5R1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.39Å | Aromatic |
| C05 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | N07 | doub | 1.33Å | 1.34Å | Aromatic |
| C06 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| N07 | C08 | sing | 1.33Å | 1.34Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.39Å | Aromatic |
| C08 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.41Å | |
| C11 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| O12 | C13 | sing | 1.43Å | 1.40Å | |
| C14 | O15 | sing | 1.36Å | 1.39Å | |
| C14 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| O15 | C16 | sing | 1.43Å | 1.41Å | |
| C17 | O18 | sing | 1.36Å | 1.40Å | |
| C17 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| O18 | C19 | sing | 1.43Å | 1.40Å | |
| C21 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
| N22 | C23 | doub | 1.33Å | 1.34Å | Aromatic |
| C23 | N24 | sing | 1.39Å | 1.45Å | |
| C25 | C26 | doub | 1.36Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.47Å | 1.53Å | |
| C28 | O29 | doub | 1.21Å | 1.18Å | |
| C28 | O30 | sing | 1.35Å | 1.40Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 119.5° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.4° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.4° |
| O02 | C03 | C04 | 119.7° | 120.2° |
| O02 | C03 | C27 | 119.6° | 120.1° |
| C04 | C03 | C27 | 120.7° | 119.7° |
| C03 | C04 | C05 | 119.5° | 119.8° |
| C03 | C04 | H04 | 120.3° | 120.1° |
| C03 | C27 | C26 | 119.8° | 119.9° |
| C03 | C27 | C28 | 120.6° | 120.1° |
| C04 | C05 | C06 | 121.3° | 119.9° |
| C04 | C05 | C25 | 119.7° | 120.1° |
| C05 | C04 | H04 | 120.2° | 120.1° |
| C06 | C05 | C25 | 118.9° | 119.9° |
| C05 | C06 | N07 | 118.5° | 120.1° |
| C05 | C06 | C23 | 122.5° | 120.1° |
| C05 | C25 | C26 | 120.7° | 120.3° |
| C05 | C25 | H25 | 119.6° | 119.8° |
| N07 | C06 | C23 | 119.0° | 119.8° |
| C06 | N07 | C08 | 121.8° | 119.9° |
| C06 | C23 | N22 | 119.4° | 119.9° |
| C06 | C23 | N24 | 120.8° | 120.0° |
| N07 | C08 | C09 | 118.8° | 120.0° |
| N07 | C08 | C21 | 119.2° | 120.1° |
| C09 | C08 | C21 | 121.9° | 119.9° |
| C08 | C09 | C10 | 118.4° | 120.0° |
| C08 | C09 | C20 | 121.4° | 120.0° |
| C08 | C21 | N22 | 119.3° | 120.2° |
| C08 | C21 | H21 | 120.3° | 119.9° |
| C10 | C09 | C20 | 120.2° | 120.0° |
| C09 | C10 | C11 | 120.4° | 120.0° |
| C09 | C10 | H10 | 119.8° | 120.0° |
| C09 | C20 | C17 | 119.3° | 119.9° |
| C09 | C20 | H20 | 120.4° | 120.0° |
| C10 | C11 | O12 | 122.2° | 120.0° |
| C10 | C11 | C14 | 119.1° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| O12 | C11 | C14 | 118.7° | 120.0° |
| C11 | O12 | C13 | 121.3° | 117.0° |
| C11 | C14 | O15 | 118.4° | 120.0° |
| C11 | C14 | C17 | 121.0° | 120.1° |
| O12 | C13 | H131 | 109.5° | 109.4° |
| O12 | C13 | H132 | 109.5° | 109.5° |
| O12 | C13 | H133 | 109.5° | 109.5° |
| O15 | C14 | C17 | 120.6° | 119.9° |
| C14 | O15 | C16 | 117.2° | 117.0° |
| C14 | C17 | O18 | 118.9° | 120.0° |
| C14 | C17 | C20 | 120.0° | 120.0° |
| O15 | C16 | H161 | 109.5° | 109.5° |
| O15 | C16 | H162 | 109.4° | 109.5° |
| O15 | C16 | H163 | 109.4° | 109.5° |
| O18 | C17 | C20 | 121.0° | 120.0° |
| C17 | O18 | C19 | 120.7° | 117.0° |
| C17 | C20 | H20 | 120.3° | 120.0° |
| O18 | C19 | H191 | 109.5° | 109.4° |
| O18 | C19 | H192 | 109.5° | 109.5° |
| O18 | C19 | H193 | 109.5° | 109.5° |
| C21 | N22 | C23 | 121.3° | 120.1° |
| N22 | C21 | H21 | 120.3° | 119.9° |
| N22 | C23 | N24 | 119.8° | 120.0° |
| C23 | N24 | H241 | 109.5° | 120.0° |
| C23 | N24 | H242 | 109.4° | 120.0° |
| C25 | C26 | C27 | 119.6° | 120.2° |
| C26 | C25 | H25 | 119.6° | 119.9° |
| C25 | C26 | H26 | 120.2° | 119.9° |
| C26 | C27 | C28 | 119.7° | 120.1° |
| C27 | C26 | H26 | 120.2° | 120.0° |
| C27 | C28 | O29 | 120.7° | 120.0° |
| C27 | C28 | O30 | 119.7° | 120.0° |
| O29 | C28 | O30 | 119.7° | 120.0° |
| C28 | O30 | H30 | 109.5° | 117.0° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H241 | N24 | H242 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 52.3° | 0.1° |
| C01 | O02 | C03 | C27 | 129.7° | 179.7° |
| O02 | C01 | H011 | H012 | 120.0° | 120.1° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C03 | C04 | C27 | 178.0° | 179.6° |
| O02 | C03 | C04 | C05 | 178.4° | 179.9° |
| O02 | C03 | C27 | C26 | 178.1° | 179.8° |
| O02 | C03 | C27 | C28 | 1.8° | 0.1° |
| C03 | O02 | C01 | H011 | 66.9° | 60.1° |
| C03 | O02 | C01 | H012 | 53.1° | 60.0° |
| C03 | O02 | C01 | H013 | 173.1° | 179.9° |
| O02 | C03 | C04 | H04 | 1.6° | 0.1° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.6° | 180.0° |
| C03 | C04 | C05 | C25 | 0.6° | 0.0° |
| C04 | C03 | C27 | C26 | 0.1° | 0.6° |
| C04 | C03 | C27 | C28 | 179.7° | 179.7° |
| C27 | C03 | C04 | C05 | 0.5° | 0.3° |
| C03 | C27 | C26 | C25 | 0.0° | 0.5° |
| C03 | C27 | C26 | C28 | 179.9° | 179.7° |
| C03 | C27 | C28 | O29 | 2.1° | 0.1° |
| C03 | C27 | C28 | O30 | 179.0° | 179.9° |
| C27 | C03 | C04 | H04 | 179.6° | 179.7° |
| C03 | C27 | C26 | H26 | 180.0° | 179.7° |
| C04 | C05 | C06 | C25 | 178.9° | 180.0° |
| C04 | C05 | C06 | N07 | 125.3° | 44.2° |
| C04 | C05 | C06 | C23 | 57.5° | 136.1° |
| C04 | C05 | C25 | C26 | 0.5° | 0.1° |
| C04 | C05 | C25 | H25 | 179.5° | 180.0° |
| C05 | C06 | N07 | C23 | 177.3° | 179.7° |
| C05 | C06 | N07 | C08 | 179.0° | 180.0° |
| C05 | C06 | C23 | N22 | 179.2° | 179.7° |
| C05 | C06 | C23 | N24 | 2.0° | 0.0° |
| C06 | C05 | C25 | C26 | 179.5° | 180.0° |
| C06 | C05 | C04 | H04 | 0.5° | 0.0° |
| C06 | C05 | C25 | H25 | 0.5° | 0.0° |
| C25 | C05 | C06 | N07 | 53.7° | 135.8° |
| C25 | C05 | C06 | C23 | 123.5° | 43.9° |
| C05 | C25 | C26 | H25 | 180.0° | 179.9° |
| C05 | C25 | C26 | C27 | 0.2° | 0.2° |
| C25 | C05 | C04 | H04 | 179.4° | 180.0° |
| C05 | C25 | C26 | H26 | 179.8° | 180.0° |
| C06 | N07 | C08 | C09 | 177.4° | 180.0° |
| C06 | N07 | C08 | C21 | 0.4° | 0.0° |
| N07 | C06 | C23 | N22 | 2.0° | 0.5° |
| N07 | C06 | C23 | N24 | 179.2° | 179.7° |
| C23 | C06 | N07 | C08 | 1.7° | 0.2° |
| C06 | C23 | N22 | C21 | 0.9° | 0.6° |
| C06 | C23 | N22 | N24 | 178.8° | 179.8° |
| C06 | C23 | N24 | H241 | 175.5° | 8.7° |
| C06 | C23 | N24 | H242 | 64.6° | 171.4° |
| N07 | C08 | C09 | C21 | 177.7° | 180.0° |
| N07 | C08 | C09 | C10 | 10.2° | 175.0° |
| N07 | C08 | C09 | C20 | 171.7° | 4.7° |
| N07 | C08 | C21 | N22 | 0.7° | 0.0° |
| N07 | C08 | C21 | H21 | 179.3° | 180.0° |
| C08 | C09 | C10 | C20 | 178.1° | 179.7° |
| C08 | C09 | C10 | C11 | 179.2° | 180.0° |
| C08 | C09 | C20 | C17 | 178.8° | 179.7° |
| C09 | C08 | C21 | N22 | 178.4° | 180.0° |
| C09 | C08 | C21 | H21 | 1.6° | 0.0° |
| C08 | C09 | C10 | H10 | 0.8° | 0.0° |
| C08 | C09 | C20 | H20 | 1.2° | 0.1° |
| C21 | C08 | C09 | C10 | 167.5° | 5.0° |
| C21 | C08 | C09 | C20 | 10.6° | 175.3° |
| C08 | C21 | N22 | H21 | 180.0° | 179.9° |
| C08 | C21 | N22 | C23 | 0.4° | 0.4° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | O12 | 178.7° | 180.0° |
| C09 | C10 | C11 | C14 | 0.6° | 0.0° |
| C10 | C09 | C20 | C17 | 0.7° | 0.6° |
| C10 | C09 | C20 | H20 | 179.3° | 179.8° |
| C20 | C09 | C10 | C11 | 1.1° | 0.3° |
| C09 | C20 | C17 | C14 | 0.2° | 0.5° |
| C09 | C20 | C17 | O18 | 179.3° | 179.7° |
| C09 | C20 | C17 | H20 | 180.0° | 179.7° |
| C20 | C09 | C10 | H10 | 178.9° | 179.7° |
| C10 | C11 | O12 | C14 | 179.3° | 180.0° |
| C10 | C11 | O12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C14 | O15 | 178.3° | 180.0° |
| C10 | C11 | C14 | C17 | 0.3° | 0.1° |
| O12 | C11 | C14 | O15 | 2.4° | 0.0° |
| O12 | C11 | C14 | C17 | 179.6° | 179.9° |
| O12 | C11 | C10 | H10 | 1.3° | 0.1° |
| C11 | O12 | C13 | H131 | 101.8° | 60.0° |
| C11 | O12 | C13 | H132 | 138.2° | 180.0° |
| C11 | O12 | C13 | H133 | 18.2° | 60.0° |
| C14 | C11 | O12 | C13 | 178.9° | 180.0° |
| C11 | C14 | O15 | C17 | 178.0° | 179.9° |
| C11 | C14 | O15 | C16 | 73.3° | 89.9° |
| C11 | C14 | C17 | O18 | 178.8° | 180.0° |
| C11 | C14 | C17 | C20 | 0.7° | 0.2° |
| C14 | C11 | C10 | H10 | 179.4° | 180.0° |
| O12 | C13 | H131 | H132 | 120.0° | 119.9° |
| O12 | C13 | H131 | H133 | 120.0° | 120.0° |
| O12 | C13 | H132 | H133 | 120.0° | 120.0° |
| O15 | C14 | C17 | O18 | 0.8° | 0.1° |
| O15 | C14 | C17 | C20 | 178.6° | 179.7° |
| C14 | O15 | C16 | H161 | 89.3° | 60.0° |
| C14 | O15 | C16 | H162 | 150.7° | 180.0° |
| C14 | O15 | C16 | H163 | 30.7° | 60.0° |
| C17 | C14 | O15 | C16 | 104.6° | 89.9° |
| C14 | C17 | O18 | C20 | 179.5° | 179.8° |
| C14 | C17 | O18 | C19 | 173.0° | 179.9° |
| C14 | C17 | C20 | H20 | 179.8° | 179.8° |
| O15 | C16 | H161 | H162 | 120.0° | 120.0° |
| O15 | C16 | H161 | H163 | 120.0° | 120.1° |
| O15 | C16 | H162 | H163 | 120.0° | 120.0° |
| O18 | C17 | C20 | H20 | 0.7° | 0.1° |
| C17 | O18 | C19 | H191 | 156.8° | 60.0° |
| C17 | O18 | C19 | H192 | 83.2° | 60.0° |
| C17 | O18 | C19 | H193 | 36.8° | 180.0° |
| C20 | C17 | O18 | C19 | 7.6° | 0.3° |
| O18 | C19 | H191 | H192 | 120.0° | 120.1° |
| O18 | C19 | H191 | H193 | 120.0° | 120.0° |
| O18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C21 | N22 | C23 | N24 | 179.7° | 179.7° |
| C23 | N22 | C21 | H21 | 179.6° | 179.7° |
| N22 | C23 | N24 | H241 | 3.3° | 171.1° |
| N22 | C23 | N24 | H242 | 116.6° | 8.8° |
| C23 | N24 | H241 | H242 | 120.0° | 179.9° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | C28 | 179.9° | 179.8° |
| C26 | C27 | C28 | O29 | 178.0° | 179.8° |
| C26 | C27 | C28 | O30 | 0.9° | 0.2° |
| C27 | C26 | C25 | H25 | 179.8° | 179.7° |
| C27 | C28 | O29 | O30 | 178.9° | 180.0° |
| C28 | C27 | C26 | H26 | 0.1° | 0.1° |
| C27 | C28 | O30 | H30 | 178.9° | 180.0° |
| O29 | C28 | O30 | H30 | 0.0° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.1° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
