VCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C04 | sing | 1.38Å | 1.45Å | |
| C04 | N01 | doub | 1.33Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
| N01 | C01 | sing | 1.33Å | 1.34Å | Aromatic |
| C08 | C06 | sing | 1.47Å | 1.53Å | |
| C08 | C16 | sing | 1.53Å | 1.53Å | |
| C08 | C15 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | trip | 1.17Å | 1.19Å | |
| C05 | C03 | sing | 1.43Å | 1.52Å | |
| C03 | C02 | doub | 1.41Å | 1.40Å | Aromatic |
| C01 | N04 | sing | 1.38Å | 1.47Å | |
| C01 | N02 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| N02 | C02 | sing | 1.33Å | 1.35Å | Aromatic |
| C02 | C07 | sing | 1.48Å | 1.54Å | |
| C07 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N05 | sing | 1.39Å | 1.45Å | |
| N05 | S01 | sing | 1.66Å | 1.70Å | |
| O01 | S01 | doub | 1.42Å | 1.48Å | |
| S01 | O02 | doub | 1.42Å | 1.47Å | |
| S01 | C14 | sing | 1.81Å | 1.82Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| N03 | H13 | sing | 0.97Å | 1.00Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| N04 | H15 | sing | 0.97Å | 1.00Å | |
| N04 | H16 | sing | 0.97Å | 1.00Å | |
| N05 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C04 | N01 | 117.2° | 120.5° |
| N03 | C04 | C03 | 114.7° | 120.6° |
| C04 | N03 | H13 | 109.5° | 120.0° |
| C04 | N03 | H14 | 109.4° | 120.0° |
| N01 | C04 | C03 | 128.1° | 118.9° |
| C04 | N01 | C01 | 118.0° | 121.0° |
| C04 | C03 | C05 | 120.0° | 121.0° |
| C04 | C03 | C02 | 115.1° | 118.1° |
| N01 | C01 | N04 | 122.2° | 118.9° |
| N01 | C01 | N02 | 115.1° | 122.1° |
| C06 | C08 | C16 | 114.8° | 117.5° |
| C06 | C08 | C15 | 114.3° | 117.5° |
| C08 | C06 | C05 | 178.7° | 180.0° |
| C06 | C08 | H4 | 118.1° | 115.5° |
| C16 | C08 | C15 | 60.3° | 60.0° |
| C08 | C16 | C15 | 59.7° | 60.0° |
| C08 | C16 | H2 | 120.0° | 117.5° |
| C08 | C16 | H3 | 120.1° | 117.5° |
| C16 | C08 | H4 | 118.2° | 117.5° |
| C08 | C15 | C16 | 60.0° | 60.0° |
| C15 | C08 | H4 | 118.3° | 117.5° |
| C08 | C15 | H11 | 120.0° | 117.5° |
| C08 | C15 | H12 | 120.0° | 117.4° |
| C06 | C05 | C03 | 178.3° | 179.9° |
| C05 | C03 | C02 | 124.9° | 120.9° |
| C03 | C02 | N02 | 114.1° | 118.8° |
| C03 | C02 | C07 | 122.2° | 120.6° |
| N04 | C01 | N02 | 122.6° | 119.0° |
| C01 | N04 | H15 | 109.5° | 120.0° |
| C01 | N04 | H16 | 109.4° | 120.0° |
| C01 | N02 | C02 | 129.6° | 121.0° |
| C15 | C16 | H2 | 120.0° | 117.5° |
| C15 | C16 | H3 | 120.0° | 117.5° |
| C16 | C15 | H11 | 120.0° | 117.5° |
| C16 | C15 | H12 | 120.0° | 117.5° |
| N02 | C02 | C07 | 123.6° | 120.6° |
| C02 | C07 | C09 | 118.4° | 120.0° |
| C02 | C07 | C13 | 122.5° | 120.1° |
| C09 | C07 | C13 | 119.1° | 119.9° |
| C07 | C09 | C10 | 120.7° | 119.9° |
| C07 | C09 | H5 | 119.7° | 120.0° |
| C07 | C13 | C12 | 119.5° | 119.9° |
| C07 | C13 | H7 | 120.3° | 120.0° |
| C09 | C10 | C11 | 119.3° | 120.1° |
| C09 | C10 | H1 | 120.4° | 120.0° |
| C10 | C09 | H5 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.1° |
| C13 | C12 | H6 | 120.0° | 119.9° |
| C12 | C13 | H7 | 120.3° | 120.1° |
| C10 | C11 | C12 | 121.4° | 120.1° |
| C10 | C11 | N05 | 117.2° | 120.0° |
| C11 | C10 | H1 | 120.4° | 119.9° |
| C12 | C11 | N05 | 121.4° | 119.9° |
| C11 | C12 | H6 | 119.9° | 120.0° |
| C11 | N05 | S01 | 119.9° | 120.0° |
| C11 | N05 | H17 | 106.8° | 120.0° |
| N05 | S01 | O01 | 109.8° | 104.3° |
| N05 | S01 | O02 | 110.6° | 104.3° |
| N05 | S01 | C14 | 110.2° | 104.5° |
| S01 | N05 | H17 | 106.8° | 120.0° |
| O01 | S01 | O02 | 103.8° | 121.0° |
| O01 | S01 | C14 | 109.5° | 110.5° |
| O02 | S01 | C14 | 112.7° | 110.5° |
| S01 | C14 | H8 | 109.5° | 109.4° |
| S01 | C14 | H9 | 109.5° | 109.5° |
| S01 | C14 | H10 | 109.5° | 109.5° |
| H2 | C16 | H3 | 109.5° | 115.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.4° | 109.4° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 115.6° |
| H13 | N03 | H14 | 109.4° | 120.0° |
| H15 | N04 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C04 | N01 | C03 | 179.2° | 180.0° |
| N03 | C04 | N01 | C01 | 179.6° | 180.0° |
| N03 | C04 | C03 | C05 | 0.6° | 0.0° |
| N03 | C04 | C03 | C02 | 179.4° | 179.8° |
| C04 | N03 | H13 | H14 | 120.0° | 180.0° |
| N01 | C04 | C03 | C05 | 179.8° | 180.0° |
| N01 | C04 | C03 | C02 | 1.4° | 0.3° |
| C04 | N01 | C01 | N04 | 179.9° | 180.0° |
| C04 | N01 | C01 | N02 | 0.0° | 0.2° |
| N01 | C04 | N03 | H13 | 0.0° | 0.0° |
| N01 | C04 | N03 | H14 | 120.0° | 180.0° |
| C03 | C04 | N01 | C01 | 0.4° | 0.0° |
| C04 | C03 | C05 | C06 | 17.0° | 62.7° |
| C04 | C03 | C05 | C02 | 178.7° | 179.7° |
| C04 | C03 | C02 | N02 | 1.8° | 0.2° |
| C04 | C03 | C02 | C07 | 179.1° | 179.7° |
| C03 | C04 | N03 | H13 | 179.3° | 180.0° |
| C03 | C04 | N03 | H14 | 59.3° | 0.0° |
| N01 | C01 | N04 | N02 | 179.9° | 179.7° |
| N01 | C01 | N02 | C02 | 0.7° | 0.3° |
| N01 | C01 | N04 | H15 | 0.0° | 179.7° |
| N01 | C01 | N04 | H16 | 120.0° | 0.3° |
| C06 | C08 | C16 | C15 | 105.0° | 107.5° |
| C06 | C08 | C16 | H4 | 146.7° | 145.0° |
| C06 | C08 | C15 | H4 | 146.1° | 145.0° |
| C08 | C06 | C05 | C03 | 71.7° | 157.0° |
| C06 | C08 | C16 | H2 | 4.3° | 0.0° |
| C06 | C08 | C16 | H3 | 145.6° | 145.0° |
| C06 | C08 | C15 | H11 | 144.8° | 0.0° |
| C06 | C08 | C15 | H12 | 3.7° | 145.0° |
| C16 | C08 | C15 | H4 | 108.1° | 107.5° |
| C16 | C08 | C06 | C05 | 158.5° | 94.1° |
| C08 | C16 | C15 | H2 | 109.4° | 107.5° |
| C08 | C16 | C15 | H3 | 109.4° | 107.5° |
| C08 | C16 | H2 | H3 | 144.9° | 145.7° |
| C16 | C08 | C15 | H11 | 109.5° | 107.5° |
| C16 | C08 | C15 | H12 | 109.5° | 107.5° |
| C15 | C08 | C06 | C05 | 91.5° | 25.4° |
| C08 | C15 | H11 | H12 | 144.7° | 145.6° |
| C06 | C05 | C03 | C02 | 161.8° | 117.0° |
| C05 | C06 | C08 | H4 | 54.7° | 120.3° |
| C05 | C03 | C02 | N02 | 179.4° | 180.0° |
| C05 | C03 | C02 | C07 | 2.1° | 0.0° |
| C03 | C02 | N02 | C01 | 1.7° | 0.0° |
| C03 | C02 | N02 | C07 | 177.2° | 179.9° |
| C03 | C02 | C07 | C09 | 46.5° | 145.0° |
| C03 | C02 | C07 | C13 | 135.4° | 34.5° |
| N04 | C01 | N02 | C02 | 179.1° | 180.0° |
| C01 | N04 | H15 | H16 | 120.0° | 180.0° |
| C01 | N02 | C02 | C07 | 179.0° | 180.0° |
| N02 | C01 | N04 | H15 | 179.9° | 0.0° |
| N02 | C01 | N04 | H16 | 59.8° | 180.0° |
| C15 | C16 | H2 | H3 | 144.9° | 145.7° |
| C16 | C15 | H11 | H12 | 144.8° | 145.8° |
| N02 | C02 | C07 | C09 | 130.5° | 34.9° |
| N02 | C02 | C07 | C13 | 47.6° | 145.5° |
| C02 | C07 | C09 | C13 | 178.1° | 179.5° |
| C02 | C07 | C09 | C10 | 179.3° | 180.0° |
| C02 | C07 | C13 | C12 | 179.0° | 179.7° |
| C02 | C07 | C09 | H5 | 0.7° | 0.0° |
| C02 | C07 | C13 | H7 | 1.0° | 0.4° |
| C07 | C09 | C10 | H5 | 180.0° | 179.9° |
| C09 | C07 | C13 | C12 | 0.9° | 0.8° |
| C07 | C09 | C10 | C11 | 0.7° | 0.0° |
| C07 | C09 | C10 | H1 | 179.2° | 179.7° |
| C09 | C07 | C13 | H7 | 179.1° | 180.0° |
| C13 | C07 | C09 | C10 | 1.2° | 0.5° |
| C07 | C13 | C12 | H7 | 180.0° | 179.3° |
| C07 | C13 | C12 | C11 | 0.3° | 0.6° |
| C13 | C07 | C09 | H5 | 178.8° | 179.6° |
| C07 | C13 | C12 | H6 | 179.8° | 179.5° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.0° | 0.2° |
| C09 | C10 | C11 | N05 | 179.2° | 179.8° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | N05 | 179.5° | 180.0° |
| C10 | C11 | C12 | N05 | 179.3° | 179.9° |
| C10 | C11 | N05 | S01 | 151.0° | 75.2° |
| C11 | C10 | C09 | H5 | 179.3° | 180.0° |
| C10 | C11 | C12 | H6 | 179.8° | 180.0° |
| C10 | C11 | N05 | H17 | 29.5° | 104.8° |
| C12 | C11 | N05 | S01 | 29.8° | 104.8° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C12 | C13 | H7 | 179.7° | 179.8° |
| C12 | C11 | N05 | H17 | 151.2° | 75.3° |
| C11 | N05 | S01 | H17 | 121.5° | 180.0° |
| C11 | N05 | S01 | O01 | 34.5° | 51.8° |
| C11 | N05 | S01 | O02 | 79.5° | 179.6° |
| C11 | N05 | S01 | C14 | 155.2° | 64.3° |
| N05 | C11 | C10 | H1 | 0.8° | 0.0° |
| N05 | C11 | C12 | H6 | 0.5° | 0.1° |
| N05 | S01 | O01 | O02 | 118.3° | 116.7° |
| N05 | S01 | O01 | C14 | 121.1° | 111.7° |
| N05 | S01 | O02 | C14 | 123.9° | 111.7° |
| N05 | S01 | C14 | H8 | 180.0° | 64.9° |
| N05 | S01 | C14 | H9 | 60.0° | 175.1° |
| N05 | S01 | C14 | H10 | 60.0° | 55.0° |
| O01 | S01 | O02 | C14 | 118.3° | 131.5° |
| O01 | S01 | C14 | H8 | 59.1° | 176.5° |
| O01 | S01 | C14 | H9 | 60.9° | 63.4° |
| O01 | S01 | C14 | H10 | 179.1° | 56.6° |
| O01 | S01 | N05 | H17 | 87.0° | 128.2° |
| O02 | S01 | C14 | H8 | 55.8° | 46.8° |
| O02 | S01 | C14 | H9 | 175.9° | 73.3° |
| O02 | S01 | C14 | H10 | 64.2° | 166.7° |
| O02 | S01 | N05 | H17 | 159.0° | 0.3° |
| S01 | C14 | H8 | H9 | 120.0° | 120.0° |
| S01 | C14 | H8 | H10 | 120.0° | 119.9° |
| S01 | C14 | H9 | H10 | 120.0° | 120.0° |
| C14 | S01 | N05 | H17 | 33.7° | 115.8° |
| H1 | C10 | C09 | H5 | 0.8° | 0.2° |
| H2 | C16 | C08 | H4 | 142.3° | 145.0° |
| H2 | C16 | C15 | H11 | 141.1° | 0.1° |
| H2 | C16 | C15 | H12 | 0.1° | 145.1° |
| H3 | C16 | C08 | H4 | 1.1° | 0.0° |
| H3 | C16 | C15 | H11 | 0.0° | 145.0° |
| H3 | C16 | C15 | H12 | 141.1° | 0.1° |
| H4 | C08 | C15 | H11 | 1.3° | 145.0° |
| H4 | C08 | C15 | H12 | 142.4° | 0.0° |
| H6 | C12 | C13 | H7 | 0.3° | 0.3° |
| H8 | C14 | H9 | H10 | 119.9° | 120.0° |
