LOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C12 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C11 | sing | 1.46Å | 1.46Å | |
| C11 | C14 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | sing | 1.52Å | 1.53Å | |
| C14 | C15 | doub | 1.34Å | 1.39Å | |
| C14 | C21 | sing | 1.40Å | 1.37Å | |
| C15 | C16 | sing | 1.37Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C22 | sing | 1.39Å | 1.45Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.39Å | |
| C3 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C1 | O1 | sing | 1.36Å | 1.35Å | |
| C1 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| O2 | C4 | sing | 1.43Å | 1.43Å | |
| O3 | C6 | sing | 1.43Å | 1.43Å | |
| C22 | C21 | sing | 1.49Å | 1.50Å | |
| C21 | C20 | doub | 1.37Å | 1.22Å | |
| C20 | C19 | sing | 1.35Å | 1.15Å | |
| C19 | C17 | doub | 1.36Å | 1.22Å | |
| C17 | C16 | sing | 1.39Å | 1.47Å | |
| C17 | O6 | sing | 1.36Å | 1.43Å | |
| C16 | O5 | doub | 1.22Å | 1.22Å | |
| O6 | C18 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C12 | C13 | 118.5° | 120.0° |
| O4 | C12 | N1 | 127.8° | 120.0° |
| C13 | C12 | N1 | 113.7° | 120.0° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C12 | N1 | C11 | 127.3° | 120.0° |
| C12 | N1 | HN1 | 116.3° | 120.0° |
| N1 | C11 | C14 | 117.1° | 109.0° |
| N1 | C11 | C10 | 105.0° | 109.0° |
| C11 | N1 | HN1 | 116.4° | 120.1° |
| N1 | C11 | H11 | 106.5° | 109.0° |
| C14 | C11 | C10 | 106.4° | 111.7° |
| C11 | C14 | C15 | 117.4° | 116.3° |
| C11 | C14 | C21 | 115.7° | 118.4° |
| C14 | C11 | H11 | 105.1° | 109.1° |
| C11 | C10 | C9 | 115.3° | 111.1° |
| C10 | C11 | H11 | 117.2° | 108.9° |
| C11 | C10 | H10 | 107.6° | 109.1° |
| C11 | C10 | H10A | 106.2° | 109.2° |
| C15 | C14 | C21 | 126.9° | 125.2° |
| C14 | C15 | C16 | 133.0° | 132.9° |
| C14 | C15 | H15 | 113.4° | 113.6° |
| C14 | C21 | C22 | 123.7° | 117.1° |
| C14 | C21 | C20 | 110.3° | 126.2° |
| C15 | C16 | C17 | 123.0° | 128.5° |
| C15 | C16 | O5 | 119.2° | 115.8° |
| C16 | C15 | H15 | 113.5° | 113.5° |
| C10 | C9 | C8 | 111.6° | 109.7° |
| C9 | C10 | H10 | 107.5° | 109.1° |
| C9 | C10 | H10A | 106.2° | 109.2° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C10 | C9 | H9A | 108.3° | 109.4° |
| C9 | C8 | C7 | 123.7° | 120.1° |
| C9 | C8 | C22 | 118.0° | 119.9° |
| C8 | C9 | H9 | 108.8° | 109.4° |
| C8 | C9 | H9A | 108.3° | 109.4° |
| C7 | C8 | C22 | 118.3° | 120.0° |
| C8 | C7 | C5 | 122.2° | 120.0° |
| C8 | C7 | H7 | 118.9° | 120.0° |
| C8 | C22 | C1 | 118.4° | 120.4° |
| C8 | C22 | C21 | 114.4° | 120.0° |
| C7 | C5 | C3 | 119.4° | 120.3° |
| C7 | C5 | O3 | 117.2° | 119.8° |
| C5 | C7 | H7 | 118.9° | 119.9° |
| C3 | C5 | O3 | 123.4° | 119.8° |
| C5 | C3 | C1 | 119.5° | 119.9° |
| C5 | C3 | O2 | 119.6° | 120.0° |
| C5 | O3 | C6 | 129.1° | 117.0° |
| C1 | C3 | O2 | 120.9° | 120.1° |
| C3 | C1 | O1 | 118.1° | 120.3° |
| C3 | C1 | C22 | 122.2° | 119.4° |
| C3 | O2 | C4 | 122.2° | 117.0° |
| O1 | C1 | C22 | 119.7° | 120.3° |
| C1 | O1 | C2 | 118.0° | 117.0° |
| C1 | C22 | C21 | 127.3° | 119.6° |
| O1 | C2 | H2 | 109.5° | 109.5° |
| O1 | C2 | H2A | 109.5° | 109.5° |
| O1 | C2 | H2B | 109.5° | 109.4° |
| O2 | C4 | H4 | 109.5° | 109.5° |
| O2 | C4 | H4A | 109.4° | 109.5° |
| O2 | C4 | H4B | 109.4° | 109.5° |
| O3 | C6 | H6 | 109.5° | 109.4° |
| O3 | C6 | H6A | 109.5° | 109.5° |
| O3 | C6 | H6B | 109.5° | 109.5° |
| C22 | C21 | C20 | 126.0° | 116.7° |
| C21 | C20 | C19 | 149.3° | 132.7° |
| C21 | C20 | H20 | 105.4° | 113.7° |
| C20 | C19 | C17 | 148.6° | 128.8° |
| C19 | C20 | H20 | 105.4° | 113.6° |
| C20 | C19 | H19 | 105.7° | 115.6° |
| C19 | C17 | C16 | 108.7° | 125.4° |
| C19 | C17 | O6 | 126.2° | 117.3° |
| C17 | C19 | H19 | 105.7° | 115.6° |
| C16 | C17 | O6 | 125.1° | 117.3° |
| C17 | C16 | O5 | 117.8° | 115.7° |
| C17 | O6 | C18 | 114.7° | 117.0° |
| O6 | C18 | H18 | 109.5° | 109.5° |
| O6 | C18 | H18A | 109.5° | 109.5° |
| O6 | C18 | H18B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H10 | C10 | H10A | 114.2° | 109.1° |
| H9 | C9 | H9A | 111.2° | 109.4° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.4° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H4 | C4 | H4B | 109.4° | 109.4° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.4° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C12 | C13 | N1 | 179.6° | 179.7° |
| O4 | C12 | N1 | C11 | 2.6° | 0.1° |
| O4 | C12 | C13 | H13 | 161.1° | 0.0° |
| O4 | C12 | C13 | H13A | 41.1° | 119.9° |
| O4 | C12 | C13 | H13B | 78.9° | 120.0° |
| O4 | C12 | N1 | HN1 | 177.4° | 180.0° |
| C13 | C12 | N1 | C11 | 177.9° | 179.8° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.1° |
| C12 | C13 | H13A | H13B | 120.0° | 120.1° |
| C13 | C12 | N1 | HN1 | 2.1° | 0.3° |
| C12 | N1 | C11 | HN1 | 180.0° | 179.9° |
| C12 | N1 | C11 | C14 | 77.1° | 85.1° |
| C12 | N1 | C11 | C10 | 165.0° | 152.7° |
| N1 | C12 | C13 | H13 | 19.4° | 179.7° |
| N1 | C12 | C13 | H13A | 139.4° | 59.7° |
| N1 | C12 | C13 | H13B | 100.6° | 60.3° |
| C12 | N1 | C11 | H11 | 40.1° | 33.9° |
| N1 | C11 | C14 | C10 | 117.1° | 120.6° |
| N1 | C11 | C14 | H11 | 118.0° | 118.9° |
| N1 | C11 | C10 | H11 | 118.0° | 118.9° |
| N1 | C11 | C14 | C15 | 14.1° | 20.1° |
| N1 | C11 | C14 | C21 | 166.7° | 159.9° |
| N1 | C11 | C10 | C9 | 176.2° | 165.4° |
| N1 | C11 | C10 | H10 | 63.8° | 74.2° |
| N1 | C11 | C10 | H10A | 58.8° | 44.9° |
| C14 | C11 | C10 | H11 | 117.2° | 120.6° |
| C11 | C14 | C15 | C21 | 179.1° | 179.9° |
| C11 | C14 | C15 | C16 | 179.0° | 178.6° |
| C14 | C11 | C10 | C9 | 51.4° | 44.8° |
| C11 | C14 | C21 | C22 | 3.3° | 4.9° |
| C11 | C14 | C21 | C20 | 175.9° | 175.3° |
| C14 | C11 | N1 | HN1 | 102.9° | 95.0° |
| C11 | C14 | C15 | H15 | 1.0° | 1.4° |
| C14 | C11 | C10 | H10 | 171.3° | 165.3° |
| C14 | C11 | C10 | H10A | 66.0° | 75.6° |
| C10 | C11 | C14 | C15 | 103.0° | 100.4° |
| C10 | C11 | C14 | C21 | 76.3° | 79.5° |
| C11 | C10 | C9 | H10 | 120.0° | 120.4° |
| C11 | C10 | C9 | H10A | 117.4° | 120.5° |
| C11 | C10 | C9 | C8 | 38.8° | 44.3° |
| C10 | C11 | N1 | HN1 | 14.9° | 27.2° |
| C11 | C10 | H10 | H10A | 117.6° | 119.2° |
| C11 | C10 | C9 | H9 | 158.9° | 164.3° |
| C11 | C10 | C9 | H9A | 80.3° | 75.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | C14 | C21 | C22 | 177.6° | 175.0° |
| C15 | C14 | C21 | C20 | 3.2° | 4.8° |
| C14 | C15 | C16 | C17 | 3.9° | 3.7° |
| C14 | C15 | C16 | O5 | 174.7° | 176.3° |
| C15 | C14 | C11 | H11 | 132.1° | 139.1° |
| C21 | C14 | C15 | C16 | 1.9° | 1.4° |
| C14 | C21 | C22 | C8 | 57.2° | 48.7° |
| C14 | C21 | C22 | C1 | 122.4° | 130.7° |
| C14 | C21 | C22 | C20 | 179.0° | 179.8° |
| C14 | C21 | C20 | C19 | 6.6° | 2.4° |
| C21 | C14 | C11 | H11 | 48.7° | 41.0° |
| C21 | C14 | C15 | H15 | 178.1° | 178.5° |
| C14 | C21 | C20 | H20 | 173.4° | 177.6° |
| C15 | C16 | C17 | C19 | 0.0° | 3.6° |
| C15 | C16 | C17 | O5 | 178.6° | 180.0° |
| C15 | C16 | C17 | O6 | 178.0° | 176.4° |
| C10 | C9 | C8 | H9 | 120.0° | 120.1° |
| C10 | C9 | C8 | H9A | 119.1° | 120.0° |
| C10 | C9 | C8 | C7 | 109.7° | 103.9° |
| C10 | C9 | C8 | C22 | 70.6° | 76.2° |
| C9 | C10 | C11 | H11 | 65.8° | 75.7° |
| C9 | C10 | H10 | H10A | 117.6° | 119.2° |
| C10 | C9 | H9 | H9A | 119.1° | 119.9° |
| C9 | C8 | C7 | C22 | 179.7° | 179.9° |
| C9 | C8 | C7 | C5 | 179.8° | 179.5° |
| C9 | C8 | C22 | C1 | 180.0° | 179.2° |
| C9 | C8 | C22 | C21 | 0.4° | 1.4° |
| C8 | C9 | C10 | H10 | 81.2° | 76.2° |
| C8 | C9 | C10 | H10A | 156.2° | 164.7° |
| C8 | C9 | H9 | H9A | 119.2° | 119.8° |
| C9 | C8 | C7 | H7 | 0.2° | 0.5° |
| C8 | C7 | C5 | H7 | 180.0° | 180.0° |
| C8 | C7 | C5 | C3 | 0.1° | 0.0° |
| C8 | C7 | C5 | O3 | 178.9° | 179.9° |
| C7 | C8 | C22 | C1 | 0.3° | 0.7° |
| C7 | C8 | C22 | C21 | 179.9° | 178.6° |
| C7 | C8 | C9 | H9 | 10.3° | 16.2° |
| C7 | C8 | C9 | H9A | 131.2° | 136.1° |
| C22 | C8 | C7 | C5 | 0.1° | 0.4° |
| C8 | C22 | C1 | C3 | 0.2° | 0.5° |
| C8 | C22 | C1 | O1 | 179.7° | 179.5° |
| C8 | C22 | C1 | C21 | 179.6° | 179.3° |
| C8 | C22 | C21 | C20 | 121.8° | 131.1° |
| C22 | C8 | C9 | H9 | 169.4° | 163.7° |
| C22 | C8 | C9 | H9A | 48.5° | 43.8° |
| C22 | C8 | C7 | H7 | 179.9° | 179.6° |
| C7 | C5 | C3 | O3 | 178.7° | 180.0° |
| C7 | C5 | C3 | C1 | 0.2° | 0.2° |
| C7 | C5 | C3 | O2 | 179.6° | 179.8° |
| C7 | C5 | O3 | C6 | 142.7° | 0.0° |
| C5 | C3 | C1 | O2 | 179.5° | 180.0° |
| C5 | C3 | C1 | O1 | 179.9° | 180.0° |
| C5 | C3 | C1 | C22 | 0.0° | 0.0° |
| C5 | C3 | O2 | C4 | 90.9° | 89.8° |
| C3 | C5 | O3 | C6 | 38.6° | 180.0° |
| C3 | C5 | C7 | H7 | 179.9° | 179.9° |
| O3 | C5 | C3 | C1 | 178.9° | 179.7° |
| O3 | C5 | C3 | O2 | 1.7° | 0.2° |
| O3 | C5 | C7 | H7 | 1.1° | 0.1° |
| C5 | O3 | C6 | H6 | 50.6° | 60.0° |
| C5 | O3 | C6 | H6A | 170.6° | 180.0° |
| C5 | O3 | C6 | H6B | 69.4° | 59.9° |
| C3 | C1 | O1 | C22 | 179.9° | 180.0° |
| C3 | C1 | O1 | C2 | 84.7° | 84.8° |
| C1 | C3 | O2 | C4 | 88.6° | 90.3° |
| C3 | C1 | C22 | C21 | 179.8° | 178.8° |
| O2 | C3 | C1 | O1 | 0.6° | 0.1° |
| O2 | C3 | C1 | C22 | 179.5° | 179.9° |
| C3 | O2 | C4 | H4 | 132.8° | 175.2° |
| C3 | O2 | C4 | H4A | 107.2° | 64.7° |
| C3 | O2 | C4 | H4B | 12.9° | 55.3° |
| O1 | C1 | C22 | C21 | 0.1° | 1.2° |
| C1 | O1 | C2 | H2 | 0.5° | 55.2° |
| C1 | O1 | C2 | H2A | 119.5° | 64.9° |
| C1 | O1 | C2 | H2B | 120.4° | 175.1° |
| C22 | C1 | O1 | C2 | 95.1° | 95.2° |
| C1 | C22 | C21 | C20 | 58.6° | 49.5° |
| O1 | C2 | H2 | H2A | 120.0° | 120.1° |
| O1 | C2 | H2 | H2B | 120.0° | 119.9° |
| O1 | C2 | H2A | H2B | 120.0° | 120.0° |
| O2 | C4 | H4 | H4A | 120.0° | 120.1° |
| O2 | C4 | H4 | H4B | 120.0° | 120.0° |
| O2 | C4 | H4A | H4B | 120.0° | 120.0° |
| O3 | C6 | H6 | H6A | 120.0° | 120.0° |
| O3 | C6 | H6 | H6B | 120.0° | 120.0° |
| O3 | C6 | H6A | H6B | 120.0° | 120.0° |
| C22 | C21 | C20 | C19 | 174.2° | 177.4° |
| C22 | C21 | C20 | H20 | 5.8° | 2.6° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 1.1° | 1.5° |
| C21 | C20 | C19 | H19 | 178.9° | 178.5° |
| C20 | C19 | C17 | H19 | 180.0° | 180.0° |
| C20 | C19 | C17 | C16 | 3.8° | 0.4° |
| C20 | C19 | C17 | O6 | 174.2° | 179.6° |
| C19 | C17 | C16 | O6 | 178.0° | 180.0° |
| C19 | C17 | C16 | O5 | 178.6° | 176.4° |
| C19 | C17 | O6 | C18 | 108.4° | 0.0° |
| C17 | C19 | C20 | H20 | 178.9° | 178.5° |
| C16 | C17 | O6 | C18 | 69.2° | 180.0° |
| C17 | C16 | C15 | H15 | 176.1° | 176.3° |
| C16 | C17 | C19 | H19 | 176.2° | 179.6° |
| O6 | C17 | C16 | O5 | 0.6° | 3.5° |
| O6 | C17 | C19 | H19 | 5.9° | 0.5° |
| C17 | O6 | C18 | H18 | 109.1° | 60.0° |
| C17 | O6 | C18 | H18A | 10.9° | 60.0° |
| C17 | O6 | C18 | H18B | 130.8° | 180.0° |
| O5 | C16 | C15 | H15 | 5.3° | 3.6° |
| O6 | C18 | H18 | H18A | 120.0° | 120.0° |
| O6 | C18 | H18 | H18B | 120.0° | 120.0° |
| O6 | C18 | H18A | H18B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| HN1 | N1 | C11 | H11 | 139.9° | 146.0° |
| H11 | C11 | C10 | H10 | 54.2° | 44.7° |
| H11 | C11 | C10 | H10A | 176.8° | 163.8° |
| H10 | C10 | C9 | H9 | 38.9° | 43.9° |
| H10 | C10 | C9 | H9A | 159.7° | 163.8° |
| H10A | C10 | C9 | H9 | 83.8° | 75.2° |
| H10A | C10 | C9 | H9A | 37.1° | 44.7° |
| H2 | C2 | H2A | H2B | 120.0° | 119.9° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| H20 | C20 | C19 | H19 | 1.1° | 1.5° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
