16 | C21 | 126.3° | 120.0° |
| C17 | C16 | C15 | 120.7° | 120.0° |
| C16 | C17 | H2 | 121.0° | 119.9° |
| C18 | C19 | C14 | 120.0° | 120.0° |
| C18 | C19 | H20 | 120.0° | 120.0° |
| C21 | C16 | C15 | 113.0° | 120.0° |
| C16 | C21 | H6 | 109.5° | 109.5° |
| C16 | C21 | H7 | 109.5° | 109.5° |
| C16 | C21 | H8 | 109.5° | 109.4° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H1 | 120.0° | 120.0° |
| C19 | C14 | C15 | 120.9° | 119.8° |
| C19 | C14 | N13 | 120.4° | 120.1° |
| C14 | C19 | H20 | 120.0° | 120.0° |
| C15 | C14 | N13 | 118.6° | 120.1° |
| C14 | C15 | H1 | 120.1° | 120.0° |
| C14 | N13 | C11 | 114.1° | 120.0° |
| C14 | N13 | H19 | 122.9° | 120.0° |
| N13 | C11 | O12 | 120.2° | 120.0° |
| N13 | C11 | N10 | 111.5° | 120.0° |
| C11 | N13 | H19 | 122.9° | 120.0° |
| O12 | C11 | N10 | 128.3° | 120.0° |
| C11 | N10 | C09 | 128.7° | 120.0° |
| C11 | N10 | H18 | 115.6° | 120.0° |
| N10 | C09 | C08 | 102.0° | 109.5° |
| N10 | C09 | H16 | 111.3° | 109.5° |
| N10 | C09 | H17 | 111.3° | 109.5° |
| C09 | N10 | H18 | 115.6° | 120.0° |
| C09 | C08 | S22 | 98.0° | 109.5° |
| C09 | C08 | H14 | 112.3° | 109.5° |
| C09 | C08 | H15 | 112.2° | 109.4° |
| C08 | C09 | H16 | 111.3° | 109.5° |
| C08 | C09 | H17 | 111.3° | 109.5° |
| C08 | S22 | O24 | 114.0° | 110.6° |
| C08 | S22 | O23 | 125.2° | 110.6° |
| C08 | S22 | N07 | 107.8° | 104.5° |
| S22 | C08 | H14 | 112.3° | 109.5° |
| S22 | C08 | H15 | 112.2° | 109.5° |
| O24 | S22 | O23 | 101.1° | 121.0° |
| O24 | S22 | N07 | 117.2° | 104.2° |
| O23 | S22 | N07 | 90.0° | 104.3° |
| S22 | N07 | C04 | 120.3° | 120.0° |
| S22 | N07 | H13 | 106.7° | 120.0° |
| N07 | C04 | C05 | 130.5° | 120.1° |
| N07 | C04 | C03 | 106.5° | 120.1° |
| C04 | N07 | H13 | 106.7° | 120.0° |
| C05 | C04 | C03 | 122.9° | 119.8° |
| C04 | C05 | C06 | 117.1° | 119.9° |
| C04 | C05 | H11 | 121.5° | 120.1° |
| C04 | C03 | C02 | 119.4° | 119.9° |
| C04 | C03 | H10 | 120.3° | 120.0° |
| C05 | C06 | C01 | 118.1° | 120.1° |
| C06 | C05 | H11 | 121.5° | 120.0° |
| C05 | C06 | H12 | 121.0° | 120.0° |
| C03 | C02 | C01 | 120.8° | 120.1° |
| C03 | C02 | H9 | 119.6° | 119.9° |
| C02 | C03 | H10 | 120.3° | 120.1° |
| C06 | C01 | C02 | 121.3° | 120.1° |
| C06 | C01 | S25 | 126.4° | 119.9° |
| C01 | C06 | H12 | 121.0° | 120.0° |
| C02 | C01 | S25 | 112.3° | 119.9° |
| C01 | C02 | H9 | 119.6° | 119.9° |
| C01 | S25 | N28 | 109.0° | 107.2° |
| C01 | S25 | O27 | 106.6° | 106.4° |
| C01 | S25 | O26 | 106.1° | 106.4° |
| N28 | S25 | O27 | 111.7° | 106.4° |
| N28 | S25 | O26 | 108.9° | 106.4° |
| S25 | N28 | H21 | 109.5° | 120.0° |
| S25 | N28 | H22 | 109.5° | 120.0° |
| O27 | S25 | O26 | 114.2° | 123.1° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.4° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H8 | 109.4° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H16 | C09 | H17 | 109.5° | 109.5° |
| H21 | N28 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C18 | C17 | C19 | 179.4° | 179.2° |
| C20 | C18 | C17 | C16 | 179.4° | 180.0° |
| C20 | C18 | C19 | C14 | 179.6° | 179.7° |
| C20 | C18 | C17 | H2 | 0.6° | 0.8° |
| C18 | C20 | H3 | H4 | 120.0° | 120.0° |
| C18 | C20 | H3 | H5 | 120.0° | 120.0° |
| C18 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | C18 | C19 | H20 | 0.3° | 0.8° |
| C18 | C17 | C16 | H2 | 180.0° | 179.2° |
| C18 | C17 | C16 | C21 | 179.4° | 179.5° |
| C18 | C17 | C16 | C15 | 0.1° | 0.6° |
| C17 | C18 | C19 | C14 | 0.8° | 0.5° |
| C17 | C18 | C20 | H3 | 89.7° | 90.0° |
| C17 | C18 | C20 | H4 | 150.3° | 150.0° |
| C17 | C18 | C20 | H5 | 30.4° | 30.0° |
| C17 | C18 | C19 | H20 | 179.2° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.8° |
| C17 | C16 | C21 | C15 | 179.5° | 179.9° |
| C17 | C16 | C15 | C14 | 0.7° | 0.0° |
| C17 | C16 | C15 | H1 | 179.3° | 179.7° |
| C17 | C16 | C21 | H6 | 90.3° | 89.9° |
| C17 | C16 | C21 | H7 | 149.7° | 150.0° |
| C17 | C16 | C21 | H8 | 29.7° | 30.1° |
| C18 | C19 | C14 | H20 | 180.0° | 179.5° |
| C18 | C19 | C14 | C15 | 1.6° | 0.0° |
| C18 | C19 | C14 | N13 | 179.5° | 180.0° |
| C19 | C18 | C17 | H2 | 180.0° | 180.0° |
| C19 | C18 | C20 | H3 | 89.8° | 90.8° |
| C19 | C18 | C20 | H4 | 30.2° | 29.2° |
| C19 | C18 | C20 | H5 | 150.2° | 149.2° |
| C21 | C16 | C15 | C14 | 179.8° | 179.9° |
| C21 | C16 | C15 | H1 | 0.2° | 0.3° |
| C21 | C16 | C17 | H2 | 0.6° | 0.3° |
| C16 | C21 | H6 | H7 | 120.0° | 120.0° |
| C16 | C21 | H6 | H8 | 120.0° | 119.9° |
| C16 | C21 | H7 | H8 | 120.0° | 119.9° |
| C16 | C15 | C14 | C19 | 1.5° | 0.3° |
| C16 | C15 | C14 | H1 | 180.0° | 179.7° |
| C16 | C15 | C14 | N13 | 179.4° | 179.7° |
| C15 | C16 | C17 | H2 | 179.9° | 179.8° |
| C15 | C16 | C21 | H6 | 90.2° | 90.0° |
| C15 | C16 | C21 | H7 | 29.8° | 30.1° |
| C15 | C16 | C21 | H8 | 149.8° | 150.0° |
| C19 | C14 | C15 | N13 | 177.9° | 180.0° |
| C19 | C14 | N13 | C11 | 63.5° | 33.1° |
| C19 | C14 | C15 | H1 | 178.5° | 180.0° |
| C19 | C14 | N13 | H19 | 116.5° | 147.0° |
| C15 | C14 | N13 | C11 | 114.4° | 146.9° |
| C15 | C14 | N13 | H19 | 65.6° | 33.0° |
| C15 | C14 | C19 | H20 | 178.4° | 179.5° |
| C14 | N13 | C11 | H19 | 180.0° | 180.0° |
| C14 | N13 | C11 | O12 | 0.4° | 5.0° |
| C14 | N13 | C11 | N10 | 179.1° | 175.0° |
| N13 | C14 | C15 | H1 | 0.6° | 0.0° |
| N13 | C14 | C19 | H20 | 0.5° | 0.5° |
| N13 | C11 | O12 | N10 | 179.4° | 180.0° |
| N13 | C11 | N10 | C09 | 177.4° | 180.0° |
| N13 | C11 | N10 | H18 | 2.7° | 0.0° |
| O12 | C11 | N10 | C09 | 2.1° | 0.0° |
| O12 | C11 | N10 | H18 | 177.9° | 180.0° |
| O12 | C11 | N13 | H19 | 179.6° | 174.9° |
| C11 | N10 | C09 | H18 | 180.0° | 180.0° |
| C11 | N10 | C09 | C08 | 124.0° | 180.0° |
| C11 | N10 | C09 | H16 | 5.2° | 60.0° |
| C11 | N10 | C09 | H17 | 117.2° | 60.0° |
| N10 | C11 | N13 | H19 | 0.9° | 5.0° |
| N10 | C09 | C08 | H16 | 118.8° | 120.0° |
| N10 | C09 | C08 | H17 | 118.8° | 120.0° |
| N10 | C09 | C08 | S22 | 137.3° | 180.0° |
| N10 | C09 | C08 | H14 | 104.6° | 60.0° |
| N10 | C09 | C08 | H15 | 19.2° | 60.0° |
| N10 | C09 | H16 | H17 | 123.5° | 120.0° |
| C09 | C08 | S22 | H14 | 118.1° | 120.0° |
| C09 | C08 | S22 | H15 | 118.1° | 119.9° |
| C09 | C08 | S22 | O24 | 115.1° | 63.7° |
| C09 | C08 | S22 | O23 | 9.8° | 73.0° |
| C09 | C08 | S22 | N07 | 112.9° | 175.3° |
| C09 | C08 | H14 | H15 | 125.4° | 120.0° |
| C08 | C09 | H16 | H17 | 123.4° | 120.0° |
| C08 | C09 | N10 | H18 | 56.0° | 0.0° |
| C08 | S22 | O24 | O23 | 137.0° | 131.6° |
| C08 | S22 | O24 | N07 | 127.3° | 111.7° |
| C08 | S22 | O23 | N07 | 112.0° | 111.8° |
| C08 | S22 | N07 | C04 | 46.7° | 65.6° |
| C08 | S22 | N07 | H13 | 74.9° | 114.4° |
| S22 | C08 | H14 | H15 | 125.3° | 120.0° |
| S22 | C08 | C09 | H16 | 18.5° | 60.0° |
| S22 | C08 | C09 | H17 | 103.9° | 60.0° |
| O24 | S22 | O23 | N07 | 117.8° | 116.7° |
| O24 | S22 | N07 | C04 | 176.9° | 50.5° |
| O24 | S22 | N07 | H13 | 55.3° | 129.5° |
| O24 | S22 | C08 | H14 | 126.8° | 176.3° |
| O24 | S22 | C08 | H15 | 3.0° | 56.2° |
| O23 | S22 | N07 | C04 | 80.6° | 178.3° |
| O23 | S22 | N07 | H13 | 157.8° | 1.7° |
| O23 | S22 | C08 | H14 | 108.3° | 47.0° |
| O23 | S22 | C08 | H15 | 127.9° | 167.0° |
| S22 | N07 | C04 | H13 | 121.6° | 180.0° |
| S22 | N07 | C04 | C05 | 11.2° | 104.8° |
| S22 | N07 | C04 | C03 | 164.4° | 75.5° |
| N07 | S22 | C08 | H14 | 5.2° | 64.7° |
| N07 | S22 | C08 | H15 | 129.0° | 55.4° |
| N07 | C04 | C05 | C03 | 175.0° | 179.8° |
| N07 | C04 | C05 | C06 | 175.8° | 180.0° |
| N07 | C04 | C03 | C02 | 171.0° | 179.7° |
| N07 | C04 | C03 | H10 | 9.0° | 0.3° |
| N07 | C04 | C05 | H11 | 4.2° | 0.3° |
| C04 | C05 | C06 | H11 | 180.0° | 179.7° |
| C05 | C04 | C03 | C02 | 5.0° | 0.0° |
| C04 | C05 | C06 | C01 | 3.4° | 0.5° |
| C05 | C04 | C03 | H10 | 175.0° | 180.0° |
| C04 | C05 | C06 | H12 | 176.6° | 179.9° |
| C05 | C04 | N07 | H13 | 132.8° | 75.2° |
| C03 | C04 | C05 | C06 | 0.8° | 0.2° |
| C04 | C03 | C02 | H10 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 8.3° | 0.0° |
| C04 | C03 | C02 | H9 | 171.7° | 180.0° |
| C03 | C04 | C05 | H11 | 179.2° | 180.0° |
| C03 | C04 | N07 | H13 | 42.8° | 104.5° |
| C05 | C06 | C01 | H12 | 180.0° | 179.6° |
| C05 | C06 | C01 | C02 | 0.2° | 0.5° |
| C05 | C06 | C01 | S25 | 179.0° | 179.7° |
| C03 | C02 | C01 | C06 | 5.7° | 0.2° |
| C03 | C02 | C01 | H9 | 180.0° | 180.0° |
| C03 | C02 | C01 | S25 | 174.9° | 180.0° |
| C06 | C01 | C02 | S25 | 179.4° | 179.8° |
| C06 | C01 | S25 | N28 | 131.5° | 90.2° |
| C06 | C01 | S25 | O27 | 10.8° | 156.2° |
| C06 | C01 | S25 | O26 | 111.3° | 23.3° |
| C06 | C01 | C02 | H9 | 174.3° | 179.7° |
| C01 | C06 | C05 | H11 | 176.6° | 179.7° |
| C02 | C01 | S25 | N28 | 47.8° | 90.0° |
| C02 | C01 | S25 | O27 | 168.5° | 23.6° |
| C02 | C01 | S25 | O26 | 69.4° | 156.5° |
| C01 | C02 | C03 | H10 | 171.7° | 180.0° |
| C02 | C01 | C06 | H12 | 179.8° | 179.9° |
| C01 | S25 | N28 | O27 | 117.6° | 113.6° |
| C01 | S25 | N28 | O26 | 115.4° | 113.5° |
| C01 | S25 | O27 | O26 | 116.9° | 122.9° |
| S25 | C01 | C02 | H9 | 5.1° | 0.0° |
| S25 | C01 | C06 | H12 | 1.0° | 0.2° |
| C01 | S25 | N28 | H21 | 180.0° | 150.0° |
| C01 | S25 | N28 | H22 | 60.0° | 30.0° |
| N28 | S25 | O27 | O26 | 124.2° | 122.9° |
| S25 | N28 | H21 | H22 | 120.0° | 180.0° |
| O27 | S25 | N28 | H21 | 62.4° | 96.5° |
| O27 | S25 | N28 | H22 | 57.6° | 83.5° |
| O26 | S25 | N28 | H21 | 64.6° | 36.5° |
| O26 | S25 | N28 | H22 | 175.3° | 143.6° |
| H3 | C20 | H4 | H5 | 120.0° | 120.1° |
| H6 | C21 | H7 | H8 | 120.0° | 120.1° |
| H9 | C02 | C03 | H10 | 8.3° | 0.0° |
| H11 | C05 | C06 | H12 | 3.3° | 0.2° |
| H14 | C08 | C09 | H16 | 136.6° | 60.0° |
| H14 | C08 | C09 | H17 | 14.2° | NaN° |
| H15 | C08 | C09 | H16 | 99.6° | 180.0° |
| H15 | C08 | C09 | H17 | 138.0° | 60.0° |
| H16 | C09 | N10 | H18 | 174.8° | 120.0° |
| H17 | C09 | N10 | H18 | 62.8° | 120.0° |
