ZVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C23 | doub | 1.21Å | 1.26Å | |
| O24 | C23 | sing | 1.34Å | 1.26Å | |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| O18 | C17 | doub | 1.22Å | 1.19Å | |
| O10 | C04 | doub | 1.22Å | 1.19Å | |
| N03 | C04 | sing | 1.35Å | 1.32Å | |
| N03 | C02 | sing | 1.36Å | 1.33Å | |
| N11 | C02 | sing | 1.37Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C12 | sing | 1.48Å | 1.55Å | |
| C17 | N19 | sing | 1.35Å | 1.46Å | |
| C14 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C08 | sing | 1.41Å | 1.43Å | |
| C02 | N01 | doub | 1.31Å | 1.32Å | |
| C20 | N19 | sing | 1.46Å | 1.46Å | |
| C20 | C26 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | F33 | sing | 1.35Å | 1.36Å | |
| C13 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| N01 | C09 | sing | 1.35Å | 1.35Å | |
| C08 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.37Å | Aromatic |
| C32 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | sing | 1.51Å | 1.55Å | |
| C26 | O27 | doub | 1.21Å | 1.26Å | |
| C26 | O28 | sing | 1.34Å | 1.26Å | |
| C30 | C29 | sing | 1.53Å | 1.55Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | N07 | sing | 1.46Å | 1.46Å | |
| C09 | C05 | sing | 1.41Å | 1.42Å | Aromatic |
| N07 | C06 | sing | 1.36Å | 1.32Å | Aromatic |
| C05 | C06 | doub | 1.35Å | 1.39Å | Aromatic |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C29 | H3 | sing | 1.09Å | 1.10Å | |
| N19 | H4 | sing | 0.97Å | 1.00Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å | |
| N11 | H19 | sing | 0.97Å | 1.00Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å | |
| O24 | H21 | sing | 0.97Å | 0.95Å | |
| O28 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C23 | O24 | 119.9° | 120.0° |
| O25 | C23 | C22 | 119.4° | 120.0° |
| O24 | C23 | C22 | 120.7° | 120.0° |
| C23 | O24 | H21 | 109.5° | 117.0° |
| C23 | C22 | C21 | 113.5° | 109.5° |
| C23 | C22 | H12 | 108.5° | 109.5° |
| C23 | C22 | H13 | 108.5° | 109.5° |
| C22 | C21 | C20 | 110.8° | 109.5° |
| C22 | C21 | H10 | 109.1° | 109.4° |
| C22 | C21 | H11 | 109.2° | 109.5° |
| C21 | C22 | H12 | 108.4° | 109.5° |
| C21 | C22 | H13 | 108.5° | 109.4° |
| O18 | C17 | C12 | 120.7° | 120.0° |
| O18 | C17 | N19 | 123.8° | 120.0° |
| O10 | C04 | N03 | 119.2° | 120.7° |
| O10 | C04 | C08 | 121.1° | 120.8° |
| C04 | N03 | C02 | 120.6° | 120.4° |
| N03 | C04 | C08 | 119.7° | 118.5° |
| C04 | N03 | H18 | 119.7° | 119.8° |
| N03 | C02 | N11 | 119.6° | 119.1° |
| N03 | C02 | N01 | 122.1° | 121.9° |
| C02 | N03 | H18 | 119.7° | 119.8° |
| N11 | C02 | N01 | 118.3° | 119.0° |
| C02 | N11 | H19 | 120.0° | 120.0° |
| C02 | N11 | H20 | 120.0° | 120.0° |
| C21 | C20 | N19 | 114.5° | 109.5° |
| C21 | C20 | C26 | 109.1° | 109.5° |
| C21 | C20 | H1 | 108.4° | 109.4° |
| C20 | C21 | H10 | 109.2° | 109.5° |
| C20 | C21 | H11 | 109.1° | 109.5° |
| C12 | C17 | N19 | 115.4° | 120.0° |
| C17 | C12 | C14 | 122.1° | 120.2° |
| C17 | C12 | C13 | 118.2° | 120.1° |
| C17 | N19 | C20 | 130.0° | 120.1° |
| C17 | N19 | H4 | 115.0° | 120.0° |
| C12 | C14 | C16 | 119.1° | 119.9° |
| C14 | C12 | C13 | 119.6° | 119.7° |
| C12 | C14 | H7 | 120.5° | 120.1° |
| C14 | C16 | C32 | 121.1° | 120.2° |
| C16 | C14 | H7 | 120.5° | 120.0° |
| C14 | C16 | H9 | 119.4° | 119.9° |
| C04 | C08 | C09 | 117.1° | 118.7° |
| C04 | C08 | N07 | 134.4° | 134.0° |
| C02 | N01 | C09 | 120.2° | 120.9° |
| N19 | C20 | C26 | 107.2° | 109.5° |
| N19 | C20 | H1 | 109.2° | 109.4° |
| C20 | N19 | H4 | 115.0° | 120.0° |
| C20 | C26 | O27 | 119.9° | 120.1° |
| C20 | C26 | O28 | 120.5° | 120.0° |
| C26 | C20 | H1 | 108.2° | 109.5° |
| C12 | C13 | F33 | 119.3° | 120.1° |
| C12 | C13 | C15 | 121.3° | 119.7° |
| C16 | C32 | C15 | 119.6° | 120.3° |
| C16 | C32 | C31 | 120.7° | 119.9° |
| C32 | C16 | H9 | 119.5° | 119.9° |
| F33 | C13 | C15 | 119.4° | 120.1° |
| C13 | C15 | C32 | 119.3° | 120.1° |
| C13 | C15 | H8 | 120.4° | 119.9° |
| N01 | C09 | C08 | 120.3° | 119.5° |
| N01 | C09 | C05 | 133.3° | 133.9° |
| C09 | C08 | N07 | 108.6° | 107.2° |
| C08 | C09 | C05 | 106.5° | 106.6° |
| C08 | N07 | C29 | 126.4° | 125.6° |
| C08 | N07 | C06 | 109.6° | 108.8° |
| C15 | C32 | C31 | 119.7° | 119.8° |
| C32 | C15 | H8 | 120.3° | 120.0° |
| C32 | C31 | C30 | 114.2° | 109.5° |
| C32 | C31 | H16 | 108.3° | 109.5° |
| C32 | C31 | H17 | 108.3° | 109.5° |
| O27 | C26 | O28 | 119.6° | 120.0° |
| C26 | O28 | H22 | 109.5° | 117.0° |
| C29 | C30 | C31 | 115.3° | 109.5° |
| C30 | C29 | N07 | 112.4° | 109.5° |
| C30 | C29 | H2 | 108.7° | 109.4° |
| C30 | C29 | H3 | 108.8° | 109.4° |
| C29 | C30 | H14 | 108.0° | 109.4° |
| C29 | C30 | H15 | 108.0° | 109.5° |
| C31 | C30 | H14 | 108.0° | 109.5° |
| C31 | C30 | H15 | 108.0° | 109.5° |
| C30 | C31 | H16 | 108.3° | 109.5° |
| C30 | C31 | H17 | 108.3° | 109.5° |
| C29 | N07 | C06 | 124.1° | 125.6° |
| N07 | C29 | H2 | 108.7° | 109.5° |
| N07 | C29 | H3 | 108.7° | 109.5° |
| C09 | C05 | C06 | 105.9° | 107.9° |
| C09 | C05 | H5 | 127.0° | 126.0° |
| N07 | C06 | C05 | 109.5° | 109.5° |
| N07 | C06 | H6 | 125.3° | 125.2° |
| C06 | C05 | H5 | 127.0° | 126.1° |
| C05 | C06 | H6 | 125.3° | 125.3° |
| H2 | C29 | H3 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.5° | 109.4° |
| H14 | C30 | H15 | 109.5° | 109.5° |
| H16 | C31 | H17 | 109.5° | 109.5° |
| H19 | N11 | H20 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C23 | O24 | C22 | 179.6° | 180.0° |
| O25 | C23 | C22 | C21 | 137.1° | 0.0° |
| O25 | C23 | C22 | H12 | 102.3° | 120.1° |
| O25 | C23 | C22 | H13 | 16.5° | 120.0° |
| O25 | C23 | O24 | H21 | 0.0° | 0.0° |
| O24 | C23 | C22 | C21 | 43.3° | 180.0° |
| O24 | C23 | C22 | H12 | 77.3° | 59.9° |
| O24 | C23 | C22 | H13 | 163.9° | 60.0° |
| C23 | C22 | C21 | H12 | 120.6° | 120.0° |
| C23 | C22 | C21 | H13 | 120.6° | 120.0° |
| C23 | C22 | C21 | C20 | 170.7° | 180.0° |
| C23 | C22 | C21 | H10 | 69.0° | 60.0° |
| C23 | C22 | C21 | H11 | 50.5° | 60.0° |
| C23 | C22 | H12 | H13 | 118.2° | 120.0° |
| C22 | C23 | O24 | H21 | 179.6° | 180.0° |
| C22 | C21 | C20 | H10 | 120.2° | 120.0° |
| C22 | C21 | C20 | H11 | 120.2° | 120.1° |
| C22 | C21 | C20 | N19 | 126.6° | 64.9° |
| C22 | C21 | C20 | C26 | 113.3° | 175.1° |
| C22 | C21 | C20 | H1 | 4.3° | 55.0° |
| C22 | C21 | H10 | H11 | 119.4° | 120.0° |
| C21 | C22 | H12 | H13 | 118.1° | 120.0° |
| O18 | C17 | C12 | N19 | 178.0° | 179.9° |
| O18 | C17 | C12 | C14 | 11.2° | 180.0° |
| O18 | C17 | N19 | C20 | 1.8° | 0.1° |
| O18 | C17 | C12 | C13 | 170.7° | 0.0° |
| O18 | C17 | N19 | H4 | 178.2° | 180.0° |
| O10 | C04 | N03 | C08 | 179.9° | 180.0° |
| O10 | C04 | N03 | C02 | 179.9° | 180.0° |
| O10 | C04 | C08 | C09 | 179.8° | 180.0° |
| O10 | C04 | C08 | N07 | 0.1° | 0.0° |
| O10 | C04 | N03 | H18 | 0.1° | 0.0° |
| C04 | N03 | C02 | H18 | 180.0° | 180.0° |
| C04 | N03 | C02 | N11 | 180.0° | 179.7° |
| C04 | N03 | C02 | N01 | 0.1° | 0.0° |
| N03 | C04 | C08 | C09 | 0.2° | 0.0° |
| N03 | C04 | C08 | N07 | 179.8° | 180.0° |
| N03 | C02 | N11 | N01 | 179.9° | 179.7° |
| C02 | N03 | C04 | C08 | 0.0° | 0.0° |
| N03 | C02 | N01 | C09 | 0.1° | 0.0° |
| N03 | C02 | N11 | H19 | 179.9° | 179.7° |
| N03 | C02 | N11 | H20 | 0.0° | 0.3° |
| N11 | C02 | N01 | C09 | 180.0° | 179.7° |
| N11 | C02 | N03 | H18 | 0.0° | 0.3° |
| C02 | N11 | H19 | H20 | 180.0° | 179.9° |
| C21 | C20 | N19 | C17 | 27.0° | 155.0° |
| C21 | C20 | N19 | C26 | 121.2° | 120.0° |
| C21 | C20 | N19 | H1 | 121.8° | 119.9° |
| C21 | C20 | C26 | H1 | 117.7° | 120.0° |
| C21 | C20 | C26 | O27 | 23.4° | 120.1° |
| C21 | C20 | C26 | O28 | 157.1° | 60.0° |
| C21 | C20 | N19 | H4 | 153.0° | 25.0° |
| C20 | C21 | H10 | H11 | 119.3° | 120.0° |
| C20 | C21 | C22 | H12 | 50.1° | 60.0° |
| C20 | C21 | C22 | H13 | 68.7° | 60.0° |
| C17 | C12 | C14 | C13 | 178.1° | 180.0° |
| C17 | C12 | C14 | C16 | 179.0° | 180.0° |
| C12 | C17 | N19 | C20 | 179.7° | 180.0° |
| C17 | C12 | C13 | F33 | 1.3° | 0.0° |
| C17 | C12 | C13 | C15 | 179.0° | 179.8° |
| C12 | C17 | N19 | H4 | 0.2° | 0.0° |
| C17 | C12 | C14 | H7 | 1.0° | 0.1° |
| N19 | C17 | C12 | C14 | 166.8° | 0.1° |
| C17 | N19 | C20 | H4 | 180.0° | 180.0° |
| C17 | N19 | C20 | C26 | 148.2° | 85.0° |
| N19 | C17 | C12 | C13 | 11.4° | 180.0° |
| C17 | N19 | C20 | H1 | 94.7° | 35.1° |
| C12 | C14 | C16 | H7 | 180.0° | 180.0° |
| C12 | C14 | C16 | C32 | 0.4° | 0.2° |
| C14 | C12 | C13 | F33 | 179.4° | 180.0° |
| C14 | C12 | C13 | C15 | 0.8° | 0.3° |
| C12 | C14 | C16 | H9 | 179.6° | 180.0° |
| C16 | C14 | C12 | C13 | 0.9° | 0.0° |
| C14 | C16 | C32 | H9 | 180.0° | 179.8° |
| C14 | C16 | C32 | C15 | 0.2° | 0.2° |
| C14 | C16 | C32 | C31 | 179.7° | 179.7° |
| C04 | C08 | C09 | N01 | 0.2° | 0.0° |
| C04 | C08 | C09 | N07 | 179.7° | 180.0° |
| C04 | C08 | N07 | C29 | 0.2° | 0.1° |
| C04 | C08 | C09 | C05 | 179.9° | 180.0° |
| C04 | C08 | N07 | C06 | 180.0° | 180.0° |
| C08 | C04 | N03 | H18 | 179.9° | 180.0° |
| C02 | N01 | C09 | C08 | 0.1° | 0.0° |
| C02 | N01 | C09 | C05 | 180.0° | 180.0° |
| N01 | C02 | N03 | H18 | 179.9° | 180.0° |
| N01 | C02 | N11 | H19 | 0.0° | 0.0° |
| N01 | C02 | N11 | H20 | 180.0° | 180.0° |
| N19 | C20 | C26 | H1 | 117.8° | 120.0° |
| N19 | C20 | C26 | O27 | 101.1° | 0.1° |
| N19 | C20 | C26 | O28 | 78.3° | 180.0° |
| N19 | C20 | C21 | H10 | 113.2° | 55.0° |
| N19 | C20 | C21 | H11 | 6.4° | 175.0° |
| C20 | C26 | O27 | O28 | 179.4° | 179.9° |
| C26 | C20 | N19 | H4 | 31.8° | 95.0° |
| C26 | C20 | C21 | H10 | 6.9° | 65.0° |
| C26 | C20 | C21 | H11 | 126.5° | 55.0° |
| C20 | C26 | O28 | H22 | 179.5° | 179.9° |
| C12 | C13 | F33 | C15 | 179.7° | 179.8° |
| C12 | C13 | C15 | C32 | 0.3° | 0.3° |
| C13 | C12 | C14 | H7 | 179.1° | 180.0° |
| C12 | C13 | C15 | H8 | 179.7° | 179.8° |
| C16 | C32 | C15 | C13 | 0.2° | 0.0° |
| C16 | C32 | C15 | C31 | 179.5° | 180.0° |
| C16 | C32 | C31 | C30 | 120.8° | 90.0° |
| C32 | C16 | C14 | H7 | 179.6° | 179.7° |
| C16 | C32 | C15 | H8 | 179.8° | 180.0° |
| C16 | C32 | C31 | H16 | 118.5° | 30.0° |
| C16 | C32 | C31 | H17 | 0.2° | 150.0° |
| F33 | C13 | C15 | C32 | 180.0° | 180.0° |
| F33 | C13 | C15 | H8 | 0.0° | 0.0° |
| C13 | C15 | C32 | H8 | 180.0° | 180.0° |
| C13 | C15 | C32 | C31 | 179.7° | 180.0° |
| N01 | C09 | C08 | C05 | 179.9° | 180.0° |
| N01 | C09 | C08 | N07 | 179.9° | 180.0° |
| N01 | C09 | C05 | C06 | 179.9° | 180.0° |
| N01 | C09 | C05 | H5 | 0.1° | 0.0° |
| C09 | C08 | N07 | C29 | 179.5° | 180.0° |
| C09 | C08 | N07 | C06 | 0.4° | 0.0° |
| C08 | C09 | C05 | C06 | 0.0° | 0.0° |
| C08 | C09 | C05 | H5 | 179.9° | 180.0° |
| C08 | N07 | C29 | C30 | 89.8° | 85.0° |
| C08 | N07 | C29 | C06 | 179.8° | 179.9° |
| N07 | C08 | C09 | C05 | 0.2° | 0.0° |
| C08 | N07 | C06 | C05 | 0.4° | 0.0° |
| C08 | N07 | C29 | H2 | 30.7° | 34.9° |
| C08 | N07 | C29 | H3 | 149.8° | 155.0° |
| C08 | N07 | C06 | H6 | 179.6° | 180.0° |
| C15 | C32 | C31 | C30 | 59.7° | 90.0° |
| C15 | C32 | C16 | H9 | 179.8° | 180.0° |
| C15 | C32 | C31 | H16 | 61.0° | 150.0° |
| C15 | C32 | C31 | H17 | 179.7° | 30.0° |
| C32 | C31 | C30 | C29 | 160.6° | 180.0° |
| C32 | C31 | C30 | H16 | 120.7° | 120.0° |
| C32 | C31 | C30 | H17 | 120.7° | 120.0° |
| C31 | C32 | C15 | H8 | 0.3° | 0.0° |
| C31 | C32 | C16 | H9 | 0.3° | 0.0° |
| C32 | C31 | C30 | H14 | 78.6° | 60.0° |
| C32 | C31 | C30 | H15 | 39.7° | 60.0° |
| C32 | C31 | H16 | H17 | 117.9° | 120.0° |
| O27 | C26 | C20 | H1 | 141.2° | 119.9° |
| O27 | C26 | O28 | H22 | 0.0° | 0.0° |
| O28 | C26 | C20 | H1 | 39.4° | 60.0° |
| C29 | C30 | C31 | H14 | 120.9° | 120.0° |
| C29 | C30 | C31 | H15 | 120.9° | 120.0° |
| C30 | C29 | N07 | H2 | 120.4° | 120.0° |
| C30 | C29 | N07 | H3 | 120.5° | 120.0° |
| C30 | C29 | N07 | C06 | 90.1° | 95.0° |
| C30 | C29 | H2 | H3 | 118.7° | 120.0° |
| C29 | C30 | H14 | H15 | 117.4° | 120.0° |
| C29 | C30 | C31 | H16 | 78.8° | 60.0° |
| C29 | C30 | C31 | H17 | 39.9° | 60.0° |
| C31 | C30 | C29 | N07 | 3.1° | 180.0° |
| C31 | C30 | C29 | H2 | 123.5° | 60.0° |
| C31 | C30 | C29 | H3 | 117.4° | 60.0° |
| C31 | C30 | H14 | H15 | 117.3° | 120.0° |
| C30 | C31 | H16 | H17 | 117.9° | 120.0° |
| C29 | N07 | C06 | C05 | 179.5° | 180.0° |
| N07 | C29 | H2 | H3 | 118.6° | 120.0° |
| C29 | N07 | C06 | H6 | 0.5° | 0.1° |
| N07 | C29 | C30 | H14 | 123.9° | 60.0° |
| N07 | C29 | C30 | H15 | 117.8° | 60.0° |
| C09 | C05 | C06 | N07 | 0.3° | 0.0° |
| C09 | C05 | C06 | H5 | 180.0° | 180.0° |
| C09 | C05 | C06 | H6 | 179.7° | 180.0° |
| N07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C06 | N07 | C29 | H2 | 149.5° | 145.0° |
| C06 | N07 | C29 | H3 | 30.4° | 24.9° |
| N07 | C06 | C05 | H5 | 179.7° | 180.0° |
| H1 | C20 | N19 | H4 | 85.3° | 144.9° |
| H1 | C20 | C21 | H10 | 124.5° | 175.0° |
| H1 | C20 | C21 | H11 | 115.9° | 65.1° |
| H2 | C29 | C30 | H14 | 115.7° | 60.0° |
| H2 | C29 | C30 | H15 | 2.6° | 180.0° |
| H3 | C29 | C30 | H14 | 3.5° | 180.0° |
| H3 | C29 | C30 | H15 | 121.8° | 60.0° |
| H5 | C05 | C06 | H6 | 0.3° | 0.1° |
| H7 | C14 | C16 | H9 | 0.4° | 0.0° |
| H10 | C21 | C22 | H12 | 170.3° | 60.0° |
| H10 | C21 | C22 | H13 | 51.6° | 180.0° |
| H11 | C21 | C22 | H12 | 70.1° | 180.0° |
| H11 | C21 | C22 | H13 | 171.2° | 60.0° |
| H14 | C30 | C31 | H16 | 42.1° | 60.0° |
| H14 | C30 | C31 | H17 | 160.7° | 180.0° |
| H15 | C30 | C31 | H16 | 160.4° | 180.0° |
| H15 | C30 | C31 | H17 | 81.0° | 60.0° |
