XXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | C25 | sing | 1.37Å | 1.35Å | Aromatic |
| N26 | C22 | sing | 1.37Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.34Å | 1.39Å | Aromatic |
| N21 | C22 | doub | 1.33Å | 1.38Å | Aromatic |
| N21 | C20 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.46Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.53Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| C10 | N09 | sing | 1.47Å | 1.48Å | |
| N16 | C17 | doub | 1.33Å | 1.31Å | Aromatic |
| N16 | C08 | sing | 1.33Å | 1.32Å | Aromatic |
| C17 | N27 | sing | 1.33Å | 1.35Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.40Å | |
| N09 | C08 | sing | 1.39Å | 1.48Å | |
| N09 | C15 | sing | 1.47Å | 1.47Å | |
| C08 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| N27 | C06 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C03 | sing | 1.51Å | 1.55Å | |
| O29 | S02 | doub | 1.42Å | 1.47Å | |
| O28 | S02 | doub | 1.42Å | 1.48Å | |
| S02 | C03 | sing | 1.81Å | 1.85Å | |
| S02 | N01 | sing | 1.66Å | 1.71Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C03 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N01 | H20 | sing | 0.97Å | 1.00Å | |
| N01 | H21 | sing | 0.97Å | 1.00Å | |
| N26 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N26 | C22 | 109.6° | 110.0° |
| N26 | C25 | C24 | 108.6° | 109.9° |
| N26 | C25 | H19 | 125.7° | 125.1° |
| C25 | N26 | H22 | 125.2° | 125.0° |
| N26 | C22 | N21 | 130.2° | 133.2° |
| N26 | C22 | C23 | 108.1° | 107.0° |
| C22 | N26 | H22 | 125.2° | 125.0° |
| C25 | C24 | C23 | 106.9° | 106.9° |
| C25 | C24 | H5 | 126.6° | 126.6° |
| C24 | C25 | H19 | 125.7° | 125.0° |
| C22 | N21 | C20 | 122.2° | 122.0° |
| N21 | C22 | C23 | 121.7° | 119.9° |
| N21 | C20 | C19 | 119.3° | 121.7° |
| N21 | C20 | H4 | 120.3° | 119.2° |
| C22 | C23 | C24 | 106.9° | 106.3° |
| C22 | C23 | C18 | 117.6° | 119.4° |
| C24 | C23 | C18 | 135.5° | 134.4° |
| C23 | C24 | H5 | 126.6° | 126.5° |
| C20 | C19 | C18 | 120.3° | 119.2° |
| C19 | C20 | H4 | 120.3° | 119.1° |
| C20 | C19 | H18 | 119.8° | 120.3° |
| C23 | C18 | C19 | 118.8° | 117.8° |
| C23 | C18 | C17 | 120.9° | 121.1° |
| C11 | C10 | C12 | 109.2° | 109.5° |
| C11 | C10 | N09 | 110.8° | 109.5° |
| C11 | C10 | H1 | 108.3° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C19 | C18 | C17 | 120.1° | 121.1° |
| C18 | C19 | H18 | 119.8° | 120.4° |
| C18 | C17 | N16 | 116.7° | 119.2° |
| C18 | C17 | N27 | 120.7° | 119.2° |
| C10 | C12 | O13 | 111.7° | 109.2° |
| C12 | C10 | N09 | 110.8° | 109.3° |
| C12 | C10 | H1 | 108.5° | 109.5° |
| C10 | C12 | H14 | 108.9° | 109.5° |
| C10 | C12 | H15 | 108.9° | 109.5° |
| C12 | O13 | C14 | 114.7° | 113.7° |
| O13 | C12 | H14 | 108.9° | 109.5° |
| O13 | C12 | H15 | 108.9° | 109.6° |
| C10 | N09 | C08 | 119.3° | 111.0° |
| C10 | N09 | C15 | 106.8° | 110.8° |
| N09 | C10 | H1 | 109.2° | 109.5° |
| C17 | N16 | C08 | 119.9° | 120.6° |
| N16 | C17 | N27 | 122.5° | 121.6° |
| N16 | C08 | N09 | 120.5° | 120.5° |
| N16 | C08 | C07 | 120.2° | 119.0° |
| C17 | N27 | C06 | 120.3° | 120.9° |
| O13 | C14 | C15 | 111.7° | 109.3° |
| O13 | C14 | H16 | 108.9° | 109.6° |
| O13 | C14 | H17 | 108.9° | 109.5° |
| C08 | N09 | C15 | 116.3° | 111.0° |
| N09 | C08 | C07 | 119.2° | 120.5° |
| N09 | C15 | C14 | 112.8° | 109.3° |
| N09 | C15 | H2 | 108.6° | 109.5° |
| N09 | C15 | H3 | 108.6° | 109.6° |
| C08 | C07 | C06 | 118.0° | 118.5° |
| C08 | C07 | H10 | 121.0° | 120.7° |
| N27 | C06 | C07 | 119.1° | 119.3° |
| N27 | C06 | C03 | 121.5° | 120.3° |
| C14 | C15 | H2 | 108.6° | 109.5° |
| C14 | C15 | H3 | 108.6° | 109.5° |
| C15 | C14 | H16 | 108.9° | 109.5° |
| C15 | C14 | H17 | 108.9° | 109.5° |
| C07 | C06 | C03 | 119.3° | 120.3° |
| C06 | C07 | H10 | 121.0° | 120.8° |
| C06 | C03 | S02 | 109.2° | 115.6° |
| C06 | C03 | C04 | 107.2° | 117.5° |
| C06 | C03 | C05 | 139.3° | 117.5° |
| O29 | S02 | O28 | 99.6° | 121.1° |
| O29 | S02 | C03 | 111.9° | 110.5° |
| O29 | S02 | N01 | 111.8° | 104.3° |
| O28 | S02 | C03 | 107.9° | 110.5° |
| O28 | S02 | N01 | 110.9° | 104.3° |
| C03 | S02 | N01 | 113.8° | 104.4° |
| S02 | C03 | C04 | 114.3° | 117.5° |
| S02 | C03 | C05 | 111.0° | 117.5° |
| S02 | N01 | H20 | 109.5° | 120.1° |
| S02 | N01 | H21 | 109.5° | 120.0° |
| C04 | C03 | C05 | 60.2° | 60.0° |
| C03 | C04 | C05 | 59.8° | 60.0° |
| C03 | C04 | H6 | 120.0° | 117.5° |
| C03 | C04 | H7 | 120.0° | 117.5° |
| C03 | C05 | C04 | 60.0° | 60.0° |
| C03 | C05 | H8 | 120.0° | 117.6° |
| C03 | C05 | H9 | 120.0° | 117.5° |
| C05 | C04 | H6 | 120.1° | 117.5° |
| C05 | C04 | H7 | 120.0° | 117.5° |
| C04 | C05 | H8 | 120.0° | 117.5° |
| C04 | C05 | H9 | 120.0° | 117.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 115.6° |
| H8 | C05 | H9 | 109.5° | 115.6° |
| H11 | C11 | H12 | 109.4° | 109.4° |
| H11 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.6° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H20 | N01 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | N26 | C22 | H22 | 180.0° | 179.7° |
| N26 | C25 | C24 | H19 | 180.0° | 179.6° |
| C25 | N26 | C22 | N21 | 180.0° | 179.7° |
| C25 | N26 | C22 | C23 | 0.4° | 0.0° |
| N26 | C25 | C24 | C23 | 0.4° | 0.5° |
| N26 | C25 | C24 | H5 | 179.6° | 180.0° |
| C22 | N26 | C25 | C24 | 0.5° | 0.3° |
| N26 | C22 | N21 | C23 | 179.6° | 179.7° |
| N26 | C22 | N21 | C20 | 179.6° | 179.6° |
| N26 | C22 | C23 | C24 | 0.1° | 0.3° |
| N26 | C22 | C23 | C18 | 178.3° | 180.0° |
| C22 | N26 | C25 | H19 | 179.5° | 179.9° |
| C25 | C24 | C23 | C22 | 0.2° | 0.5° |
| C25 | C24 | C23 | H5 | 180.0° | 179.5° |
| C25 | C24 | C23 | C18 | 178.2° | 179.9° |
| C24 | C25 | N26 | H22 | 179.5° | 180.0° |
| N21 | C22 | C23 | C24 | 179.8° | 179.9° |
| C22 | N21 | C20 | C19 | 0.1° | 0.0° |
| N21 | C22 | C23 | C18 | 1.4° | 0.3° |
| C22 | N21 | C20 | H4 | 179.9° | 179.7° |
| N21 | C22 | N26 | H22 | 0.0° | 0.0° |
| C20 | N21 | C22 | C23 | 0.1° | 0.0° |
| N21 | C20 | C19 | H4 | 180.0° | 179.8° |
| N21 | C20 | C19 | C18 | 1.3° | 0.3° |
| N21 | C20 | C19 | H18 | 178.7° | 179.8° |
| C22 | C23 | C24 | C18 | 178.0° | 179.6° |
| C22 | C23 | C18 | C19 | 2.7° | 0.6° |
| C22 | C23 | C18 | C17 | 177.9° | 180.0° |
| C22 | C23 | C24 | H5 | 179.8° | 180.0° |
| C23 | C22 | N26 | H22 | 179.6° | 179.7° |
| C24 | C23 | C18 | C19 | 179.5° | 179.9° |
| C24 | C23 | C18 | C17 | 4.3° | 0.5° |
| C23 | C24 | C25 | H19 | 179.6° | 180.0° |
| C20 | C19 | C18 | C23 | 2.8° | 0.6° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 178.0° | 180.0° |
| C23 | C18 | C19 | C17 | 175.2° | 179.4° |
| C23 | C18 | C17 | N16 | 23.2° | 0.9° |
| C23 | C18 | C17 | N27 | 160.6° | 179.4° |
| C18 | C23 | C24 | H5 | 1.8° | 0.4° |
| C23 | C18 | C19 | H18 | 177.3° | 179.5° |
| C11 | C10 | C12 | N09 | 122.2° | 120.0° |
| C11 | C10 | C12 | H1 | 117.9° | 120.1° |
| C11 | C10 | C12 | O13 | 65.0° | 63.1° |
| C11 | C10 | N09 | H1 | 119.2° | 120.1° |
| C11 | C10 | N09 | C08 | 70.5° | 62.4° |
| C11 | C10 | N09 | C15 | 63.9° | 61.4° |
| C10 | C11 | H11 | H12 | 120.0° | 120.0° |
| C10 | C11 | H11 | H13 | 120.0° | 120.1° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C12 | H14 | 55.3° | 56.8° |
| C11 | C10 | C12 | H15 | 174.7° | 177.0° |
| C19 | C18 | C17 | N16 | 151.9° | 179.8° |
| C19 | C18 | C17 | N27 | 24.3° | 0.0° |
| C18 | C19 | C20 | H4 | 178.6° | 180.0° |
| C18 | C17 | N16 | N27 | 176.1° | 179.7° |
| C18 | C17 | N16 | C08 | 178.0° | 179.7° |
| C18 | C17 | N27 | C06 | 177.7° | 179.9° |
| C17 | C18 | C19 | H18 | 2.0° | 0.1° |
| C10 | C12 | O13 | H14 | 120.3° | 119.9° |
| C10 | C12 | O13 | H15 | 120.3° | 119.9° |
| C12 | C10 | N09 | H1 | 119.5° | 119.9° |
| C10 | C12 | O13 | C14 | 53.5° | 58.7° |
| C12 | C10 | N09 | C08 | 168.2° | 177.6° |
| C12 | C10 | N09 | C15 | 57.5° | 58.6° |
| C12 | C10 | C11 | H11 | 180.0° | 179.8° |
| C12 | C10 | C11 | H12 | 60.0° | 60.2° |
| C12 | C10 | C11 | H13 | 60.0° | 59.8° |
| C10 | C12 | H14 | H15 | 119.0° | 120.1° |
| O13 | C12 | C10 | N09 | 57.2° | 56.9° |
| C12 | O13 | C14 | C15 | 51.1° | 58.7° |
| O13 | C12 | C10 | H1 | 177.1° | 176.9° |
| O13 | C12 | H14 | H15 | 119.0° | 120.2° |
| C12 | O13 | C14 | H16 | 171.4° | 61.2° |
| C12 | O13 | C14 | H17 | 69.3° | 178.7° |
| C10 | N09 | C08 | N16 | 21.2° | 0.8° |
| C10 | N09 | C08 | C15 | 130.2° | 123.6° |
| C10 | N09 | C08 | C07 | 157.9° | 180.0° |
| C10 | N09 | C15 | C14 | 56.2° | 58.6° |
| C10 | N09 | C15 | H2 | 176.7° | 61.3° |
| C10 | N09 | C15 | H3 | 64.3° | 178.6° |
| N09 | C10 | C11 | H11 | 57.8° | 60.0° |
| N09 | C10 | C11 | H12 | 177.8° | 180.0° |
| N09 | C10 | C11 | H13 | 62.2° | 60.0° |
| N09 | C10 | C12 | H14 | 177.6° | 176.8° |
| N09 | C10 | C12 | H15 | 63.1° | 63.1° |
| C17 | N16 | C08 | N09 | 179.7° | 179.7° |
| C17 | N16 | C08 | C07 | 1.2° | 0.5° |
| N16 | C17 | N27 | C06 | 1.8° | 0.2° |
| C08 | N16 | C17 | N27 | 1.8° | 0.0° |
| N16 | C08 | N09 | C07 | 179.1° | 179.2° |
| N16 | C08 | N09 | C15 | 151.4° | 122.9° |
| N16 | C08 | C07 | C06 | 0.6° | 0.8° |
| N16 | C08 | C07 | H10 | 179.5° | 179.8° |
| C17 | N27 | C06 | C07 | 1.0° | 0.0° |
| C17 | N27 | C06 | C03 | 179.0° | 180.0° |
| O13 | C14 | C15 | N09 | 53.2° | 56.9° |
| O13 | C14 | C15 | H16 | 120.3° | 120.0° |
| O13 | C14 | C15 | H17 | 120.3° | 119.9° |
| O13 | C14 | C15 | H2 | 173.7° | 63.1° |
| O13 | C14 | C15 | H3 | 67.3° | 176.9° |
| C14 | O13 | C12 | H14 | 173.8° | 178.6° |
| C14 | O13 | C12 | H15 | 66.8° | 61.2° |
| O13 | C14 | H16 | H17 | 119.0° | 120.1° |
| C08 | N09 | C15 | C14 | 167.9° | 177.6° |
| N09 | C08 | C07 | C06 | 179.6° | 180.0° |
| C08 | N09 | C10 | H1 | 48.7° | 57.7° |
| C08 | N09 | C15 | H2 | 47.4° | 62.5° |
| C08 | N09 | C15 | H3 | 71.6° | 57.6° |
| N09 | C08 | C07 | H10 | 0.4° | 0.6° |
| C15 | N09 | C08 | C07 | 27.7° | 56.3° |
| N09 | C15 | C14 | H2 | 120.5° | 119.9° |
| N09 | C15 | C14 | H3 | 120.5° | 120.0° |
| C15 | N09 | C10 | H1 | 176.9° | 178.6° |
| N09 | C15 | H2 | H3 | 118.5° | 120.1° |
| N09 | C15 | C14 | H16 | 173.5° | 63.1° |
| N09 | C15 | C14 | H17 | 67.1° | 176.8° |
| C08 | C07 | C06 | N27 | 0.5° | 0.5° |
| C08 | C07 | C06 | H10 | 180.0° | 179.4° |
| C08 | C07 | C06 | C03 | 178.5° | 179.5° |
| N27 | C06 | C07 | C03 | 178.0° | 179.9° |
| N27 | C06 | C03 | S02 | 30.9° | 20.7° |
| N27 | C06 | C03 | C04 | 93.5° | 125.0° |
| N27 | C06 | C03 | C05 | 157.6° | 166.3° |
| N27 | C06 | C07 | H10 | 179.6° | 180.0° |
| C14 | C15 | H2 | H3 | 118.5° | 120.1° |
| C15 | C14 | H16 | H17 | 119.0° | 120.1° |
| C07 | C06 | C03 | S02 | 147.1° | 159.3° |
| C07 | C06 | C03 | C04 | 88.5° | 55.1° |
| C07 | C06 | C03 | C05 | 24.4° | 13.6° |
| C06 | C03 | S02 | O29 | 48.5° | 72.0° |
| C06 | C03 | S02 | O28 | 60.1° | 151.2° |
| C06 | C03 | S02 | C04 | 120.1° | 145.7° |
| C06 | C03 | S02 | C05 | 174.1° | 145.7° |
| C06 | C03 | S02 | N01 | 176.5° | 39.6° |
| C06 | C03 | C04 | C05 | 137.5° | 107.5° |
| C06 | C03 | C04 | H6 | 28.1° | 0.1° |
| C06 | C03 | C04 | H7 | 113.0° | 145.0° |
| C06 | C03 | C05 | H8 | 168.8° | 145.0° |
| C06 | C03 | C05 | H9 | 27.7° | 0.0° |
| C03 | C06 | C07 | H10 | 1.5° | 0.1° |
| O29 | S02 | O28 | C03 | 116.9° | 131.5° |
| O29 | S02 | O28 | N01 | 117.9° | 116.8° |
| O29 | S02 | C03 | N01 | 128.0° | 111.6° |
| O29 | S02 | C03 | C04 | 71.6° | 73.7° |
| O29 | S02 | C03 | C05 | 137.4° | 142.3° |
| O29 | S02 | N01 | H20 | 180.0° | 17.1° |
| O29 | S02 | N01 | H21 | 60.0° | 163.0° |
| O28 | S02 | C03 | N01 | 123.4° | 111.7° |
| O28 | S02 | C03 | C04 | 179.8° | 63.1° |
| O28 | S02 | C03 | C05 | 114.0° | 5.5° |
| O28 | S02 | N01 | H20 | 69.8° | 144.9° |
| O28 | S02 | N01 | H21 | 170.2° | 35.1° |
| S02 | C03 | C04 | C05 | 101.2° | 107.5° |
| S02 | C03 | C04 | H6 | 149.3° | 145.1° |
| S02 | C03 | C04 | H7 | 8.2° | 0.0° |
| S02 | C03 | C05 | H8 | 2.6° | 0.0° |
| S02 | C03 | C05 | H9 | 143.7° | 145.1° |
| C03 | S02 | N01 | H20 | 52.0° | 99.0° |
| C03 | S02 | N01 | H21 | 68.0° | 81.0° |
| N01 | S02 | C03 | C04 | 56.4° | 174.7° |
| N01 | S02 | C03 | C05 | 9.4° | 106.1° |
| S02 | N01 | H20 | H21 | 120.0° | 179.9° |
| C03 | C04 | C05 | H6 | 109.4° | 107.4° |
| C03 | C04 | C05 | H7 | 109.4° | 107.5° |
| C03 | C04 | H6 | H7 | 144.8° | 145.7° |
| C04 | C03 | C05 | H8 | 109.4° | 107.5° |
| C04 | C03 | C05 | H9 | 109.5° | 107.5° |
| C03 | C05 | H8 | H9 | 144.8° | 145.7° |
| C05 | C04 | H6 | H7 | 144.8° | 145.7° |
| C04 | C05 | H8 | H9 | 144.7° | 145.6° |
| H1 | C10 | C11 | H11 | 62.0° | 60.1° |
| H1 | C10 | C11 | H12 | 58.0° | 59.9° |
| H1 | C10 | C11 | H13 | 178.0° | 179.9° |
| H1 | C10 | C12 | H14 | 62.6° | 63.2° |
| H1 | C10 | C12 | H15 | 56.8° | 56.9° |
| H2 | C15 | C14 | H16 | 66.0° | 176.9° |
| H2 | C15 | C14 | H17 | 53.4° | 56.9° |
| H3 | C15 | C14 | H16 | 53.0° | 56.9° |
| H3 | C15 | C14 | H17 | 172.3° | 63.2° |
| H4 | C20 | C19 | H18 | 1.3° | 0.0° |
| H5 | C24 | C25 | H19 | 0.4° | 0.4° |
| H6 | C04 | C05 | H8 | 141.1° | 145.0° |
| H6 | C04 | C05 | H9 | 0.0° | 0.0° |
| H7 | C04 | C05 | H8 | 0.1° | 0.0° |
| H7 | C04 | C05 | H9 | 141.1° | 145.0° |
| H11 | C11 | H12 | H13 | 120.0° | 119.9° |
| H19 | C25 | N26 | H22 | 0.5° | 0.4° |
