0K5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | N20 | sing | 1.42Å | 1.42Å | |
| O23 | C12 | doub | 1.22Å | 1.22Å | |
| N20 | C12 | sing | 1.34Å | 1.40Å | |
| N20 | C8 | sing | 1.38Å | 1.38Å | |
| C12 | C15 | sing | 1.46Å | 1.46Å | |
| C3 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C6 | sing | 1.41Å | 1.36Å | Aromatic |
| C16 | C11 | sing | 1.51Å | 1.51Å | |
| O25 | C10 | sing | 1.36Å | 1.37Å | |
| C15 | N19 | sing | 1.40Å | 1.43Å | |
| C15 | C14 | doub | 1.36Å | 1.34Å | |
| C9 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N19 | C13 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C14 | sing | 1.46Å | 1.46Å | |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | O29 | sing | 1.36Å | 1.36Å | |
| C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| N18 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| O29 | C30 | sing | 1.36Å | 1.37Å | |
| C30 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C17 | sing | 1.51Å | 1.52Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | O27 | sing | 1.43Å | 1.41Å | |
| O27 | P28 | sing | 1.61Å | 1.59Å | |
| P28 | O24 | doub | 1.48Å | 1.53Å | |
| P28 | O21 | sing | 1.61Å | 1.53Å | |
| P28 | O22 | sing | 1.61Å | 1.51Å | |
| C35 | H1 | sing | 1.08Å | 1.08Å | |
| C33 | H2 | sing | 1.08Å | 1.08Å | |
| C34 | H3 | sing | 1.08Å | 1.08Å | |
| C32 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å | |
| O22 | H19 | sing | 0.97Å | 0.95Å | |
| O21 | H20 | sing | 0.97Å | 0.95Å | |
| O25 | H21 | sing | 0.97Å | 0.95Å | |
| O26 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | N20 | C12 | 114.3° | 119.5° |
| O26 | N20 | C8 | 121.5° | 119.4° |
| N20 | O26 | H22 | 109.5° | 114.0° |
| O23 | C12 | N20 | 122.3° | 119.5° |
| O23 | C12 | C15 | 122.7° | 119.6° |
| C12 | N20 | C8 | 124.2° | 121.1° |
| N20 | C12 | C15 | 115.0° | 120.9° |
| N20 | C8 | C3 | 121.2° | 120.3° |
| N20 | C8 | C6 | 120.3° | 120.2° |
| C12 | C15 | N19 | 118.6° | 120.3° |
| C12 | C15 | C14 | 120.7° | 119.5° |
| C8 | C3 | C9 | 121.5° | 120.1° |
| C3 | C8 | C6 | 118.6° | 119.5° |
| C8 | C3 | H12 | 119.3° | 120.0° |
| C3 | C9 | C2 | 119.6° | 120.6° |
| C3 | C9 | H6 | 120.2° | 119.7° |
| C9 | C3 | H12 | 119.3° | 120.0° |
| C8 | C6 | C14 | 117.8° | 119.6° |
| C8 | C6 | C1 | 120.4° | 119.9° |
| C16 | C11 | C10 | 117.8° | 119.6° |
| C16 | C11 | N18 | 119.1° | 119.6° |
| C11 | C16 | H9 | 109.5° | 109.5° |
| C11 | C16 | H10 | 109.5° | 109.5° |
| C11 | C16 | H11 | 109.4° | 109.5° |
| O25 | C10 | C11 | 119.2° | 120.5° |
| O25 | C10 | C5 | 121.2° | 120.4° |
| C10 | O25 | H21 | 109.5° | 114.0° |
| N19 | C15 | C14 | 120.7° | 120.2° |
| C15 | N19 | C13 | 121.8° | 120.0° |
| C15 | N19 | H18 | 106.3° | 120.0° |
| C15 | C14 | C6 | 121.5° | 118.7° |
| C15 | C14 | H15 | 119.2° | 120.7° |
| C9 | C2 | C1 | 118.1° | 120.3° |
| C9 | C2 | O29 | 121.0° | 119.8° |
| C2 | C9 | H6 | 120.2° | 119.7° |
| N19 | C13 | C5 | 108.2° | 109.5° |
| N19 | C13 | H7 | 109.7° | 109.4° |
| N19 | C13 | H8 | 109.8° | 109.4° |
| C13 | N19 | H18 | 106.3° | 120.0° |
| C11 | C10 | C5 | 119.6° | 119.1° |
| C10 | C11 | N18 | 123.2° | 120.7° |
| C10 | C5 | C13 | 119.8° | 120.8° |
| C10 | C5 | C7 | 117.8° | 118.3° |
| C11 | N18 | C4 | 116.3° | 121.7° |
| C14 | C6 | C1 | 121.7° | 120.6° |
| C6 | C14 | H15 | 119.2° | 120.7° |
| C6 | C1 | C2 | 121.6° | 119.7° |
| C6 | C1 | H14 | 119.2° | 120.2° |
| C1 | C2 | O29 | 120.7° | 119.9° |
| C2 | C1 | H14 | 119.2° | 120.1° |
| C2 | O29 | C30 | 121.1° | 118.0° |
| C34 | C35 | C30 | 119.1° | 119.9° |
| C35 | C34 | C33 | 120.8° | 120.1° |
| C34 | C35 | H1 | 120.4° | 120.1° |
| C35 | C34 | H3 | 119.6° | 119.9° |
| C35 | C30 | O29 | 120.8° | 120.0° |
| C35 | C30 | C31 | 119.5° | 119.9° |
| C30 | C35 | H1 | 120.5° | 120.0° |
| C34 | C33 | C32 | 120.5° | 120.1° |
| C34 | C33 | H2 | 119.7° | 119.9° |
| C33 | C34 | H3 | 119.6° | 120.0° |
| C13 | C5 | C7 | 122.4° | 120.8° |
| C5 | C13 | H7 | 109.8° | 109.5° |
| C5 | C13 | H8 | 109.8° | 109.5° |
| C5 | C7 | C4 | 116.9° | 119.2° |
| C5 | C7 | C17 | 126.7° | 120.4° |
| N18 | C4 | C7 | 126.1° | 120.9° |
| N18 | C4 | H5 | 116.9° | 119.5° |
| O29 | C30 | C31 | 119.7° | 120.1° |
| C30 | C31 | C32 | 121.8° | 120.0° |
| C30 | C31 | H13 | 119.1° | 120.0° |
| C33 | C32 | C31 | 118.2° | 120.1° |
| C32 | C33 | H2 | 119.7° | 120.0° |
| C33 | C32 | H4 | 120.9° | 119.9° |
| C4 | C7 | C17 | 116.3° | 120.4° |
| C7 | C4 | H5 | 117.0° | 119.6° |
| C7 | C17 | O27 | 108.4° | 109.5° |
| C7 | C17 | H16 | 109.7° | 109.5° |
| C7 | C17 | H17 | 109.7° | 109.5° |
| C31 | C32 | H4 | 120.9° | 120.0° |
| C32 | C31 | H13 | 119.1° | 120.0° |
| C17 | O27 | P28 | 124.6° | 123.0° |
| O27 | C17 | H16 | 109.7° | 109.4° |
| O27 | C17 | H17 | 109.7° | 109.5° |
| O27 | P28 | O24 | 103.4° | 109.5° |
| O27 | P28 | O21 | 109.0° | 109.5° |
| O27 | P28 | O22 | 104.2° | 109.5° |
| O24 | P28 | O21 | 114.5° | 109.5° |
| O24 | P28 | O22 | 110.7° | 109.5° |
| O21 | P28 | O22 | 114.0° | 109.4° |
| P28 | O21 | H20 | 109.5° | 114.0° |
| P28 | O22 | H19 | 109.5° | 114.0° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.5° |
| H9 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H16 | C17 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | N20 | C12 | O23 | 2.1° | 0.6° |
| O26 | N20 | C12 | C8 | 178.4° | 179.1° |
| O26 | N20 | C12 | C15 | 177.8° | 180.0° |
| O26 | N20 | C8 | C3 | 1.0° | 0.3° |
| O26 | N20 | C8 | C6 | 179.3° | 179.7° |
| O23 | C12 | N20 | C15 | 179.9° | 179.4° |
| O23 | C12 | N20 | C8 | 176.3° | 179.7° |
| O23 | C12 | C15 | N19 | 3.4° | 0.0° |
| O23 | C12 | C15 | C14 | 179.3° | 180.0° |
| C12 | N20 | C8 | C3 | 177.2° | 179.4° |
| C12 | N20 | C8 | C6 | 2.5° | 0.6° |
| N20 | C12 | C15 | N19 | 176.7° | 179.4° |
| N20 | C12 | C15 | C14 | 0.6° | 0.6° |
| C12 | N20 | O26 | H22 | 1.0° | 0.0° |
| C8 | N20 | C12 | C15 | 3.8° | 0.9° |
| N20 | C8 | C3 | C6 | 179.7° | 180.0° |
| N20 | C8 | C3 | C9 | 176.9° | 180.0° |
| N20 | C8 | C6 | C14 | 3.2° | 0.0° |
| N20 | C8 | C6 | C1 | 177.6° | 179.7° |
| N20 | C8 | C3 | H12 | 3.1° | 0.1° |
| C8 | N20 | O26 | H22 | 177.5° | 179.1° |
| C12 | C15 | N19 | C14 | 177.3° | 180.0° |
| C12 | C15 | N19 | C13 | 142.3° | 0.0° |
| C12 | C15 | C14 | C6 | 6.2° | 0.0° |
| C12 | C15 | C14 | H15 | 173.9° | 180.0° |
| C12 | C15 | N19 | H18 | 20.6° | 180.0° |
| C8 | C3 | C9 | H12 | 180.0° | 179.9° |
| C8 | C3 | C9 | C2 | 0.1° | 0.2° |
| C3 | C8 | C6 | C14 | 177.1° | 180.0° |
| C3 | C8 | C6 | C1 | 2.1° | 0.4° |
| C8 | C3 | C9 | H6 | 179.9° | 180.0° |
| C9 | C3 | C8 | C6 | 2.8° | 0.1° |
| C3 | C9 | C2 | H6 | 180.0° | 179.7° |
| C3 | C9 | C2 | C1 | 3.7° | 0.3° |
| C3 | C9 | C2 | O29 | 171.3° | 180.0° |
| C8 | C6 | C14 | C15 | 7.5° | 0.3° |
| C8 | C6 | C14 | C1 | 179.2° | 179.6° |
| C8 | C6 | C1 | C2 | 1.6° | 0.3° |
| C6 | C8 | C3 | H12 | 177.2° | 180.0° |
| C8 | C6 | C1 | H14 | 178.4° | 179.7° |
| C8 | C6 | C14 | H15 | 172.5° | 179.7° |
| C16 | C11 | C10 | O25 | 1.2° | 0.3° |
| C16 | C11 | C10 | N18 | 178.8° | 179.8° |
| C16 | C11 | C10 | C5 | 179.9° | 180.0° |
| C16 | C11 | N18 | C4 | 179.0° | 179.7° |
| C11 | C16 | H9 | H10 | 120.0° | 120.0° |
| C11 | C16 | H9 | H11 | 120.0° | 120.0° |
| C11 | C16 | H10 | H11 | 120.0° | 120.0° |
| O25 | C10 | C11 | C5 | 178.9° | 179.7° |
| O25 | C10 | C11 | N18 | 179.9° | 179.9° |
| O25 | C10 | C5 | C13 | 0.7° | 0.3° |
| O25 | C10 | C5 | C7 | 179.7° | 179.7° |
| C15 | N19 | C13 | H18 | 121.7° | 179.9° |
| N19 | C15 | C14 | C6 | 171.1° | 180.0° |
| C15 | N19 | C13 | C5 | 168.3° | 180.0° |
| C15 | N19 | C13 | H7 | 48.5° | 60.0° |
| C15 | N19 | C13 | H8 | 71.9° | 60.0° |
| N19 | C15 | C14 | H15 | 8.9° | 0.0° |
| C14 | C15 | N19 | C13 | 40.4° | 180.0° |
| C15 | C14 | C6 | H15 | 180.0° | 180.0° |
| C15 | C14 | C6 | C1 | 173.3° | 180.0° |
| C14 | C15 | N19 | H18 | 162.2° | 0.1° |
| C9 | C2 | C1 | C6 | 4.5° | 0.0° |
| C9 | C2 | C1 | O29 | 175.0° | 179.7° |
| C9 | C2 | O29 | C30 | 99.4° | 89.9° |
| C2 | C9 | C3 | H12 | 179.8° | 179.7° |
| C9 | C2 | C1 | H14 | 175.5° | 180.0° |
| N19 | C13 | C5 | C10 | 56.6° | 90.0° |
| N19 | C13 | C5 | H7 | 119.8° | 120.0° |
| N19 | C13 | C5 | H8 | 119.8° | 120.0° |
| N19 | C13 | C5 | C7 | 122.4° | 90.0° |
| N19 | C13 | H7 | H8 | 120.6° | 120.0° |
| C11 | C10 | C5 | C13 | 178.1° | 180.0° |
| C11 | C10 | C5 | C7 | 0.9° | 0.0° |
| C10 | C11 | N18 | C4 | 0.1° | 0.5° |
| C10 | C11 | C16 | H9 | 178.9° | 90.0° |
| C10 | C11 | C16 | H10 | 58.9° | 150.0° |
| C10 | C11 | C16 | H11 | 61.1° | 30.0° |
| C11 | C10 | O25 | H21 | 180.0° | 90.0° |
| C5 | C10 | C11 | N18 | 1.1° | 0.2° |
| C10 | C5 | C13 | C7 | 179.0° | 180.0° |
| C10 | C5 | C7 | C4 | 0.1° | 0.0° |
| C10 | C5 | C7 | C17 | 178.1° | 180.0° |
| C10 | C5 | C13 | H7 | 176.3° | 30.0° |
| C10 | C5 | C13 | H8 | 63.2° | 150.0° |
| C5 | C10 | O25 | H21 | 1.2° | 89.7° |
| C11 | N18 | C4 | C7 | 1.0° | 0.5° |
| C11 | N18 | C4 | H5 | 179.0° | 179.8° |
| N18 | C11 | C16 | H9 | 0.0° | 89.8° |
| N18 | C11 | C16 | H10 | 120.0° | 30.2° |
| N18 | C11 | C16 | H11 | 120.0° | 150.2° |
| C14 | C6 | C1 | C2 | 179.2° | 180.0° |
| C14 | C6 | C1 | H14 | 0.8° | 0.0° |
| C6 | C1 | C2 | H14 | 180.0° | 180.0° |
| C6 | C1 | C2 | O29 | 170.5° | 179.7° |
| C1 | C6 | C14 | H15 | 6.7° | 0.0° |
| C1 | C2 | O29 | C30 | 75.4° | 89.8° |
| C1 | C2 | C9 | H6 | 176.3° | 180.0° |
| C2 | O29 | C30 | C35 | 9.8° | 0.8° |
| C2 | O29 | C30 | C31 | 169.5° | 179.3° |
| O29 | C2 | C9 | H6 | 8.7° | 0.3° |
| O29 | C2 | C1 | H14 | 9.5° | 0.3° |
| C34 | C35 | C30 | H1 | 180.0° | 179.8° |
| C35 | C34 | C33 | H3 | 180.0° | 180.0° |
| C34 | C35 | C30 | O29 | 178.4° | 180.0° |
| C34 | C35 | C30 | C31 | 0.9° | 0.1° |
| C35 | C34 | C33 | C32 | 0.3° | 0.0° |
| C35 | C34 | C33 | H2 | 179.7° | 180.0° |
| C30 | C35 | C34 | C33 | 1.4° | 0.1° |
| C35 | C30 | O29 | C31 | 179.3° | 179.9° |
| C35 | C30 | C31 | C32 | 0.6° | 0.0° |
| C30 | C35 | C34 | H3 | 178.6° | 180.0° |
| C35 | C30 | C31 | H13 | 179.3° | 180.0° |
| C34 | C33 | C32 | H2 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 1.2° | 0.0° |
| C33 | C34 | C35 | H1 | 178.6° | 179.7° |
| C34 | C33 | C32 | H4 | 178.8° | 180.0° |
| C13 | C5 | C7 | C4 | 179.1° | 180.0° |
| C13 | C5 | C7 | C17 | 0.9° | 0.0° |
| C5 | C13 | H7 | H8 | 120.6° | 120.0° |
| C5 | C13 | N19 | H18 | 70.0° | 0.0° |
| C5 | C7 | C4 | N18 | 1.1° | 0.2° |
| C5 | C7 | C4 | C17 | 178.3° | 180.0° |
| C5 | C7 | C17 | O27 | 67.0° | 180.0° |
| C5 | C7 | C4 | H5 | 178.9° | 180.0° |
| C7 | C5 | C13 | H7 | 2.6° | 150.0° |
| C7 | C5 | C13 | H8 | 117.8° | 30.0° |
| C5 | C7 | C17 | H16 | 173.2° | 60.0° |
| C5 | C7 | C17 | H17 | 52.8° | 59.9° |
| N18 | C4 | C7 | H5 | 180.0° | 179.8° |
| N18 | C4 | C7 | C17 | 177.2° | 179.8° |
| O29 | C30 | C31 | C32 | 180.0° | 179.9° |
| O29 | C30 | C35 | H1 | 1.6° | 0.2° |
| O29 | C30 | C31 | H13 | 0.0° | 0.0° |
| C30 | C31 | C32 | C33 | 1.7° | 0.0° |
| C30 | C31 | C32 | H13 | 180.0° | 180.0° |
| C31 | C30 | C35 | H1 | 179.1° | 179.7° |
| C30 | C31 | C32 | H4 | 178.3° | 180.0° |
| C33 | C32 | C31 | H4 | 180.0° | 180.0° |
| C32 | C33 | C34 | H3 | 179.7° | 180.0° |
| C33 | C32 | C31 | H13 | 178.3° | 180.0° |
| C4 | C7 | C17 | O27 | 114.8° | 0.0° |
| C4 | C7 | C17 | H16 | 5.0° | 120.0° |
| C4 | C7 | C17 | H17 | 125.3° | 120.0° |
| C7 | C17 | O27 | H16 | 119.8° | 120.0° |
| C7 | C17 | O27 | H17 | 119.8° | 120.0° |
| C7 | C17 | O27 | P28 | 160.8° | 180.0° |
| C17 | C7 | C4 | H5 | 2.8° | 0.0° |
| C7 | C17 | H16 | H17 | 120.5° | 120.0° |
| C31 | C32 | C33 | H2 | 178.8° | 180.0° |
| C17 | O27 | P28 | O24 | 125.6° | 55.0° |
| C17 | O27 | P28 | O21 | 3.5° | 65.0° |
| C17 | O27 | P28 | O22 | 118.6° | 175.0° |
| O27 | C17 | H16 | H17 | 120.5° | 120.0° |
| O27 | P28 | O24 | O21 | 118.4° | 120.0° |
| O27 | P28 | O24 | O22 | 111.1° | 120.0° |
| O27 | P28 | O21 | O22 | 115.9° | 120.0° |
| P28 | O27 | C17 | H16 | 41.0° | 60.0° |
| P28 | O27 | C17 | H17 | 79.3° | 60.0° |
| O27 | P28 | O22 | H19 | 110.6° | 180.0° |
| O27 | P28 | O21 | H20 | 115.2° | 60.0° |
| O24 | P28 | O21 | O22 | 128.8° | 120.0° |
| O24 | P28 | O22 | H19 | 0.0° | 59.9° |
| O24 | P28 | O21 | H20 | 0.0° | 180.0° |
| O21 | P28 | O22 | H19 | 130.8° | 60.1° |
| O22 | P28 | O21 | H20 | 128.8° | 60.0° |
| H1 | C35 | C34 | H3 | 1.4° | 0.2° |
| H2 | C33 | C34 | H3 | 0.3° | 0.0° |
| H2 | C33 | C32 | H4 | 1.2° | 0.0° |
| H4 | C32 | C31 | H13 | 1.7° | 0.1° |
| H6 | C9 | C3 | H12 | 0.1° | 0.1° |
| H7 | C13 | N19 | H18 | 170.2° | 120.0° |
| H8 | C13 | N19 | H18 | 49.8° | 120.0° |
| H9 | C16 | H10 | H11 | 120.0° | 120.0° |
