LJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| O1 | C2 | sing | 1.41Å | 1.45Å | |
| O1 | C7 | sing | 1.41Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.57Å | |
| N2 | C13 | sing | 1.35Å | 1.36Å | |
| N2 | C10 | sing | 1.39Å | 1.36Å | |
| O3 | C13 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.52Å | 1.42Å | |
| C5 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C5 | C11 | sing | 1.45Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.44Å | |
| C6 | S1 | sing | 1.76Å | 1.61Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.54Å | 1.57Å | |
| C16 | C15 | doub | 1.35Å | 1.33Å | Aromatic |
| C16 | C14 | sing | 1.41Å | 1.33Å | Aromatic |
| C15 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.27Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.35Å | |
| C10 | S1 | sing | 1.70Å | 1.62Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.38Å | |
| C12 | O2 | doub | 1.22Å | 1.24Å | |
| C12 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 109.1° | 108.8° |
| C1 | C2 | C3 | 109.6° | 108.0° |
| C1 | C2 | C4 | 107.7° | 108.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | O1 | C7 | 119.2° | 122.2° |
| O1 | C2 | C3 | 108.1° | 111.3° |
| O1 | C2 | C4 | 109.8° | 111.3° |
| O1 | C7 | C6 | 114.3° | 110.7° |
| O1 | C7 | C8 | 105.1° | 110.7° |
| O1 | C7 | C9 | 108.6° | 109.2° |
| C3 | C2 | C4 | 112.5° | 109.3° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C4 | C5 | 112.8° | 106.3° |
| C2 | C4 | H7 | 108.6° | 110.0° |
| C2 | C4 | H8 | 108.6° | 109.6° |
| C13 | N2 | C10 | 124.2° | 120.0° |
| N2 | C13 | O3 | 125.2° | 120.0° |
| N2 | C13 | C14 | 114.3° | 120.0° |
| C13 | N2 | H21 | 117.9° | 120.0° |
| N2 | C10 | S1 | 125.3° | 124.7° |
| N2 | C10 | C11 | 127.7° | 124.5° |
| C10 | N2 | H21 | 117.9° | 120.0° |
| O3 | C13 | C14 | 120.0° | 120.0° |
| C4 | C5 | C6 | 116.5° | 121.3° |
| C4 | C5 | C11 | 130.1° | 126.0° |
| C5 | C4 | H7 | 108.6° | 110.2° |
| C5 | C4 | H8 | 108.6° | 110.4° |
| C6 | C5 | C11 | 113.4° | 112.7° |
| C5 | C6 | C7 | 126.1° | 123.8° |
| C5 | C6 | S1 | 106.4° | 110.6° |
| C5 | C11 | C10 | 113.4° | 113.2° |
| C5 | C11 | C12 | 129.0° | 123.8° |
| C7 | C6 | S1 | 127.4° | 125.5° |
| C6 | C7 | C8 | 108.3° | 109.5° |
| C6 | C7 | C9 | 111.7° | 108.6° |
| C6 | S1 | C10 | 99.8° | 92.7° |
| C8 | C7 | C9 | 108.4° | 108.1° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H12 | 109.4° | 109.5° |
| C7 | C9 | H16 | 109.5° | 109.5° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| C7 | C9 | H18 | 109.5° | 109.4° |
| C15 | C16 | C14 | 106.2° | 105.5° |
| C16 | C15 | N4 | 108.0° | 107.2° |
| C15 | C16 | H13 | 126.9° | 127.2° |
| C16 | C15 | H14 | 126.0° | 126.3° |
| C16 | C14 | N3 | 108.3° | 107.0° |
| C16 | C14 | C13 | 126.2° | 126.5° |
| C14 | C16 | H13 | 126.9° | 127.3° |
| C15 | N4 | N3 | 108.9° | 110.3° |
| N4 | C15 | H14 | 126.0° | 126.4° |
| C15 | N4 | H15 | 125.5° | 124.9° |
| N4 | N3 | C14 | 108.5° | 110.0° |
| N3 | N4 | H15 | 125.5° | 124.9° |
| N3 | C14 | C13 | 125.4° | 126.5° |
| S1 | C10 | C11 | 106.9° | 110.8° |
| C10 | C11 | C12 | 117.6° | 123.0° |
| C11 | C12 | O2 | 118.5° | 120.0° |
| C11 | C12 | N1 | 122.3° | 120.0° |
| O2 | C12 | N1 | 119.1° | 120.0° |
| C12 | N1 | H19 | 120.0° | 120.1° |
| C12 | N1 | H20 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.4° |
| H7 | C4 | H8 | 109.5° | 110.2° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.4° | 109.5° |
| H16 | C9 | H18 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.4° |
| H19 | N1 | H20 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C3 | 119.1° | 118.9° |
| C1 | C2 | O1 | C4 | 117.8° | 118.9° |
| C1 | C2 | O1 | C7 | 158.1° | 171.9° |
| C1 | C2 | C3 | C4 | 119.8° | 117.2° |
| C1 | C2 | C4 | C5 | 171.8° | 172.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.1° |
| C1 | C2 | C4 | H7 | 51.3° | 53.3° |
| C1 | C2 | C4 | H8 | 67.7° | 68.0° |
| O1 | C2 | C3 | C4 | 121.4° | 123.4° |
| O1 | C2 | C4 | C5 | 53.1° | 53.2° |
| C2 | O1 | C7 | C6 | 9.2° | 20.2° |
| C2 | O1 | C7 | C8 | 109.4° | 101.4° |
| C2 | O1 | C7 | C9 | 134.7° | 139.7° |
| O1 | C2 | C1 | H1 | 180.0° | 60.1° |
| O1 | C2 | C1 | H2 | 60.0° | 179.9° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 61.2° | 59.3° |
| O1 | C2 | C3 | H5 | 178.7° | 60.6° |
| O1 | C2 | C3 | H6 | 58.8° | 179.4° |
| O1 | C2 | C4 | H7 | 67.4° | 66.1° |
| O1 | C2 | C4 | H8 | 173.6° | 172.6° |
| C7 | O1 | C2 | C3 | 82.7° | 69.2° |
| C7 | O1 | C2 | C4 | 40.3° | 53.0° |
| O1 | C7 | C6 | C5 | 13.9° | 8.0° |
| O1 | C7 | C6 | C8 | 116.8° | 122.3° |
| O1 | C7 | C6 | C9 | 123.8° | 119.9° |
| O1 | C7 | C6 | S1 | 164.4° | 172.1° |
| O1 | C7 | C8 | C9 | 116.0° | 119.6° |
| O1 | C7 | C8 | H10 | 180.0° | 59.9° |
| O1 | C7 | C8 | H11 | 60.0° | 180.0° |
| O1 | C7 | C8 | H12 | 60.0° | 60.0° |
| O1 | C7 | C9 | H16 | 180.0° | 59.9° |
| O1 | C7 | C9 | H17 | 60.0° | 180.0° |
| O1 | C7 | C9 | H18 | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 67.3° | 70.2° |
| C3 | C2 | C1 | H1 | 61.8° | 60.9° |
| C3 | C2 | C1 | H2 | 178.2° | 59.1° |
| C3 | C2 | C1 | H3 | 58.2° | 179.1° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 119.9° | 120.0° |
| C3 | C2 | C4 | H7 | 172.2° | 170.5° |
| C3 | C2 | C4 | H8 | 53.2° | 49.2° |
| C2 | C4 | C5 | H7 | 120.5° | 119.2° |
| C2 | C4 | C5 | H8 | 120.5° | 118.8° |
| C2 | C4 | C5 | C6 | 33.9° | 29.6° |
| C2 | C4 | C5 | C11 | 146.1° | 150.6° |
| C4 | C2 | C1 | H1 | 60.9° | 179.0° |
| C4 | C2 | C1 | H2 | 59.1° | 59.0° |
| C4 | C2 | C1 | H3 | 179.2° | 61.0° |
| C4 | C2 | C3 | H4 | 60.2° | 177.3° |
| C4 | C2 | C3 | H5 | 59.8° | 62.8° |
| C4 | C2 | C3 | H6 | 179.8° | 57.2° |
| C2 | C4 | H7 | H8 | 118.5° | 120.9° |
| C13 | N2 | C10 | H21 | 180.0° | 179.9° |
| N2 | C13 | O3 | C14 | 171.4° | 180.0° |
| N2 | C13 | C14 | C16 | 177.3° | 180.0° |
| N2 | C13 | C14 | N3 | 0.3° | 0.0° |
| C13 | N2 | C10 | S1 | 1.9° | 0.1° |
| C13 | N2 | C10 | C11 | 178.5° | 179.9° |
| C10 | N2 | C13 | O3 | 6.8° | 0.1° |
| N2 | C10 | C11 | C5 | 178.7° | 179.9° |
| N2 | C10 | S1 | C6 | 179.4° | 179.8° |
| C10 | N2 | C13 | C14 | 178.6° | 180.0° |
| N2 | C10 | S1 | C11 | 179.7° | 179.9° |
| N2 | C10 | C11 | C12 | 0.3° | 0.2° |
| O3 | C13 | C14 | C16 | 5.0° | 0.0° |
| O3 | C13 | C14 | N3 | 172.6° | 180.0° |
| O3 | C13 | N2 | H21 | 173.3° | 180.0° |
| C4 | C5 | C6 | C11 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.3° | 0.5° |
| C4 | C5 | C6 | S1 | 178.9° | 179.7° |
| C4 | C5 | C11 | C10 | 178.6° | 179.7° |
| C4 | C5 | C11 | C12 | 0.4° | 0.4° |
| C5 | C4 | H7 | H8 | 118.5° | 122.2° |
| C5 | C6 | C7 | S1 | 178.3° | 179.8° |
| C5 | C6 | C7 | C8 | 130.8° | 130.3° |
| C5 | C6 | C7 | C9 | 109.8° | 111.8° |
| C5 | C6 | S1 | C10 | 0.5° | 0.3° |
| C6 | C5 | C11 | C10 | 1.5° | 0.5° |
| C6 | C5 | C11 | C12 | 179.7° | 179.5° |
| C6 | C5 | C4 | H7 | 86.6° | 89.6° |
| C6 | C5 | C4 | H8 | 154.4° | 148.4° |
| C11 | C5 | C6 | C7 | 179.7° | 179.4° |
| C11 | C5 | C6 | S1 | 1.1° | 0.5° |
| C5 | C11 | C10 | S1 | 1.0° | 0.2° |
| C5 | C11 | C10 | C12 | 178.4° | 180.0° |
| C5 | C11 | C12 | O2 | 164.8° | 90.0° |
| C5 | C11 | C12 | N1 | 19.7° | 90.0° |
| C11 | C5 | C4 | H7 | 93.4° | 90.3° |
| C11 | C5 | C4 | H8 | 25.6° | 31.8° |
| C6 | C7 | C8 | C9 | 121.4° | 118.1° |
| C7 | C6 | S1 | C10 | 179.0° | 179.5° |
| C6 | C7 | C8 | H10 | 57.4° | 177.7° |
| C6 | C7 | C8 | H11 | 62.6° | 57.7° |
| C6 | C7 | C8 | H12 | 177.4° | 62.3° |
| C6 | C7 | C9 | H16 | 53.1° | 60.8° |
| C6 | C7 | C9 | H17 | 173.0° | 59.2° |
| C6 | C7 | C9 | H18 | 67.0° | 179.2° |
| S1 | C6 | C7 | C8 | 47.6° | 49.8° |
| S1 | C6 | C7 | C9 | 71.8° | 68.0° |
| C6 | S1 | C10 | C11 | 0.3° | 0.0° |
| C7 | C8 | H10 | H11 | 120.0° | 120.1° |
| C7 | C8 | H10 | H12 | 120.0° | 120.0° |
| C7 | C8 | H11 | H12 | 120.0° | 120.0° |
| C8 | C7 | C9 | H16 | 66.3° | 179.5° |
| C8 | C7 | C9 | H17 | 53.7° | 59.5° |
| C8 | C7 | C9 | H18 | 173.7° | 60.5° |
| C9 | C7 | C8 | H10 | 64.0° | 59.6° |
| C9 | C7 | C8 | H11 | 176.0° | 60.4° |
| C9 | C7 | C8 | H12 | 56.0° | 179.6° |
| C7 | C9 | H16 | H17 | 120.0° | 120.1° |
| C7 | C9 | H16 | H18 | 120.0° | 120.0° |
| C7 | C9 | H17 | H18 | 120.0° | 120.0° |
| C15 | C16 | C14 | H13 | 180.0° | 179.7° |
| C16 | C15 | N4 | H14 | 180.0° | 180.0° |
| C16 | C15 | N4 | N3 | 0.0° | 0.0° |
| C15 | C16 | C14 | N3 | 0.9° | 0.0° |
| C15 | C16 | C14 | C13 | 178.9° | 180.0° |
| C16 | C15 | N4 | H15 | 180.0° | 180.0° |
| C14 | C16 | C15 | N4 | 0.6° | 0.0° |
| C16 | C14 | N3 | N4 | 1.0° | 0.0° |
| C16 | C14 | N3 | C13 | 178.0° | 180.0° |
| C14 | C16 | C15 | H14 | 179.5° | 180.0° |
| C15 | N4 | N3 | H15 | 180.0° | 180.0° |
| C15 | N4 | N3 | C14 | 0.6° | 0.0° |
| N4 | C15 | C16 | H13 | 179.5° | 179.7° |
| N4 | N3 | C14 | C13 | 178.9° | 180.0° |
| N3 | N4 | C15 | H14 | 179.9° | 180.0° |
| N3 | C14 | C16 | H13 | 179.1° | 179.7° |
| C14 | N3 | N4 | H15 | 179.4° | 180.0° |
| C13 | C14 | C16 | H13 | 1.2° | 0.3° |
| C14 | C13 | N2 | H21 | 1.5° | 0.1° |
| S1 | C10 | C11 | C12 | 179.5° | 179.7° |
| S1 | C10 | N2 | H21 | 178.1° | 180.0° |
| C10 | C11 | C12 | O2 | 13.3° | 90.1° |
| C10 | C11 | C12 | N1 | 162.2° | 89.9° |
| C11 | C10 | N2 | H21 | 1.6° | 0.2° |
| C11 | C12 | O2 | N1 | 175.6° | 180.0° |
| C11 | C12 | N1 | H19 | 175.5° | 0.0° |
| C11 | C12 | N1 | H20 | 4.6° | 180.0° |
| O2 | C12 | N1 | H19 | 0.0° | 180.0° |
| O2 | C12 | N1 | H20 | 180.0° | 0.0° |
| C12 | N1 | H19 | H20 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | H5 | H6 | 120.0° | 120.1° |
| H10 | C8 | H11 | H12 | 120.0° | 119.9° |
| H13 | C16 | C15 | H14 | 0.5° | 0.3° |
| H14 | C15 | N4 | H15 | 0.0° | 0.0° |
| H16 | C9 | H17 | H18 | 120.0° | 120.0° |
