0ND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | N19 | sing | 1.28Å | 1.36Å | Aromatic |
| N18 | N17 | doub | 1.29Å | 1.37Å | Aromatic |
| N19 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N17 | N16 | sing | 1.41Å | 1.36Å | Aromatic |
| C15 | N16 | sing | 1.36Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.40Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | S08 | sing | 1.76Å | 1.77Å | |
| O09 | S08 | doub | 1.42Å | 1.43Å | |
| C21 | CL2 | sing | 1.74Å | 1.74Å | |
| S08 | O10 | doub | 1.42Å | 1.45Å | |
| S08 | N07 | sing | 1.66Å | 1.62Å | |
| C06 | N07 | sing | 1.47Å | 1.44Å | |
| C06 | B03 | sing | 1.57Å | 1.58Å | |
| B03 | O04 | sing | 1.42Å | 1.47Å | |
| B03 | O05 | sing | 1.42Å | 1.46Å | |
| O04 | H1 | sing | 0.97Å | 0.95Å | |
| O05 | H2 | sing | 0.97Å | 0.95Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| N07 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | N18 | N17 | 107.5° | 110.4° |
| N18 | N19 | C15 | 108.7° | 110.5° |
| N18 | N17 | N16 | 107.3° | 106.8° |
| N19 | C15 | N16 | 107.9° | 107.0° |
| N19 | C15 | C14 | 126.8° | 126.5° |
| N17 | N16 | C15 | 108.6° | 105.2° |
| N17 | N16 | H8 | 125.7° | 127.4° |
| N16 | C15 | C14 | 125.2° | 126.5° |
| C15 | N16 | H8 | 125.7° | 127.4° |
| C15 | C14 | C13 | 123.0° | 120.1° |
| C15 | C14 | C20 | 117.8° | 120.1° |
| C14 | C13 | C12 | 119.4° | 119.8° |
| C13 | C14 | C20 | 119.2° | 119.7° |
| C14 | C13 | H7 | 120.3° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.2° |
| C13 | C12 | H6 | 119.6° | 119.9° |
| C12 | C13 | H7 | 120.3° | 120.1° |
| C14 | C20 | C21 | 121.3° | 119.8° |
| C14 | C20 | H9 | 119.3° | 120.1° |
| C12 | C11 | C21 | 119.3° | 120.3° |
| C12 | C11 | S08 | 118.4° | 119.9° |
| C11 | C12 | H6 | 119.7° | 119.9° |
| C20 | C21 | C11 | 120.0° | 120.2° |
| C20 | C21 | CL2 | 118.4° | 119.9° |
| C21 | C20 | H9 | 119.4° | 120.1° |
| C21 | C11 | S08 | 122.2° | 119.9° |
| C11 | C21 | CL2 | 121.6° | 119.9° |
| C11 | S08 | O09 | 107.9° | 106.4° |
| C11 | S08 | O10 | 109.4° | 106.4° |
| C11 | S08 | N07 | 110.7° | 107.2° |
| O09 | S08 | O10 | 107.8° | 123.1° |
| O09 | S08 | N07 | 111.2° | 106.4° |
| O10 | S08 | N07 | 109.8° | 106.4° |
| S08 | N07 | C06 | 121.1° | 120.0° |
| S08 | N07 | H5 | 106.5° | 120.0° |
| N07 | C06 | B03 | 113.4° | 109.4° |
| N07 | C06 | H3 | 108.5° | 109.4° |
| N07 | C06 | H4 | 108.5° | 109.4° |
| C06 | N07 | H5 | 106.5° | 120.0° |
| C06 | B03 | O04 | 110.1° | 120.0° |
| C06 | B03 | O05 | 111.2° | 120.1° |
| B03 | C06 | H3 | 108.5° | 109.5° |
| B03 | C06 | H4 | 108.5° | 109.5° |
| O04 | B03 | O05 | 109.9° | 120.0° |
| B03 | O04 | H1 | 109.5° | 114.0° |
| B03 | O05 | H2 | 109.5° | 114.0° |
| H3 | C06 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | N18 | N17 | N16 | 0.2° | 0.3° |
| N18 | N19 | C15 | N16 | 2.2° | 0.4° |
| N18 | N19 | C15 | C14 | 178.2° | 179.8° |
| N17 | N18 | N19 | C15 | 1.2° | 0.4° |
| N18 | N17 | N16 | C15 | 1.6° | 0.0° |
| N18 | N17 | N16 | H8 | 178.4° | 180.0° |
| N19 | C15 | N16 | N17 | 2.3° | 0.2° |
| N19 | C15 | N16 | C14 | 176.1° | 179.8° |
| N19 | C15 | C14 | C13 | 11.8° | 0.3° |
| N19 | C15 | C14 | C20 | 168.7° | 179.8° |
| N19 | C15 | N16 | H8 | 177.7° | 179.8° |
| N17 | N16 | C15 | H8 | 180.0° | 180.0° |
| N17 | N16 | C15 | C14 | 178.4° | 180.0° |
| N16 | C15 | C14 | C13 | 172.8° | 179.9° |
| N16 | C15 | C14 | C20 | 6.7° | 0.0° |
| C15 | C14 | C13 | C20 | 179.5° | 179.9° |
| C15 | C14 | C13 | C12 | 179.8° | 180.0° |
| C15 | C14 | C20 | C21 | 179.6° | 180.0° |
| C15 | C14 | C13 | H7 | 0.2° | 0.0° |
| C14 | C15 | N16 | H8 | 1.6° | 0.0° |
| C15 | C14 | C20 | H9 | 0.4° | 0.1° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C20 | C21 | 0.0° | 0.1° |
| C14 | C13 | C12 | H6 | 179.9° | 180.0° |
| C13 | C14 | C20 | H9 | 179.9° | 180.0° |
| C12 | C13 | C14 | C20 | 0.7° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C21 | 1.5° | 0.0° |
| C13 | C12 | C11 | S08 | 178.3° | 179.7° |
| C14 | C20 | C21 | H9 | 180.0° | 179.8° |
| C14 | C20 | C21 | C11 | 1.4° | 0.1° |
| C14 | C20 | C21 | CL2 | 179.6° | 179.8° |
| C20 | C14 | C13 | H7 | 179.3° | 179.9° |
| C12 | C11 | C21 | C20 | 2.1° | 0.0° |
| C12 | C11 | C21 | S08 | 179.8° | 179.7° |
| C12 | C11 | S08 | O09 | 8.9° | 130.9° |
| C12 | C11 | C21 | CL2 | 178.9° | 179.7° |
| C12 | C11 | S08 | O10 | 126.0° | 2.0° |
| C12 | C11 | S08 | N07 | 113.0° | 115.5° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C20 | C21 | C11 | CL2 | 179.1° | 179.7° |
| C20 | C21 | C11 | S08 | 177.7° | 179.7° |
| C21 | C11 | S08 | O09 | 170.8° | 49.4° |
| C21 | C11 | S08 | O10 | 53.8° | 177.7° |
| C21 | C11 | S08 | N07 | 67.2° | 64.2° |
| C21 | C11 | C12 | H6 | 178.6° | 179.9° |
| C11 | C21 | C20 | H9 | 178.7° | 179.9° |
| C11 | S08 | O09 | O10 | 118.0° | 122.9° |
| C11 | S08 | O09 | N07 | 121.6° | 114.1° |
| S08 | C11 | C21 | CL2 | 1.4° | 0.0° |
| C11 | S08 | O10 | N07 | 121.6° | 114.1° |
| C11 | S08 | N07 | C06 | 77.2° | 63.6° |
| C11 | S08 | N07 | H5 | 161.2° | 116.4° |
| S08 | C11 | C12 | H6 | 1.7° | 0.2° |
| O09 | S08 | O10 | N07 | 121.3° | 123.0° |
| O09 | S08 | N07 | C06 | 42.8° | 177.1° |
| O09 | S08 | N07 | H5 | 78.8° | 2.8° |
| CL2 | C21 | C20 | H9 | 0.4° | 0.4° |
| O10 | S08 | N07 | C06 | 162.0° | 50.0° |
| O10 | S08 | N07 | H5 | 40.4° | 130.1° |
| S08 | N07 | C06 | H5 | 121.6° | 179.9° |
| S08 | N07 | C06 | B03 | 174.7° | 175.0° |
| S08 | N07 | C06 | H3 | 54.1° | 65.0° |
| S08 | N07 | C06 | H4 | 64.7° | 55.0° |
| N07 | C06 | B03 | H3 | 120.6° | 119.9° |
| N07 | C06 | B03 | H4 | 120.6° | 119.9° |
| N07 | C06 | B03 | O04 | 70.0° | 95.0° |
| N07 | C06 | B03 | O05 | 52.1° | 85.3° |
| N07 | C06 | H3 | H4 | 118.2° | 119.9° |
| C06 | B03 | O04 | O05 | 122.9° | 179.7° |
| C06 | B03 | O04 | H1 | 180.0° | 5.4° |
| C06 | B03 | O05 | H2 | 180.0° | 179.7° |
| B03 | C06 | H3 | H4 | 118.2° | 120.1° |
| B03 | C06 | N07 | H5 | 63.6° | 4.9° |
| O04 | B03 | O05 | H2 | 57.8° | 0.1° |
| O04 | B03 | C06 | H3 | 50.6° | 145.0° |
| O04 | B03 | C06 | H4 | 169.4° | 24.9° |
| O05 | B03 | O04 | H1 | 57.1° | 175.0° |
| O05 | B03 | C06 | H3 | 172.7° | 34.6° |
| O05 | B03 | C06 | H4 | 68.5° | 154.7° |
| H3 | C06 | N07 | H5 | 175.8° | 115.1° |
| H4 | C06 | N07 | H5 | 56.9° | 124.9° |
| H6 | C12 | C13 | H7 | 0.1° | 0.1° |
