1PH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | doub | 1.21Å | 1.22Å | |
| C20 | C18 | sing | 1.51Å | 1.49Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C18 | N17 | sing | 1.35Å | 1.44Å | |
| C26 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| N17 | C16 | sing | 1.40Å | 1.45Å | |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C27 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C28 | sing | 1.47Å | 1.38Å | Aromatic |
| C13 | N12 | doub | 1.32Å | 1.38Å | Aromatic |
| C28 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| N12 | N11 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.40Å | |
| C08 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.77Å | |
| S02 | O04 | doub | 1.42Å | 1.44Å | |
| S02 | N01 | sing | 1.66Å | 1.63Å | |
| S02 | O03 | doub | 1.42Å | 1.44Å | |
| N11 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| N17 | H13 | sing | 0.97Å | 1.00Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | C20 | 118.5° | 120.0° |
| O19 | C18 | N17 | 123.5° | 120.0° |
| C18 | C20 | C21 | 116.7° | 109.5° |
| C20 | C18 | N17 | 117.9° | 120.0° |
| C18 | C20 | H5 | 107.6° | 109.5° |
| C18 | C20 | H6 | 107.7° | 109.5° |
| C20 | C21 | C26 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C21 | C20 | H5 | 107.7° | 109.5° |
| C21 | C20 | H6 | 107.6° | 109.5° |
| C18 | N17 | C16 | 128.0° | 120.0° |
| C18 | N17 | H13 | 116.0° | 120.0° |
| C21 | C26 | C25 | 120.0° | 120.0° |
| C26 | C21 | C22 | 120.2° | 119.9° |
| C21 | C26 | H16 | 120.0° | 120.0° |
| C26 | C25 | C24 | 119.8° | 120.0° |
| C26 | C25 | H15 | 120.1° | 120.0° |
| C25 | C26 | H16 | 120.0° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C21 | C22 | H4 | 120.0° | 120.0° |
| C25 | C24 | C23 | 120.3° | 119.9° |
| C25 | C24 | H14 | 119.9° | 120.0° |
| C24 | C25 | H15 | 120.1° | 120.0° |
| N17 | C16 | C15 | 124.5° | 119.2° |
| N17 | C16 | C27 | 116.2° | 119.3° |
| C16 | N17 | H13 | 116.0° | 119.9° |
| C16 | C15 | C14 | 120.5° | 121.7° |
| C15 | C16 | C27 | 119.3° | 121.5° |
| C16 | C15 | H3 | 119.8° | 119.1° |
| C15 | C14 | C13 | 119.6° | 119.7° |
| C15 | C14 | H2 | 120.2° | 120.1° |
| C14 | C15 | H3 | 119.8° | 119.2° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C23 | C22 | H4 | 120.0° | 120.0° |
| C22 | C23 | H7 | 120.1° | 120.0° |
| C16 | C27 | C28 | 120.9° | 119.5° |
| C16 | C27 | H17 | 119.6° | 120.2° |
| C14 | C13 | C28 | 120.7° | 118.7° |
| C14 | C13 | N12 | 131.4° | 134.4° |
| C13 | C14 | H2 | 120.2° | 120.2° |
| C24 | C23 | H7 | 120.1° | 120.0° |
| C23 | C24 | H14 | 119.9° | 120.1° |
| C27 | C28 | C13 | 119.2° | 118.9° |
| C27 | C28 | C10 | 133.9° | 134.7° |
| C28 | C27 | H17 | 119.5° | 120.2° |
| C28 | C13 | N12 | 107.9° | 107.0° |
| C13 | C28 | C10 | 106.9° | 106.4° |
| C13 | N12 | N11 | 108.4° | 109.3° |
| C28 | C10 | N11 | 106.8° | 107.5° |
| C28 | C10 | C09 | 128.4° | 126.2° |
| N12 | N11 | C10 | 110.0° | 109.8° |
| N12 | N11 | H1 | 125.0° | 125.1° |
| N11 | C10 | C09 | 124.8° | 126.2° |
| C10 | N11 | H1 | 125.0° | 125.1° |
| C10 | C09 | C08 | 122.1° | 120.2° |
| C10 | C09 | C29 | 119.2° | 120.1° |
| C09 | C08 | C07 | 121.0° | 119.9° |
| C08 | C09 | C29 | 118.7° | 119.7° |
| C09 | C08 | H12 | 119.5° | 120.1° |
| C08 | C07 | C06 | 119.7° | 120.1° |
| C08 | C07 | H11 | 120.2° | 119.9° |
| C07 | C08 | H12 | 119.5° | 120.1° |
| C09 | C29 | C05 | 120.5° | 119.8° |
| C09 | C29 | H18 | 119.8° | 120.1° |
| C07 | C06 | C05 | 119.9° | 120.3° |
| C07 | C06 | H10 | 120.0° | 119.9° |
| C06 | C07 | H11 | 120.1° | 119.9° |
| C29 | C05 | C06 | 120.2° | 120.1° |
| C29 | C05 | S02 | 120.1° | 119.9° |
| C05 | C29 | H18 | 119.7° | 120.1° |
| C06 | C05 | S02 | 119.6° | 120.0° |
| C05 | C06 | H10 | 120.0° | 119.8° |
| C05 | S02 | O04 | 111.4° | 106.4° |
| C05 | S02 | N01 | 111.3° | 107.2° |
| C05 | S02 | O03 | 109.5° | 106.3° |
| O04 | S02 | N01 | 110.0° | 106.5° |
| O04 | S02 | O03 | 102.3° | 123.2° |
| N01 | S02 | O03 | 112.1° | 106.4° |
| S02 | N01 | H8 | 109.5° | 120.0° |
| S02 | N01 | H9 | 109.5° | 120.0° |
| H5 | C20 | H6 | 109.4° | 109.4° |
| H8 | N01 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | C20 | N17 | 179.7° | 180.0° |
| O19 | C18 | C20 | C21 | 101.8° | 0.0° |
| O19 | C18 | N17 | C16 | 0.4° | 5.3° |
| O19 | C18 | C20 | H5 | 137.1° | 120.0° |
| O19 | C18 | C20 | H6 | 19.3° | 120.0° |
| O19 | C18 | N17 | H13 | 179.6° | 174.7° |
| C18 | C20 | C21 | H5 | 121.1° | 120.0° |
| C18 | C20 | C21 | H6 | 121.1° | 120.0° |
| C18 | C20 | C21 | C26 | 92.0° | 90.0° |
| C18 | C20 | C21 | C22 | 88.1° | 90.0° |
| C20 | C18 | N17 | C16 | 179.4° | 174.7° |
| C18 | C20 | H5 | H6 | 116.7° | 120.0° |
| C20 | C18 | N17 | H13 | 0.7° | 5.3° |
| C21 | C20 | C18 | N17 | 77.9° | 180.0° |
| C20 | C21 | C26 | C22 | 179.9° | 180.0° |
| C20 | C21 | C26 | C25 | 179.6° | 179.5° |
| C20 | C21 | C22 | C23 | 180.0° | 180.0° |
| C20 | C21 | C22 | H4 | 0.0° | 0.2° |
| C21 | C20 | H5 | H6 | 116.7° | 120.0° |
| C20 | C21 | C26 | H16 | 0.4° | 0.0° |
| C18 | N17 | C16 | H13 | 180.0° | 180.0° |
| C18 | N17 | C16 | C15 | 11.4° | 34.1° |
| C18 | N17 | C16 | C27 | 168.6° | 145.9° |
| N17 | C18 | C20 | H5 | 43.1° | 60.0° |
| N17 | C18 | C20 | H6 | 161.0° | 60.0° |
| C21 | C26 | C25 | H16 | 180.0° | 179.5° |
| C21 | C26 | C25 | C24 | 0.6° | 0.8° |
| C26 | C21 | C22 | C23 | 0.1° | 0.0° |
| C26 | C21 | C22 | H4 | 179.9° | 179.8° |
| C26 | C21 | C20 | H5 | 147.0° | 150.0° |
| C26 | C21 | C20 | H6 | 29.1° | 30.0° |
| C21 | C26 | C25 | H15 | 179.4° | 179.8° |
| C25 | C26 | C21 | C22 | 0.5° | 0.5° |
| C26 | C25 | C24 | H15 | 180.0° | 179.4° |
| C26 | C25 | C24 | C23 | 0.3° | 0.6° |
| C26 | C25 | C24 | H14 | 179.7° | 179.5° |
| C21 | C22 | C23 | H4 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 0.2° | 0.2° |
| C22 | C21 | C20 | H5 | 33.0° | 30.0° |
| C22 | C21 | C20 | H6 | 150.8° | 150.0° |
| C21 | C22 | C23 | H7 | 179.8° | 179.7° |
| C22 | C21 | C26 | H16 | 179.5° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.1° |
| C25 | C24 | C23 | H14 | 180.0° | 179.9° |
| C25 | C24 | C23 | H7 | 179.9° | 180.0° |
| C24 | C25 | C26 | H16 | 179.4° | 179.7° |
| N17 | C16 | C15 | C27 | 180.0° | 180.0° |
| N17 | C16 | C15 | C14 | 179.3° | 180.0° |
| N17 | C16 | C27 | C28 | 180.0° | 180.0° |
| N17 | C16 | C15 | H3 | 0.7° | 0.0° |
| N17 | C16 | C27 | H17 | 0.0° | 0.0° |
| C16 | C15 | C14 | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.2° | 0.0° |
| C15 | C16 | C27 | C28 | 0.0° | 0.0° |
| C16 | C15 | C14 | H2 | 178.8° | 180.0° |
| C15 | C16 | N17 | H13 | 168.6° | 145.9° |
| C15 | C16 | C27 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | C27 | 0.7° | 0.0° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | C28 | 1.0° | 0.0° |
| C15 | C14 | C13 | N12 | 178.8° | 179.6° |
| C22 | C23 | C24 | H7 | 180.0° | 180.0° |
| C22 | C23 | C24 | H14 | 179.9° | 180.0° |
| C16 | C27 | C28 | H17 | 180.0° | 180.0° |
| C16 | C27 | C28 | C13 | 0.2° | 0.0° |
| C16 | C27 | C28 | C10 | 179.0° | 180.0° |
| C27 | C16 | C15 | H3 | 179.2° | 180.0° |
| C27 | C16 | N17 | H13 | 11.4° | 34.1° |
| C14 | C13 | C28 | C27 | 0.3° | 0.0° |
| C14 | C13 | C28 | N12 | 179.9° | 179.7° |
| C14 | C13 | C28 | C10 | 179.7° | 180.0° |
| C14 | C13 | N12 | N11 | 179.1° | 179.8° |
| C13 | C14 | C15 | H3 | 178.7° | 180.0° |
| C24 | C23 | C22 | H4 | 179.8° | 180.0° |
| C23 | C24 | C25 | H15 | 179.7° | 180.0° |
| C27 | C28 | C13 | C10 | 179.4° | 180.0° |
| C27 | C28 | C13 | N12 | 179.5° | 179.7° |
| C27 | C28 | C10 | N11 | 179.4° | 179.6° |
| C27 | C28 | C10 | C09 | 2.0° | 0.1° |
| C28 | C13 | N12 | N11 | 1.1° | 0.2° |
| C13 | C28 | C10 | N11 | 1.3° | 0.4° |
| C13 | C28 | C10 | C09 | 178.7° | 180.0° |
| C28 | C13 | C14 | H2 | 179.0° | 180.0° |
| C13 | C28 | C27 | H17 | 179.8° | 180.0° |
| N12 | C13 | C28 | C10 | 0.2° | 0.3° |
| C13 | N12 | N11 | C10 | 2.0° | 0.1° |
| C13 | N12 | N11 | H1 | 178.0° | 180.0° |
| N12 | C13 | C14 | H2 | 1.2° | 0.4° |
| C28 | C10 | N11 | N12 | 2.0° | 0.3° |
| C28 | C10 | N11 | C09 | 177.5° | 179.7° |
| C28 | C10 | C09 | C08 | 32.7° | 44.6° |
| C28 | C10 | C09 | C29 | 147.6° | 135.5° |
| C28 | C10 | N11 | H1 | 178.0° | 179.8° |
| C10 | C28 | C27 | H17 | 1.0° | 0.0° |
| N12 | N11 | C10 | H1 | 180.0° | 179.9° |
| N12 | N11 | C10 | C09 | 179.5° | 180.0° |
| N11 | C10 | C09 | C08 | 150.4° | 135.0° |
| N11 | C10 | C09 | C29 | 29.3° | 44.9° |
| C10 | C09 | C08 | C29 | 179.7° | 179.8° |
| C10 | C09 | C08 | C07 | 179.7° | 180.0° |
| C10 | C09 | C29 | C05 | 179.5° | 179.7° |
| C09 | C10 | N11 | H1 | 0.5° | 0.1° |
| C10 | C09 | C08 | H12 | 0.3° | 0.2° |
| C10 | C09 | C29 | H18 | 0.5° | 0.0° |
| C09 | C08 | C07 | H12 | 180.0° | 179.8° |
| C09 | C08 | C07 | C06 | 0.2° | 0.0° |
| C08 | C09 | C29 | C05 | 0.2° | 0.4° |
| C09 | C08 | C07 | H11 | 179.8° | 180.0° |
| C08 | C09 | C29 | H18 | 179.8° | 179.8° |
| C07 | C08 | C09 | C29 | 0.0° | 0.2° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.7° | 0.0° |
| C08 | C07 | C06 | H10 | 179.3° | 180.0° |
| C09 | C29 | C05 | H18 | 180.0° | 179.8° |
| C09 | C29 | C05 | C06 | 0.7° | 0.5° |
| C09 | C29 | C05 | S02 | 179.0° | 179.8° |
| C29 | C09 | C08 | H12 | 180.0° | 180.0° |
| C07 | C06 | C05 | C29 | 0.9° | 0.3° |
| C07 | C06 | C05 | H10 | 180.0° | 180.0° |
| C07 | C06 | C05 | S02 | 179.2° | 180.0° |
| C06 | C07 | C08 | H12 | 179.8° | 179.8° |
| C29 | C05 | C06 | S02 | 178.3° | 179.7° |
| C29 | C05 | S02 | O04 | 24.9° | 23.3° |
| C29 | C05 | S02 | N01 | 98.3° | 90.3° |
| C29 | C05 | S02 | O03 | 137.3° | 156.2° |
| C29 | C05 | C06 | H10 | 179.1° | 179.7° |
| C06 | C05 | S02 | O04 | 153.4° | 156.5° |
| C06 | C05 | S02 | N01 | 83.4° | 90.0° |
| C06 | C05 | S02 | O03 | 41.0° | 23.6° |
| C05 | C06 | C07 | H11 | 179.4° | 180.0° |
| C06 | C05 | C29 | H18 | 179.3° | 179.8° |
| C05 | S02 | O04 | N01 | 123.9° | 114.1° |
| C05 | S02 | O04 | O03 | 116.9° | 122.9° |
| C05 | S02 | N01 | O03 | 123.0° | 113.5° |
| C05 | S02 | N01 | H8 | 180.0° | 180.0° |
| C05 | S02 | N01 | H9 | 60.0° | 0.1° |
| S02 | C05 | C06 | H10 | 0.8° | 0.0° |
| S02 | C05 | C29 | H18 | 1.1° | 0.0° |
| O04 | S02 | N01 | O03 | 113.1° | 133.0° |
| O04 | S02 | N01 | H8 | 56.1° | 66.4° |
| O04 | S02 | N01 | H9 | 63.9° | 113.5° |
| S02 | N01 | H8 | H9 | 120.0° | 179.9° |
| O03 | S02 | N01 | H8 | 57.0° | 66.5° |
| O03 | S02 | N01 | H9 | 177.0° | 113.5° |
| H2 | C14 | C15 | H3 | 1.2° | 0.0° |
| H4 | C22 | C23 | H7 | 0.2° | 0.0° |
| H7 | C23 | C24 | H14 | 0.1° | 0.0° |
| H10 | C06 | C07 | H11 | 0.7° | 0.0° |
| H11 | C07 | C08 | H12 | 0.2° | 0.3° |
| H14 | C24 | C25 | H15 | 0.3° | 0.1° |
| H15 | C25 | C26 | H16 | 0.6° | 0.3° |
