RGZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C16 | sing | 1.47Å | 1.47Å | |
| N16 | C15 | sing | 1.47Å | 1.47Å | |
| N16 | C17 | sing | 1.39Å | 134.89Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | O13 | sing | 1.43Å | 1.47Å | |
| O13 | C10 | sing | 1.36Å | 1.37Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | S1 | sing | 1.82Å | 1.81Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| S1 | C2 | sing | 1.77Å | 1.73Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.33Å | 1.33Å | |
| N3 | C4 | sing | 1.32Å | 1.34Å | |
| C4 | O4 | doub | 1.21Å | 1.23Å | |
| C21 | C20 | sing | 1.39Å | 0.00Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 0.00Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 0.00Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 0.00Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 0.00Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 0.00Å | Aromatic |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 0.00Å | |
| C22 | H22 | sing | 1.08Å | 0.00Å | |
| C19 | H19 | sing | 1.08Å | 0.00Å | |
| C20 | H20 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N16 | C15 | 126.0° | 120.0° |
| C16 | N16 | C17 | 97.1° | 120.0° |
| N16 | C16 | H161 | 109.5° | 109.5° |
| N16 | C16 | H162 | 109.4° | 109.4° |
| N16 | C16 | H163 | 109.5° | 109.5° |
| C15 | N16 | C17 | 29.7° | 120.0° |
| N16 | C15 | C14 | 112.6° | 109.5° |
| N16 | C15 | H151 | 108.4° | 109.5° |
| N16 | C15 | H152 | 108.4° | 109.5° |
| N16 | C17 | N18 | 90.0° | 119.7° |
| N16 | C17 | C22 | 90.0° | 119.7° |
| C15 | C14 | O13 | 114.9° | 109.5° |
| C14 | C15 | H151 | 108.4° | 109.4° |
| C14 | C15 | H152 | 108.4° | 109.5° |
| C15 | C14 | H141 | 107.7° | 109.5° |
| C15 | C14 | H142 | 107.7° | 109.4° |
| C14 | O13 | C10 | 115.5° | 117.0° |
| O13 | C14 | H141 | 107.7° | 109.5° |
| O13 | C14 | H142 | 107.7° | 109.4° |
| O13 | C10 | C9 | 118.4° | 120.1° |
| O13 | C10 | C11 | 121.9° | 120.0° |
| C9 | C10 | C11 | 119.7° | 119.9° |
| C10 | C9 | C8 | 120.4° | 120.0° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C7 | C12 | 120.0° | 120.1° |
| C8 | C7 | C6 | 118.9° | 119.9° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C11 | C12 | C7 | 119.9° | 120.1° |
| C12 | C11 | H11 | 120.0° | 120.1° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C12 | C7 | C6 | 121.1° | 120.0° |
| C7 | C12 | H12 | 120.0° | 120.0° |
| C7 | C6 | C5 | 110.1° | 109.5° |
| C7 | C6 | H61C | 109.2° | 109.4° |
| C7 | C6 | H62C | 109.2° | 109.5° |
| C6 | C5 | S1 | 106.4° | 110.7° |
| C6 | C5 | C4 | 111.2° | 110.7° |
| C5 | C6 | H61C | 109.3° | 109.4° |
| C5 | C6 | H62C | 109.3° | 109.5° |
| C6 | C5 | H5 | 109.4° | 110.6° |
| S1 | C5 | C4 | 106.4° | 103.0° |
| C5 | S1 | C2 | 88.9° | 94.2° |
| S1 | C5 | H5 | 114.0° | 110.7° |
| C5 | C4 | N3 | 113.1° | 113.8° |
| C5 | C4 | O4 | 123.7° | 123.1° |
| C4 | C5 | H5 | 109.5° | 110.8° |
| S1 | C2 | O2 | 121.5° | 126.1° |
| S1 | C2 | N3 | 117.1° | 107.7° |
| O2 | C2 | N3 | 121.3° | 126.2° |
| C2 | N3 | C4 | 113.1° | 121.2° |
| C2 | N3 | H3 | 123.4° | 119.4° |
| N3 | C4 | O4 | 123.2° | 123.1° |
| C4 | N3 | H3 | 123.5° | 119.4° |
| C20 | C21 | C22 | 90.0° | 118.5° |
| C21 | C20 | C19 | 90.0° | 119.4° |
| C20 | C21 | H21 | 90.0° | 120.8° |
| C21 | C20 | H20 | 90.0° | 120.4° |
| C21 | C22 | C17 | 90.0° | 119.1° |
| C22 | C21 | H21 | 90.0° | 120.7° |
| C21 | C22 | H22 | 90.0° | 120.5° |
| C20 | C19 | N18 | 90.0° | 120.8° |
| C20 | C19 | H19 | 90.0° | 119.6° |
| C19 | C20 | H20 | 90.0° | 120.3° |
| C19 | N18 | C17 | 90.0° | 121.6° |
| N18 | C19 | H19 | 90.0° | 119.6° |
| N18 | C17 | C22 | 90.0° | 120.6° |
| C17 | C22 | H22 | 90.0° | 120.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H151 | C15 | H152 | 110.5° | 109.5° |
| H141 | C14 | H142 | 111.2° | 109.5° |
| H61C | C6 | H62C | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N16 | C15 | C17 | 14.5° | 179.8° |
| C16 | N16 | C15 | C14 | 65.9° | 90.1° |
| C16 | N16 | C17 | N18 | 90.0° | 175.0° |
| C16 | N16 | C17 | C22 | 90.0° | 5.0° |
| N16 | C16 | H161 | H162 | 120.0° | 120.0° |
| N16 | C16 | H161 | H163 | 120.0° | 120.0° |
| N16 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | N16 | C15 | H151 | 54.1° | 150.0° |
| C16 | N16 | C15 | H152 | 174.1° | 29.9° |
| N16 | C15 | C14 | H151 | 120.0° | 120.0° |
| N16 | C15 | C14 | H152 | 120.0° | 120.1° |
| N16 | C15 | C14 | O13 | 26.8° | 64.9° |
| C15 | N16 | C17 | N18 | 90.0° | 4.7° |
| C15 | N16 | C17 | C22 | 90.0° | 175.2° |
| C15 | N16 | C16 | H161 | 180.0° | 89.9° |
| C15 | N16 | C16 | H162 | 60.0° | 150.0° |
| C15 | N16 | C16 | H163 | 60.0° | 30.1° |
| N16 | C15 | H151 | H152 | 118.7° | 120.1° |
| N16 | C15 | C14 | H141 | 146.7° | 175.0° |
| N16 | C15 | C14 | H142 | 93.3° | 55.0° |
| C17 | N16 | C15 | C14 | 80.4° | 89.7° |
| N16 | C17 | C22 | C21 | 90.0° | 179.9° |
| N16 | C17 | N18 | C19 | 90.0° | 180.0° |
| N16 | C17 | N18 | C22 | 90.0° | 180.0° |
| C17 | N16 | C16 | H161 | 172.8° | 90.3° |
| C17 | N16 | C16 | H162 | 52.8° | 29.7° |
| C17 | N16 | C16 | H163 | 67.2° | 149.7° |
| C17 | N16 | C15 | H151 | 39.6° | 30.2° |
| C17 | N16 | C15 | H152 | 159.6° | 150.3° |
| N16 | C17 | C22 | H22 | 90.0° | 0.0° |
| C15 | C14 | O13 | H141 | 120.0° | 120.1° |
| C15 | C14 | O13 | H142 | 120.0° | 119.9° |
| C15 | C14 | O13 | C10 | 176.4° | 180.0° |
| C14 | C15 | H151 | H152 | 118.7° | 119.9° |
| C15 | C14 | H141 | H142 | 117.7° | 120.0° |
| C14 | O13 | C10 | C9 | 144.3° | 180.0° |
| C14 | O13 | C10 | C11 | 36.8° | 0.2° |
| O13 | C14 | C15 | H151 | 93.3° | 55.0° |
| O13 | C14 | C15 | H152 | 146.7° | 175.0° |
| O13 | C14 | H141 | H142 | 117.8° | 120.0° |
| O13 | C10 | C9 | C11 | 178.9° | 179.8° |
| O13 | C10 | C9 | C8 | 179.4° | 180.0° |
| O13 | C10 | C11 | C12 | 179.4° | 180.0° |
| C10 | O13 | C14 | H141 | 63.6° | 59.9° |
| C10 | O13 | C14 | H142 | 56.4° | 60.1° |
| O13 | C10 | C9 | H9 | 0.6° | 0.0° |
| O13 | C10 | C11 | H11 | 0.6° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C9 | C10 | C11 | H11 | 179.5° | 179.7° |
| C10 | C9 | C8 | H8 | 179.6° | 180.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.2° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.0° |
| C11 | C10 | C9 | H9 | 179.6° | 179.7° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 0.4° | 0.3° |
| C9 | C8 | C7 | C6 | 179.2° | 179.9° |
| C8 | C7 | C12 | C11 | 0.4° | 0.3° |
| C8 | C7 | C12 | C6 | 178.8° | 179.8° |
| C8 | C7 | C6 | C5 | 82.8° | 90.1° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C8 | C7 | C12 | H12 | 179.5° | 179.7° |
| C8 | C7 | C6 | H61C | 157.2° | 150.0° |
| C8 | C7 | C6 | H62C | 37.2° | 30.0° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C11 | C12 | C7 | C6 | 179.2° | 179.9° |
| C12 | C7 | C6 | C5 | 98.4° | 89.7° |
| C7 | C12 | C11 | H11 | 179.5° | 180.0° |
| C12 | C7 | C8 | H8 | 179.6° | 179.8° |
| C12 | C7 | C6 | H61C | 21.6° | 30.2° |
| C12 | C7 | C6 | H62C | 141.6° | 150.2° |
| C7 | C6 | C5 | H61C | 120.0° | 119.9° |
| C7 | C6 | C5 | H62C | 120.0° | 120.0° |
| C7 | C6 | C5 | S1 | 78.8° | 66.4° |
| C7 | C6 | C5 | C4 | 165.7° | 180.0° |
| C6 | C7 | C8 | H8 | 0.8° | 0.0° |
| C6 | C7 | C12 | H12 | 0.8° | 0.1° |
| C7 | C6 | H61C | H62C | 119.7° | 120.0° |
| C7 | C6 | C5 | H5 | 44.7° | 56.7° |
| C6 | C5 | S1 | C4 | 118.7° | 118.4° |
| C6 | C5 | S1 | H5 | 120.6° | 123.1° |
| C6 | C5 | C4 | H5 | 121.0° | 123.1° |
| C6 | C5 | S1 | C2 | 118.1° | 118.4° |
| C6 | C5 | C4 | N3 | 122.0° | 118.4° |
| C6 | C5 | C4 | O4 | 59.8° | 61.5° |
| C5 | C6 | H61C | H62C | 119.8° | 120.0° |
| S1 | C5 | C4 | H5 | 123.6° | 118.4° |
| C5 | S1 | C2 | O2 | 172.1° | 179.9° |
| C5 | S1 | C2 | N3 | 7.8° | 0.0° |
| S1 | C5 | C4 | N3 | 6.5° | 0.0° |
| S1 | C5 | C4 | O4 | 175.3° | 180.0° |
| S1 | C5 | C6 | H61C | 41.2° | 53.5° |
| S1 | C5 | C6 | H62C | 161.2° | 173.6° |
| C4 | C5 | S1 | C2 | 0.5° | 0.0° |
| C5 | C4 | N3 | C2 | 12.5° | 0.0° |
| C5 | C4 | N3 | O4 | 178.2° | 180.0° |
| C4 | C5 | C6 | H61C | 74.3° | 60.1° |
| C4 | C5 | C6 | H62C | 45.7° | 59.9° |
| C5 | C4 | N3 | H3 | 167.5° | 180.0° |
| S1 | C2 | O2 | N3 | 179.9° | 179.9° |
| S1 | C2 | N3 | C4 | 13.5° | 0.0° |
| C2 | S1 | C5 | H5 | 121.2° | 118.5° |
| S1 | C2 | N3 | H3 | 166.5° | 180.0° |
| O2 | C2 | N3 | C4 | 166.4° | 179.9° |
| O2 | C2 | N3 | H3 | 13.7° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 169.3° | 180.0° |
| N3 | C4 | C5 | H5 | 117.1° | 118.4° |
| O4 | C4 | C5 | H5 | 61.1° | 61.6° |
| O4 | C4 | N3 | H3 | 10.7° | 0.0° |
| C20 | C21 | C22 | H21 | 90.0° | 179.6° |
| C21 | C20 | C19 | H20 | 90.0° | 180.0° |
| C21 | C20 | C19 | N18 | 90.0° | 0.0° |
| C20 | C21 | C22 | C17 | 90.0° | 0.1° |
| C20 | C21 | C22 | H22 | 90.0° | 180.0° |
| C21 | C20 | C19 | H19 | 90.0° | 179.9° |
| C22 | C21 | C20 | C19 | 90.0° | 0.0° |
| C21 | C22 | C17 | N18 | 90.0° | 0.1° |
| C21 | C22 | C17 | H22 | 90.0° | 179.9° |
| C22 | C21 | C20 | H20 | 90.0° | 180.0° |
| C20 | C19 | N18 | H19 | 90.0° | 179.9° |
| C20 | C19 | N18 | C17 | 90.0° | 0.0° |
| C19 | C20 | C21 | H21 | 90.0° | 179.6° |
| C19 | N18 | C17 | C22 | 90.0° | 0.0° |
| N18 | C19 | C20 | H20 | 90.0° | 180.0° |
| N18 | C17 | C22 | H22 | 90.0° | 180.0° |
| C17 | N18 | C19 | H19 | 90.0° | 179.9° |
| C17 | C22 | C21 | H21 | 90.0° | 179.7° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H151 | C15 | C14 | H141 | 26.7° | 65.0° |
| H151 | C15 | C14 | H142 | 146.7° | 175.0° |
| H152 | C15 | C14 | H141 | 93.3° | 55.0° |
| H152 | C15 | C14 | H142 | 26.7° | 65.1° |
| H9 | C9 | C8 | H8 | 0.4° | 0.1° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| H61C | C6 | C5 | H5 | 164.7° | 176.6° |
| H62C | C6 | C5 | H5 | 75.3° | 63.3° |
| H21 | C21 | C22 | H22 | 90.0° | 0.4° |
| H21 | C21 | C20 | H20 | 90.0° | 0.4° |
| H19 | C19 | C20 | H20 | 90.0° | 0.0° |
