NRS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.43Å | Aromatic |
| C18 | C23 | doub | 1.42Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.44Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.36Å | 1.41Å | Aromatic |
| C16 | C25 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.47Å | |
| O01 | S02 | doub | 1.42Å | 1.47Å | |
| N15 | S02 | sing | 1.66Å | 1.72Å | |
| N15 | C26 | sing | 1.46Å | 1.45Å | |
| O27 | S02 | doub | 1.42Å | 1.47Å | |
| S02 | C03 | sing | 1.76Å | 1.79Å | |
| C03 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
| C05 | N10 | sing | 1.39Å | 1.48Å | |
| C06 | N07 | sing | 1.39Å | 1.48Å | |
| N10 | C09 | sing | 1.35Å | 1.43Å | |
| N07 | C08 | sing | 1.35Å | 1.42Å | |
| C09 | C08 | sing | 1.49Å | 1.50Å | |
| C09 | O11 | doub | 1.21Å | 1.18Å | |
| C08 | O12 | doub | 1.21Å | 1.18Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| N07 | H2 | sing | 0.97Å | 1.00Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 119.2° | 121.0° |
| C20 | C21 | C22 | 120.8° | 121.0° |
| C21 | C20 | H8 | 120.4° | 119.6° |
| C20 | C21 | H9 | 119.6° | 119.5° |
| C20 | C19 | C18 | 120.0° | 119.7° |
| C20 | C19 | H7 | 120.0° | 120.2° |
| C19 | C20 | H8 | 120.4° | 119.5° |
| C21 | C22 | C23 | 120.5° | 119.7° |
| C22 | C21 | H9 | 119.6° | 119.4° |
| C21 | C22 | H10 | 119.8° | 120.2° |
| C19 | C18 | C23 | 120.9° | 119.4° |
| C19 | C18 | C17 | 119.5° | 121.2° |
| C18 | C19 | H7 | 120.0° | 120.1° |
| C22 | C23 | C18 | 118.6° | 119.3° |
| C22 | C23 | C24 | 120.9° | 121.1° |
| C23 | C22 | H10 | 119.7° | 120.1° |
| C23 | C18 | C17 | 119.6° | 119.4° |
| C18 | C23 | C24 | 120.4° | 119.6° |
| C18 | C17 | C16 | 120.7° | 119.5° |
| C18 | C17 | H6 | 119.6° | 120.3° |
| C23 | C24 | C25 | 119.6° | 119.9° |
| C23 | C24 | H11 | 120.2° | 120.1° |
| C17 | C16 | C25 | 119.4° | 120.7° |
| C17 | C16 | N15 | 118.7° | 119.7° |
| C16 | C17 | H6 | 119.6° | 120.2° |
| C24 | C25 | C16 | 120.1° | 120.8° |
| C25 | C24 | H11 | 120.2° | 120.0° |
| C24 | C25 | H12 | 119.9° | 119.6° |
| C25 | C16 | N15 | 121.9° | 119.6° |
| C16 | C25 | H12 | 119.9° | 119.6° |
| C16 | N15 | S02 | 121.0° | 120.0° |
| C16 | N15 | C26 | 120.5° | 120.0° |
| O01 | S02 | N15 | 114.9° | 106.4° |
| O01 | S02 | O27 | 101.5° | 123.2° |
| O01 | S02 | C03 | 109.0° | 106.4° |
| S02 | N15 | C26 | 118.5° | 120.0° |
| N15 | S02 | O27 | 116.7° | 106.4° |
| N15 | S02 | C03 | 103.3° | 107.2° |
| N15 | C26 | H13 | 109.5° | 109.5° |
| N15 | C26 | H14 | 109.5° | 109.5° |
| N15 | C26 | H15 | 109.4° | 109.5° |
| O27 | S02 | C03 | 111.5° | 106.4° |
| S02 | C03 | C14 | 115.7° | 119.9° |
| S02 | C03 | C04 | 120.8° | 119.9° |
| C14 | C03 | C04 | 123.5° | 120.2° |
| C03 | C14 | C13 | 119.7° | 120.2° |
| C03 | C14 | H5 | 120.2° | 119.9° |
| C03 | C04 | C05 | 116.6° | 120.1° |
| C03 | C04 | H1 | 121.7° | 119.9° |
| C14 | C13 | C06 | 118.0° | 120.1° |
| C14 | C13 | H4 | 121.0° | 120.0° |
| C13 | C14 | H5 | 120.2° | 119.9° |
| C04 | C05 | C06 | 120.6° | 119.7° |
| C04 | C05 | N10 | 118.9° | 119.7° |
| C05 | C04 | H1 | 121.7° | 120.0° |
| C13 | C06 | C05 | 121.7° | 119.7° |
| C13 | C06 | N07 | 117.3° | 119.8° |
| C06 | C13 | H4 | 121.0° | 120.0° |
| C06 | C05 | N10 | 120.5° | 120.6° |
| C05 | C06 | N07 | 121.0° | 120.5° |
| C05 | N10 | C09 | 118.7° | 120.1° |
| C05 | N10 | H3 | 120.7° | 119.9° |
| C06 | N07 | C08 | 118.9° | 120.1° |
| C06 | N07 | H2 | 120.5° | 119.9° |
| N10 | C09 | C08 | 120.5° | 119.3° |
| N10 | C09 | O11 | 118.1° | 120.3° |
| C09 | N10 | H3 | 120.7° | 120.0° |
| N07 | C08 | C09 | 120.4° | 119.4° |
| N07 | C08 | O12 | 117.7° | 120.3° |
| C08 | N07 | H2 | 120.6° | 120.0° |
| C08 | C09 | O11 | 121.4° | 120.4° |
| C09 | C08 | O12 | 121.8° | 120.3° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H13 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H8 | 180.0° | 179.9° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | H7 | 179.7° | 179.9° |
| C20 | C21 | C22 | H10 | 179.5° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.1° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 0.1° | 0.0° |
| C20 | C19 | C18 | C17 | 179.4° | 180.0° |
| C19 | C20 | C21 | H9 | 179.4° | 180.0° |
| C21 | C22 | C23 | H10 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.2° | 0.0° |
| C21 | C22 | C23 | C24 | 179.6° | 180.0° |
| C22 | C21 | C20 | H8 | 179.5° | 180.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.0° |
| C19 | C18 | C23 | C17 | 179.5° | 179.9° |
| C19 | C18 | C23 | C24 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 0.1° | 0.0° |
| C18 | C19 | C20 | H8 | 179.7° | 179.9° |
| C22 | C23 | C18 | C24 | 179.9° | 180.0° |
| C22 | C23 | C18 | C17 | 179.5° | 179.9° |
| C22 | C23 | C24 | C25 | 179.5° | 179.9° |
| C23 | C22 | C21 | H9 | 179.5° | 180.0° |
| C22 | C23 | C24 | H11 | 0.5° | 0.0° |
| C23 | C18 | C17 | C16 | 0.4° | 0.1° |
| C18 | C23 | C24 | C25 | 0.6° | 0.1° |
| C23 | C18 | C17 | H6 | 179.6° | 180.0° |
| C23 | C18 | C19 | H7 | 179.9° | 179.9° |
| C18 | C23 | C22 | H10 | 179.8° | 180.0° |
| C18 | C23 | C24 | H11 | 179.4° | 180.0° |
| C17 | C18 | C23 | C24 | 0.6° | 0.0° |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C18 | C17 | C16 | C25 | 0.1° | 0.1° |
| C18 | C17 | C16 | N15 | 179.8° | 179.7° |
| C17 | C18 | C19 | H7 | 0.5° | 0.0° |
| C23 | C24 | C25 | H11 | 180.0° | 179.9° |
| C23 | C24 | C25 | C16 | 0.3° | 0.1° |
| C24 | C23 | C22 | H10 | 0.4° | 0.0° |
| C23 | C24 | C25 | H12 | 179.6° | 179.7° |
| C17 | C16 | C25 | C24 | 0.1° | 0.0° |
| C17 | C16 | C25 | N15 | 179.9° | 179.7° |
| C17 | C16 | N15 | S02 | 46.1° | 153.5° |
| C17 | C16 | N15 | C26 | 135.3° | 26.5° |
| C17 | C16 | C25 | H12 | 179.9° | 179.8° |
| C24 | C25 | C16 | H12 | 180.0° | 179.8° |
| C24 | C25 | C16 | N15 | 179.8° | 179.8° |
| C25 | C16 | N15 | S02 | 133.8° | 26.2° |
| C25 | C16 | N15 | C26 | 44.8° | 153.8° |
| C25 | C16 | C17 | H6 | 179.9° | 180.0° |
| C16 | C25 | C24 | H11 | 179.7° | 180.0° |
| C16 | N15 | S02 | O01 | 21.6° | 153.8° |
| C16 | N15 | S02 | C26 | 178.6° | 180.0° |
| C16 | N15 | S02 | O27 | 140.3° | 20.9° |
| C16 | N15 | S02 | C03 | 97.0° | 92.6° |
| N15 | C16 | C17 | H6 | 0.2° | 0.3° |
| N15 | C16 | C25 | H12 | 0.2° | 0.0° |
| C16 | N15 | C26 | H13 | 180.0° | 90.0° |
| C16 | N15 | C26 | H14 | 60.0° | 30.0° |
| C16 | N15 | C26 | H15 | 60.0° | 150.0° |
| O01 | S02 | N15 | O27 | 118.7° | 132.9° |
| O01 | S02 | N15 | C03 | 118.6° | 113.5° |
| O01 | S02 | N15 | C26 | 159.8° | 26.2° |
| O01 | S02 | O27 | C03 | 116.0° | 123.0° |
| O01 | S02 | C03 | C14 | 60.9° | 150.0° |
| O01 | S02 | C03 | C04 | 119.4° | 30.2° |
| N15 | S02 | O27 | C03 | 118.3° | 114.1° |
| N15 | S02 | C03 | C14 | 61.7° | 96.4° |
| N15 | S02 | C03 | C04 | 118.0° | 83.3° |
| S02 | N15 | C26 | H13 | 1.4° | 90.0° |
| S02 | N15 | C26 | H14 | 118.6° | 150.0° |
| S02 | N15 | C26 | H15 | 121.5° | 30.0° |
| C26 | N15 | S02 | O27 | 41.1° | 159.1° |
| C26 | N15 | S02 | C03 | 81.5° | 87.4° |
| N15 | C26 | H13 | H14 | 120.0° | 120.0° |
| N15 | C26 | H13 | H15 | 120.0° | 120.0° |
| N15 | C26 | H14 | H15 | 120.0° | 120.0° |
| O27 | S02 | C03 | C14 | 172.2° | 17.1° |
| O27 | S02 | C03 | C04 | 8.1° | 163.2° |
| S02 | C03 | C14 | C04 | 179.7° | 179.7° |
| S02 | C03 | C14 | C13 | 179.6° | 179.8° |
| S02 | C03 | C04 | C05 | 179.8° | 180.0° |
| S02 | C03 | C04 | H1 | 0.1° | 0.0° |
| S02 | C03 | C14 | H5 | 0.4° | 0.0° |
| C03 | C14 | C13 | H5 | 180.0° | 179.7° |
| C14 | C03 | C04 | C05 | 0.5° | 0.3° |
| C03 | C14 | C13 | C06 | 0.3° | 0.5° |
| C14 | C03 | C04 | H1 | 179.5° | 179.8° |
| C03 | C14 | C13 | H4 | 179.6° | 179.8° |
| C04 | C03 | C14 | C13 | 0.7° | 0.5° |
| C03 | C04 | C05 | H1 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C03 | C04 | C05 | N10 | 179.5° | 180.0° |
| C04 | C03 | C14 | H5 | 179.3° | 179.8° |
| C14 | C13 | C06 | H4 | 180.0° | 179.7° |
| C14 | C13 | C06 | C05 | 0.1° | 0.3° |
| C14 | C13 | C06 | N07 | 179.7° | 179.8° |
| C04 | C05 | C06 | C13 | 0.3° | 0.0° |
| C04 | C05 | C06 | N10 | 179.5° | 179.9° |
| C04 | C05 | C06 | N07 | 179.5° | 180.0° |
| C04 | C05 | N10 | C09 | 179.5° | 180.0° |
| C04 | C05 | N10 | H3 | 0.5° | 0.1° |
| C13 | C06 | C05 | N07 | 179.8° | 180.0° |
| C13 | C06 | C05 | N10 | 179.8° | 180.0° |
| C13 | C06 | N07 | C08 | 179.9° | 180.0° |
| C13 | C06 | N07 | H2 | 0.1° | 0.0° |
| C06 | C13 | C14 | H5 | 179.6° | 179.8° |
| C06 | C05 | N10 | C09 | 0.0° | 0.1° |
| C05 | C06 | N07 | C08 | 0.0° | 0.0° |
| C06 | C05 | C04 | H1 | 180.0° | 180.0° |
| C05 | C06 | N07 | H2 | 180.0° | 180.0° |
| C06 | C05 | N10 | H3 | 180.0° | 180.0° |
| C05 | C06 | C13 | H4 | 179.9° | 180.0° |
| N10 | C05 | C06 | N07 | 0.0° | 0.1° |
| C05 | N10 | C09 | H3 | 180.0° | 179.9° |
| C05 | N10 | C09 | C08 | 0.1° | 0.1° |
| C05 | N10 | C09 | O11 | 179.9° | 179.9° |
| N10 | C05 | C04 | H1 | 0.5° | 0.1° |
| C06 | N07 | C08 | H2 | 180.0° | 180.0° |
| C06 | N07 | C08 | C09 | 0.1° | 0.0° |
| C06 | N07 | C08 | O12 | 180.0° | 180.0° |
| N07 | C06 | C13 | H4 | 0.3° | 0.0° |
| N10 | C09 | C08 | N07 | 0.2° | 0.0° |
| N10 | C09 | C08 | O11 | 179.8° | 179.9° |
| N10 | C09 | C08 | O12 | 180.0° | 179.9° |
| N07 | C08 | C09 | O12 | 179.9° | 179.9° |
| N07 | C08 | C09 | O11 | 180.0° | 180.0° |
| C09 | C08 | N07 | H2 | 179.9° | 180.0° |
| C08 | C09 | N10 | H3 | 179.9° | 180.0° |
| O11 | C09 | C08 | O12 | 0.1° | 0.0° |
| O11 | C09 | N10 | H3 | 0.0° | 0.1° |
| O12 | C08 | N07 | H2 | 0.0° | 0.0° |
| H4 | C13 | C14 | H5 | 0.4° | 0.1° |
| H7 | C19 | C20 | H8 | 0.3° | 0.0° |
| H8 | C20 | C21 | H9 | 0.5° | 0.1° |
| H9 | C21 | C22 | H10 | 0.5° | 0.0° |
| H11 | C24 | C25 | H12 | 0.4° | 0.2° |
| H13 | C26 | H14 | H15 | 120.0° | 120.0° |
