0NB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | N16 | sing | 1.41Å | 1.37Å | Aromatic |
| N17 | N18 | doub | 1.29Å | 1.37Å | Aromatic |
| N16 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| N18 | N19 | sing | 1.28Å | 1.36Å | Aromatic |
| C15 | N19 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.41Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | CL2 | sing | 1.74Å | 1.74Å | |
| C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | S08 | sing | 1.76Å | 1.77Å | |
| O10 | S08 | doub | 1.42Å | 1.45Å | |
| S08 | O09 | doub | 1.42Å | 1.45Å | |
| S08 | N07 | sing | 1.66Å | 1.63Å | |
| C06 | N07 | sing | 1.47Å | 1.47Å | |
| C06 | B03 | sing | 1.57Å | 1.58Å | |
| B03 | O05 | sing | 1.42Å | 1.47Å | |
| B03 | O04 | 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 | |
| C22 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | N17 | N18 | 107.4° | 106.9° |
| N17 | N16 | C15 | 109.1° | 105.2° |
| N17 | N16 | H8 | 125.4° | 127.4° |
| N17 | N18 | N19 | 107.0° | 110.4° |
| N16 | C15 | N19 | 106.4° | 107.0° |
| N16 | C15 | C14 | 127.8° | 126.5° |
| C15 | N16 | H8 | 125.4° | 127.4° |
| N18 | N19 | C15 | 110.0° | 110.5° |
| N19 | C15 | C14 | 125.8° | 126.5° |
| C15 | C14 | C13 | 120.2° | 120.1° |
| C15 | C14 | C20 | 121.7° | 120.1° |
| C14 | C13 | C12 | 120.0° | 119.9° |
| C13 | C14 | C20 | 118.1° | 119.7° |
| C14 | C13 | H7 | 120.0° | 120.1° |
| C13 | C12 | C11 | 120.9° | 120.1° |
| C13 | C12 | H6 | 119.5° | 119.9° |
| C12 | C13 | H7 | 120.0° | 120.0° |
| C14 | C20 | CL2 | 124.2° | 120.1° |
| C14 | C20 | C22 | 121.0° | 119.8° |
| C12 | C11 | C22 | 119.4° | 120.3° |
| C12 | C11 | S08 | 121.2° | 119.8° |
| C11 | C12 | H6 | 119.6° | 119.9° |
| CL2 | C20 | C22 | 114.7° | 120.1° |
| C20 | C22 | C11 | 120.5° | 120.1° |
| C20 | C22 | H9 | 119.8° | 119.9° |
| C22 | C11 | S08 | 119.4° | 119.8° |
| C11 | C22 | H9 | 119.7° | 119.9° |
| C11 | S08 | O10 | 109.7° | 106.4° |
| C11 | S08 | O09 | 106.5° | 106.4° |
| C11 | S08 | N07 | 110.1° | 107.3° |
| O10 | S08 | O09 | 107.7° | 123.2° |
| O10 | S08 | N07 | 113.0° | 106.4° |
| O09 | S08 | N07 | 109.7° | 106.4° |
| S08 | N07 | C06 | 122.5° | 120.0° |
| S08 | N07 | H5 | 106.1° | 120.0° |
| N07 | C06 | B03 | 114.6° | 109.5° |
| N07 | C06 | H3 | 108.1° | 109.4° |
| N07 | C06 | H4 | 108.2° | 109.5° |
| C06 | N07 | H5 | 106.1° | 120.0° |
| C06 | B03 | O05 | 110.9° | 120.0° |
| C06 | B03 | O04 | 109.1° | 120.0° |
| B03 | C06 | H3 | 108.2° | 109.5° |
| B03 | C06 | H4 | 108.2° | 109.5° |
| O05 | B03 | O04 | 110.5° | 120.0° |
| B03 | O05 | H2 | 109.5° | 114.0° |
| B03 | O04 | H1 | 109.5° | 113.9° |
| H3 | C06 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | N16 | C15 | H8 | 180.0° | 179.9° |
| N16 | N17 | N18 | N19 | 1.7° | 0.0° |
| N17 | N16 | C15 | N19 | 0.1° | 0.0° |
| N17 | N16 | C15 | C14 | 179.2° | 179.8° |
| N18 | N17 | N16 | C15 | 1.1° | 0.0° |
| N17 | N18 | N19 | C15 | 1.7° | 0.0° |
| N18 | N17 | N16 | H8 | 178.8° | 179.9° |
| N16 | C15 | N19 | N18 | 1.0° | 0.0° |
| N16 | C15 | N19 | C14 | 179.4° | 179.8° |
| N16 | C15 | C14 | C13 | 40.3° | 5.3° |
| N16 | C15 | C14 | C20 | 139.6° | 174.8° |
| N18 | N19 | C15 | C14 | 179.7° | 179.8° |
| N19 | C15 | C14 | C13 | 140.5° | 174.5° |
| N19 | C15 | C14 | C20 | 39.6° | 5.5° |
| N19 | C15 | N16 | H8 | 179.9° | 179.9° |
| C15 | C14 | C13 | C20 | 179.9° | 179.9° |
| C15 | C14 | C13 | C12 | 179.3° | 179.9° |
| C15 | C14 | C20 | CL2 | 0.1° | 0.1° |
| C15 | C14 | C20 | C22 | 179.7° | 179.9° |
| C15 | C14 | C13 | H7 | 0.7° | 0.1° |
| C14 | C15 | N16 | H8 | 0.8° | 0.3° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C14 | C20 | CL2 | 179.8° | 180.0° |
| C13 | C14 | C20 | C22 | 0.4° | 0.0° |
| C14 | C13 | C12 | H6 | 179.3° | 180.0° |
| C12 | C13 | C14 | C20 | 0.5° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C22 | 0.1° | 0.1° |
| C13 | C12 | C11 | S08 | 179.6° | 179.7° |
| C14 | C20 | CL2 | C22 | 179.8° | 180.0° |
| C14 | C20 | C22 | C11 | 1.2° | 0.0° |
| C20 | C14 | C13 | H7 | 179.4° | 180.0° |
| C14 | C20 | C22 | H9 | 178.8° | 179.8° |
| C12 | C11 | C22 | C20 | 1.0° | 0.1° |
| C12 | C11 | C22 | S08 | 179.5° | 179.6° |
| C12 | C11 | S08 | O10 | 42.6° | 23.9° |
| C12 | C11 | S08 | O09 | 158.8° | 156.8° |
| C12 | C11 | S08 | N07 | 82.3° | 89.7° |
| C11 | C12 | C13 | H7 | 179.3° | 180.0° |
| C12 | C11 | C22 | H9 | 179.0° | 179.7° |
| CL2 | C20 | C22 | C11 | 179.0° | 180.0° |
| CL2 | C20 | C22 | H9 | 1.0° | 0.2° |
| C20 | C22 | C11 | H9 | 180.0° | 179.8° |
| C20 | C22 | C11 | S08 | 179.5° | 179.7° |
| C22 | C11 | S08 | O10 | 137.9° | 156.5° |
| C22 | C11 | S08 | O09 | 21.6° | 23.6° |
| C22 | C11 | S08 | N07 | 97.2° | 90.0° |
| C22 | C11 | C12 | H6 | 179.9° | 180.0° |
| C11 | S08 | O10 | O09 | 115.5° | 122.9° |
| C11 | S08 | O10 | N07 | 123.2° | 114.1° |
| C11 | S08 | O09 | N07 | 119.1° | 114.1° |
| C11 | S08 | N07 | C06 | 84.0° | 64.9° |
| C11 | S08 | N07 | H5 | 154.2° | 115.0° |
| S08 | C11 | C12 | H6 | 0.4° | 0.3° |
| S08 | C11 | C22 | H9 | 0.5° | 0.1° |
| O10 | S08 | O09 | N07 | 123.4° | 122.9° |
| O10 | S08 | N07 | C06 | 39.0° | 48.6° |
| O10 | S08 | N07 | H5 | 82.8° | 131.5° |
| O09 | S08 | N07 | C06 | 159.1° | 178.5° |
| O09 | S08 | N07 | H5 | 37.4° | 1.4° |
| S08 | N07 | C06 | H5 | 121.8° | 179.9° |
| S08 | N07 | C06 | B03 | 175.3° | 175.0° |
| S08 | N07 | C06 | H3 | 54.5° | 65.0° |
| S08 | N07 | C06 | H4 | 63.9° | 55.0° |
| N07 | C06 | B03 | H3 | 120.7° | 120.0° |
| N07 | C06 | B03 | H4 | 120.8° | 120.0° |
| N07 | C06 | B03 | O05 | 63.2° | 95.0° |
| N07 | C06 | B03 | O04 | 58.8° | 84.7° |
| N07 | C06 | H3 | H4 | 117.6° | 120.0° |
| C06 | B03 | O05 | O04 | 121.2° | 179.7° |
| C06 | B03 | O04 | H1 | 180.0° | 179.7° |
| C06 | B03 | O05 | H2 | 180.0° | 4.7° |
| B03 | C06 | H3 | H4 | 117.7° | 120.0° |
| B03 | C06 | N07 | H5 | 62.9° | 4.9° |
| O05 | B03 | O04 | H1 | 57.7° | 0.0° |
| O05 | B03 | C06 | H3 | 57.5° | 145.0° |
| O05 | B03 | C06 | H4 | 176.0° | 25.1° |
| O04 | B03 | O05 | H2 | 58.8° | 175.0° |
| O04 | B03 | C06 | H3 | 179.5° | 35.3° |
| O04 | B03 | C06 | H4 | 62.0° | 155.2° |
| H3 | C06 | N07 | H5 | 176.3° | 115.1° |
| H4 | C06 | N07 | H5 | 57.8° | 124.9° |
| H6 | C12 | C13 | H7 | 0.7° | 0.0° |
