LD0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C25 | doub | 1.21Å | 1.29Å | |
| C25 | O27 | sing | 1.34Å | 1.28Å | |
| C25 | C19 | sing | 1.51Å | 1.60Å | |
| S24 | C23 | sing | 1.81Å | 1.80Å | |
| C19 | C20 | sing | 1.53Å | 1.72Å | |
| C19 | N18 | sing | 1.46Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.36Å | |
| C20 | C23 | sing | 1.53Å | 1.51Å | |
| S22 | C21 | sing | 1.82Å | 1.72Å | |
| S22 | C17 | sing | 1.82Å | 1.48Å | |
| N18 | C17 | sing | 1.47Å | 1.63Å | |
| C17 | C14 | sing | 1.53Å | 1.55Å | |
| N10 | C08 | sing | 1.39Å | 1.46Å | |
| C08 | S07 | sing | 1.76Å | 1.69Å | Aromatic |
| C08 | N09 | doub | 1.30Å | 1.33Å | Aromatic |
| C14 | N13 | sing | 1.46Å | 1.48Å | |
| C14 | C15 | sing | 1.51Å | 1.57Å | |
| S07 | C06 | sing | 1.76Å | 1.69Å | Aromatic |
| N09 | C05 | sing | 1.33Å | 1.37Å | Aromatic |
| N13 | C11 | sing | 1.35Å | 1.48Å | |
| O16 | C15 | doub | 1.21Å | 1.21Å | |
| C06 | C05 | doub | 1.35Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.57Å | |
| C11 | C04 | sing | 1.48Å | 1.55Å | |
| C11 | O12 | doub | 1.21Å | 1.17Å | |
| C04 | N03 | doub | 1.30Å | 1.25Å | |
| N03 | O02 | sing | 1.42Å | 1.41Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| N13 | H16 | sing | 0.97Å | 1.00Å | |
| N18 | H17 | sing | 1.01Å | 1.00Å | |
| O27 | H19 | sing | 0.97Å | 0.95Å | |
| S24 | H20 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C25 | O27 | 119.3° | 120.0° |
| O26 | C25 | C19 | 120.1° | 120.0° |
| O27 | C25 | C19 | 120.5° | 120.0° |
| C25 | O27 | H19 | 109.5° | 117.0° |
| C25 | C19 | C20 | 119.5° | 109.2° |
| C25 | C19 | N18 | 122.5° | 109.2° |
| C25 | C19 | H11 | 93.1° | 109.1° |
| S24 | C23 | C20 | 106.3° | 109.5° |
| S24 | C23 | H12 | 110.3° | 109.5° |
| S24 | C23 | H13 | 110.3° | 109.4° |
| C23 | S24 | H20 | 102.0° | 103.0° |
| C20 | C19 | N18 | 117.2° | 110.8° |
| C19 | C20 | C21 | 116.4° | 109.7° |
| C19 | C20 | C23 | 117.6° | 109.4° |
| C19 | C20 | H3 | 98.5° | 109.5° |
| C20 | C19 | H11 | 92.9° | 109.2° |
| C19 | N18 | C17 | 110.3° | 111.6° |
| N18 | C19 | H11 | 93.2° | 109.3° |
| C19 | N18 | H17 | 109.3° | 111.0° |
| C21 | C20 | C23 | 117.5° | 109.4° |
| C20 | C21 | S22 | 107.6° | 108.5° |
| C21 | C20 | H3 | 100.9° | 109.4° |
| C20 | C21 | H4 | 110.0° | 109.6° |
| C20 | C21 | H5 | 109.9° | 109.5° |
| C23 | C20 | H3 | 99.8° | 109.4° |
| C20 | C23 | H12 | 110.2° | 109.5° |
| C20 | C23 | H13 | 110.3° | 109.4° |
| C21 | S22 | C17 | 111.7° | 102.0° |
| S22 | C21 | H4 | 109.9° | 109.6° |
| S22 | C21 | H5 | 110.0° | 109.9° |
| S22 | C17 | N18 | 107.8° | 108.8° |
| S22 | C17 | C14 | 102.5° | 109.6° |
| S22 | C17 | H2 | 112.1° | 109.6° |
| N18 | C17 | C14 | 113.3° | 109.6° |
| N18 | C17 | H2 | 109.9° | 109.6° |
| C17 | N18 | H17 | 109.2° | 111.0° |
| C17 | C14 | N13 | 102.4° | 109.5° |
| C17 | C14 | C15 | 113.1° | 109.5° |
| C14 | C17 | H2 | 111.0° | 109.6° |
| C17 | C14 | H10 | 109.3° | 109.4° |
| N10 | C08 | S07 | 126.6° | 125.2° |
| N10 | C08 | N09 | 126.7° | 125.2° |
| C08 | N10 | H14 | 109.5° | 120.0° |
| C08 | N10 | H15 | 109.4° | 120.0° |
| S07 | C08 | N09 | 106.7° | 109.6° |
| C08 | S07 | C06 | 97.3° | 90.1° |
| C08 | N09 | C05 | 116.8° | 116.8° |
| N13 | C14 | C15 | 112.6° | 109.5° |
| C14 | N13 | C11 | 125.9° | 120.0° |
| N13 | C14 | H10 | 110.3° | 109.5° |
| C14 | N13 | H16 | 117.0° | 120.0° |
| C14 | C15 | O16 | 119.8° | 120.0° |
| C14 | C15 | H1 | 120.1° | 120.0° |
| C15 | C14 | H10 | 109.1° | 109.4° |
| S07 | C06 | C05 | 105.3° | 108.3° |
| S07 | C06 | H9 | 127.4° | 125.8° |
| N09 | C05 | C06 | 113.9° | 115.2° |
| N09 | C05 | C04 | 122.7° | 122.4° |
| N13 | C11 | C04 | 113.5° | 120.0° |
| N13 | C11 | O12 | 123.2° | 120.0° |
| C11 | N13 | H16 | 117.1° | 120.0° |
| O16 | C15 | H1 | 120.1° | 120.0° |
| C06 | C05 | C04 | 123.4° | 122.5° |
| C05 | C06 | H9 | 127.4° | 125.9° |
| C05 | C04 | C11 | 117.8° | 120.0° |
| C05 | C04 | N03 | 122.4° | 120.0° |
| C04 | C11 | O12 | 123.3° | 120.0° |
| C11 | C04 | N03 | 119.8° | 120.0° |
| C04 | N03 | O02 | 119.2° | 120.0° |
| N03 | O02 | C01 | 109.0° | 114.0° |
| O02 | C01 | H6 | 109.5° | 109.4° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.6° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H14 | N10 | H15 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C25 | O27 | C19 | 179.1° | 179.9° |
| O26 | C25 | C19 | C20 | 52.6° | 100.1° |
| O26 | C25 | C19 | N18 | 138.3° | 21.2° |
| O26 | C25 | C19 | H11 | 42.4° | 140.7° |
| O26 | C25 | O27 | H19 | 0.0° | 0.0° |
| O27 | C25 | C19 | C20 | 126.5° | 80.0° |
| O27 | C25 | C19 | N18 | 42.6° | 158.7° |
| O27 | C25 | C19 | H11 | 138.4° | 39.3° |
| C25 | C19 | C20 | N18 | 169.7° | 120.3° |
| C25 | C19 | C20 | H11 | 95.2° | 119.2° |
| C25 | C19 | N18 | H11 | 95.7° | 119.3° |
| C25 | C19 | C20 | C21 | 149.8° | 169.6° |
| C25 | C19 | C20 | C23 | 62.8° | 70.5° |
| C25 | C19 | N18 | C17 | 156.5° | 167.1° |
| C25 | C19 | C20 | H3 | 43.1° | 49.4° |
| C25 | C19 | N18 | H17 | 36.4° | 42.7° |
| C19 | C25 | O27 | H19 | 179.1° | 180.0° |
| S24 | C23 | C20 | C19 | 64.6° | 174.8° |
| S24 | C23 | C20 | C21 | 148.4° | 65.0° |
| S24 | C23 | C20 | H12 | 119.5° | 120.0° |
| S24 | C23 | C20 | H13 | 119.5° | 120.0° |
| S24 | C23 | C20 | H3 | 40.5° | 54.8° |
| S24 | C23 | H12 | H13 | 121.5° | 120.0° |
| C20 | C19 | N18 | H11 | 94.9° | 120.4° |
| C19 | C20 | C21 | C23 | 147.4° | 120.0° |
| C19 | C20 | C21 | H3 | 105.3° | 120.2° |
| C19 | C20 | C23 | H3 | 105.1° | 120.0° |
| C19 | C20 | C21 | S22 | 7.0° | 60.9° |
| C20 | C19 | N18 | C17 | 34.1° | 72.5° |
| C19 | C20 | C21 | H4 | 112.7° | 179.4° |
| C19 | C20 | C21 | H5 | 126.7° | 59.0° |
| C19 | C20 | C23 | H12 | 54.9° | 65.2° |
| C19 | C20 | C23 | H13 | 175.9° | 54.8° |
| C20 | C19 | N18 | H17 | 154.3° | 163.0° |
| N18 | C19 | C20 | C21 | 40.5° | 70.1° |
| N18 | C19 | C20 | C23 | 106.9° | 49.9° |
| C19 | N18 | C17 | S22 | 18.0° | 64.3° |
| C19 | N18 | C17 | H17 | 120.1° | 124.4° |
| C19 | N18 | C17 | C14 | 94.7° | 175.8° |
| C19 | N18 | C17 | H2 | 140.5° | 55.5° |
| N18 | C19 | C20 | H3 | 147.2° | 169.8° |
| C21 | C20 | C23 | H3 | 107.9° | 119.9° |
| C20 | C21 | S22 | H4 | 119.7° | 119.7° |
| C20 | C21 | S22 | H5 | 119.7° | 119.8° |
| C20 | C21 | S22 | C17 | 64.2° | 51.2° |
| C20 | C21 | H4 | H5 | 120.9° | 120.3° |
| C21 | C20 | C19 | H11 | 54.6° | 50.4° |
| C21 | C20 | C23 | H12 | 92.1° | 55.0° |
| C21 | C20 | C23 | H13 | 28.9° | 175.0° |
| C23 | C20 | C21 | S22 | 154.4° | 59.1° |
| C23 | C20 | C21 | H4 | 34.7° | 60.6° |
| C23 | C20 | C21 | H5 | 85.9° | 179.1° |
| C23 | C20 | C19 | H11 | 158.0° | 170.4° |
| C20 | C23 | H12 | H13 | 121.5° | 120.0° |
| C20 | C23 | S24 | H20 | 180.0° | 180.0° |
| C21 | S22 | C17 | N18 | 69.1° | 52.1° |
| C21 | S22 | C17 | C14 | 50.6° | 172.0° |
| C21 | S22 | C17 | H2 | 169.7° | 67.7° |
| S22 | C21 | C20 | H3 | 98.3° | 178.9° |
| S22 | C21 | H4 | H5 | 120.9° | 120.7° |
| S22 | C17 | N18 | C14 | 112.7° | 119.9° |
| S22 | C17 | N18 | H2 | 122.5° | 119.8° |
| S22 | C17 | C14 | H2 | 119.9° | 120.3° |
| S22 | C17 | C14 | N13 | 149.1° | 60.3° |
| S22 | C17 | C14 | C15 | 89.5° | 59.7° |
| C17 | S22 | C21 | H4 | 55.5° | 170.9° |
| C17 | S22 | C21 | H5 | 176.1° | 68.5° |
| S22 | C17 | C14 | H10 | 32.2° | 179.7° |
| S22 | C17 | N18 | H17 | 102.1° | 171.3° |
| N18 | C17 | C14 | H2 | 124.2° | 120.3° |
| N18 | C17 | C14 | N13 | 33.2° | 179.7° |
| N18 | C17 | C14 | C15 | 154.6° | 59.7° |
| N18 | C17 | C14 | H10 | 83.7° | 60.3° |
| C17 | N18 | C19 | H11 | 60.7° | 47.8° |
| C17 | C14 | N13 | C15 | 121.7° | 120.0° |
| C17 | C14 | N13 | H10 | 116.2° | 120.0° |
| C17 | C14 | C15 | H10 | 121.8° | 119.9° |
| C17 | C14 | N13 | C11 | 138.2° | 155.0° |
| C17 | C14 | C15 | O16 | 31.4° | 120.3° |
| C17 | C14 | C15 | H1 | 148.6° | 60.0° |
| C17 | C14 | N13 | H16 | 41.8° | 25.0° |
| C14 | C17 | N18 | H17 | 145.1° | 51.4° |
| N10 | C08 | S07 | N09 | 179.9° | 180.0° |
| N10 | C08 | S07 | C06 | 180.0° | 180.0° |
| N10 | C08 | N09 | C05 | 179.7° | 179.8° |
| C08 | N10 | H14 | H15 | 120.0° | 180.0° |
| S07 | C08 | N09 | C05 | 0.1° | 0.2° |
| C08 | S07 | C06 | C05 | 0.3° | 0.1° |
| C08 | S07 | C06 | H9 | 179.7° | 179.9° |
| S07 | C08 | N10 | H14 | 0.0° | 0.0° |
| S07 | C08 | N10 | H15 | 120.0° | 180.0° |
| N09 | C08 | S07 | C06 | 0.1° | 0.0° |
| C08 | N09 | C05 | C06 | 0.4° | 0.3° |
| C08 | N09 | C05 | C04 | 179.4° | 180.0° |
| N09 | C08 | N10 | H14 | 179.8° | 180.0° |
| N09 | C08 | N10 | H15 | 60.1° | 0.0° |
| N13 | C14 | C15 | H10 | 122.8° | 120.0° |
| C14 | N13 | C11 | H16 | 180.0° | 179.9° |
| N13 | C14 | C15 | O16 | 84.1° | 0.2° |
| C14 | N13 | C11 | C04 | 179.4° | 175.1° |
| C14 | N13 | C11 | O12 | 0.5° | 5.0° |
| N13 | C14 | C15 | H1 | 95.9° | 180.0° |
| N13 | C14 | C17 | H2 | 91.0° | 60.0° |
| C15 | C14 | N13 | C11 | 16.5° | 85.0° |
| C14 | C15 | O16 | H1 | 180.0° | 179.8° |
| C15 | C14 | C17 | H2 | 30.4° | 180.0° |
| C15 | C14 | N13 | H16 | 163.5° | 95.0° |
| S07 | C06 | C05 | N09 | 0.4° | 0.2° |
| S07 | C06 | C05 | H9 | 180.0° | 180.0° |
| S07 | C06 | C05 | C04 | 179.4° | 180.0° |
| N09 | C05 | C06 | C04 | 179.1° | 179.7° |
| N09 | C05 | C04 | C11 | 21.1° | 5.4° |
| N09 | C05 | C04 | N03 | 160.0° | 174.6° |
| N09 | C05 | C06 | H9 | 179.6° | 179.8° |
| N13 | C11 | C04 | C05 | 17.3° | 5.9° |
| N13 | C11 | C04 | O12 | 179.9° | 179.9° |
| N13 | C11 | C04 | N03 | 161.6° | 174.1° |
| C11 | N13 | C14 | H10 | 105.6° | 35.0° |
| O16 | C15 | C14 | H10 | 153.2° | 119.8° |
| C06 | C05 | C04 | C11 | 157.8° | 174.3° |
| C06 | C05 | C04 | N03 | 21.0° | 5.7° |
| C05 | C04 | C11 | N03 | 178.9° | 180.0° |
| C05 | C04 | C11 | O12 | 162.8° | 174.0° |
| C05 | C04 | N03 | O02 | 179.4° | 174.9° |
| C04 | C05 | C06 | H9 | 0.6° | 0.0° |
| C11 | C04 | N03 | O02 | 0.6° | 5.1° |
| C04 | C11 | N13 | H16 | 0.6° | 4.9° |
| O12 | C11 | C04 | N03 | 18.3° | 6.0° |
| O12 | C11 | N13 | H16 | 179.5° | 175.1° |
| C04 | N03 | O02 | C01 | 137.8° | 180.0° |
| N03 | O02 | C01 | H6 | 180.0° | 60.1° |
| N03 | O02 | C01 | H7 | 60.0° | 60.0° |
| N03 | O02 | C01 | H8 | 60.0° | 180.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H8 | 120.0° | 119.9° |
| O02 | C01 | H7 | H8 | 120.0° | 119.9° |
| H1 | C15 | C14 | H10 | 26.8° | 60.0° |
| H2 | C17 | C14 | H10 | 152.1° | 60.0° |
| H2 | C17 | N18 | H17 | 20.4° | 68.9° |
| H3 | C20 | C21 | H4 | 142.0° | 59.2° |
| H3 | C20 | C21 | H5 | 21.4° | 61.1° |
| H3 | C20 | C19 | H11 | 52.1° | 69.7° |
| H3 | C20 | C23 | H12 | 160.0° | 174.8° |
| H3 | C20 | C23 | H13 | 79.0° | 65.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H10 | C14 | N13 | H16 | 74.4° | 145.0° |
| H11 | C19 | N18 | H17 | 59.4° | 76.6° |
| H12 | C23 | S24 | H20 | 60.5° | 60.0° |
| H13 | C23 | S24 | H20 | 60.5° | 60.1° |
