A1BJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | doub | 1.32Å | 1.34Å | Aromatic |
| C03 | N02 | sing | 1.33Å | 1.35Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C04 | sing | 1.48Å | 1.47Å | |
| C12 | N11 | sing | 1.40Å | 1.42Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| CL18 | C16 | sing | 1.74Å | 1.75Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.48Å | 1.45Å | |
| N20 | C19 | sing | 1.36Å | 1.40Å | Aromatic |
| C21 | N20 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.38Å | Aromatic |
| N23 | C22 | sing | 1.34Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.42Å | |
| O24 | C10 | doub | 1.21Å | 1.20Å | |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C25 | C09 | sing | 1.53Å | 1.50Å | |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| C26 | N08 | sing | 1.47Å | 1.37Å | |
| N08 | C07 | sing | 1.35Å | 1.40Å | |
| O27 | C07 | doub | 1.22Å | 1.18Å | |
| C04 | C03 | doub | 1.40Å | 1.43Å | Aromatic |
| C28 | C03 | sing | 1.48Å | 1.55Å | |
| O29 | C28 | doub | 1.21Å | 1.24Å | |
| O30 | C28 | sing | 1.35Å | 1.23Å | |
| C01 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N23 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| O30 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 120.8° | 121.7° |
| N02 | C01 | C06 | 122.1° | 121.2° |
| N02 | C01 | H011 | 118.9° | 119.4° |
| N02 | C03 | C04 | 120.3° | 120.4° |
| N02 | C03 | C28 | 116.1° | 119.8° |
| C06 | C05 | C04 | 122.3° | 118.4° |
| C05 | C06 | C01 | 117.2° | 119.5° |
| C06 | C05 | H051 | 118.9° | 120.8° |
| C05 | C06 | H061 | 121.4° | 120.2° |
| C05 | C04 | C07 | 120.9° | 120.6° |
| C05 | C04 | C03 | 117.3° | 118.8° |
| C04 | C05 | H051 | 118.9° | 120.8° |
| C04 | C07 | N08 | 121.3° | 120.0° |
| C04 | C07 | O27 | 119.9° | 120.0° |
| C07 | C04 | C03 | 121.8° | 120.6° |
| N11 | C12 | C13 | 119.7° | 120.0° |
| C12 | N11 | C10 | 125.1° | 120.0° |
| N11 | C12 | C17 | 123.7° | 120.0° |
| C12 | N11 | H111 | 117.4° | 120.0° |
| C12 | C13 | C14 | 121.9° | 119.8° |
| C13 | C12 | C17 | 116.6° | 120.0° |
| C12 | C13 | H131 | 119.1° | 120.1° |
| C13 | C14 | C15 | 121.1° | 119.8° |
| C13 | C14 | C19 | 121.4° | 120.1° |
| C14 | C13 | H131 | 119.0° | 120.1° |
| C15 | C16 | C17 | 125.0° | 120.2° |
| C15 | C16 | CL18 | 116.7° | 119.9° |
| C16 | C15 | C14 | 116.0° | 120.0° |
| C16 | C15 | H151 | 122.0° | 120.0° |
| C17 | C16 | CL18 | 118.3° | 119.9° |
| C16 | C17 | C12 | 119.4° | 120.2° |
| C16 | C17 | H171 | 120.3° | 119.9° |
| C15 | C14 | C19 | 117.5° | 120.1° |
| C14 | C15 | H151 | 122.0° | 120.0° |
| C14 | C19 | N20 | 123.6° | 125.8° |
| C14 | C19 | N23 | 125.8° | 125.8° |
| C19 | N20 | C21 | 106.7° | 107.0° |
| N20 | C19 | N23 | 110.7° | 108.4° |
| C19 | N20 | H201 | 126.6° | 126.5° |
| N20 | C21 | C22 | 105.8° | 107.1° |
| N20 | C21 | H211 | 127.1° | 126.5° |
| C21 | N20 | H201 | 126.6° | 126.5° |
| C21 | C22 | N23 | 110.6° | 108.4° |
| C22 | C21 | H211 | 127.1° | 126.4° |
| C21 | C22 | H221 | 124.7° | 125.9° |
| C22 | N23 | C19 | 106.2° | 109.2° |
| N23 | C22 | H221 | 124.8° | 125.7° |
| N11 | C10 | O24 | 121.5° | 119.9° |
| N11 | C10 | C09 | 120.5° | 120.0° |
| C10 | N11 | H111 | 117.4° | 120.0° |
| O24 | C10 | C09 | 118.0° | 120.1° |
| C10 | C09 | C25 | 103.7° | 109.5° |
| C10 | C09 | N08 | 113.5° | 109.5° |
| C10 | C09 | H091 | 108.0° | 109.5° |
| C25 | C09 | N08 | 113.7° | 109.5° |
| C25 | C09 | H091 | 108.5° | 109.5° |
| C09 | C25 | H252 | 109.5° | 109.5° |
| C09 | C25 | H251 | 109.5° | 109.5° |
| C09 | C25 | H253 | 109.5° | 109.5° |
| C09 | N08 | C26 | 121.3° | 120.0° |
| C09 | N08 | C07 | 122.8° | 120.0° |
| N08 | C09 | H091 | 109.1° | 109.4° |
| C26 | N08 | C07 | 115.9° | 120.0° |
| N08 | C26 | H261 | 109.5° | 109.5° |
| N08 | C26 | H262 | 109.5° | 109.5° |
| N08 | C26 | H263 | 109.5° | 109.5° |
| N08 | C07 | O27 | 118.8° | 120.0° |
| C04 | C03 | C28 | 123.6° | 119.8° |
| C03 | C28 | O29 | 116.3° | 120.0° |
| C03 | C28 | O30 | 114.3° | 120.0° |
| O29 | C28 | O30 | 129.3° | 119.9° |
| C28 | O30 | H2 | 109.5° | 117.1° |
| C06 | C01 | H011 | 119.0° | 119.4° |
| C01 | C06 | H061 | 121.4° | 120.3° |
| C12 | C17 | H171 | 120.3° | 119.9° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C01 | C06 | C05 | 0.9° | 0.3° |
| C01 | N02 | C03 | C04 | 1.1° | 0.1° |
| C01 | N02 | C03 | C28 | 179.8° | 180.0° |
| N02 | C01 | C06 | H011 | 180.0° | 179.7° |
| N02 | C01 | C06 | H061 | 179.0° | 179.7° |
| N02 | C03 | C04 | C05 | 0.2° | 0.3° |
| N02 | C03 | C04 | C07 | 178.5° | 179.9° |
| N02 | C03 | C04 | C28 | 178.6° | 179.9° |
| N02 | C03 | C28 | O29 | 168.8° | 174.1° |
| N02 | C03 | C28 | O30 | 10.6° | 5.9° |
| C03 | N02 | C01 | C06 | 1.6° | 0.1° |
| C03 | N02 | C01 | H011 | 178.4° | 179.8° |
| C06 | C05 | C04 | H051 | 180.0° | 179.5° |
| C06 | C05 | C04 | C07 | 178.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.4° | 0.5° |
| C05 | C06 | C01 | H061 | 180.0° | 180.0° |
| C05 | C06 | C01 | H011 | 179.0° | 180.0° |
| C05 | C04 | C07 | C03 | 178.3° | 179.7° |
| C05 | C04 | C07 | N08 | 88.5° | 55.4° |
| C05 | C04 | C07 | O27 | 87.8° | 124.7° |
| C05 | C04 | C03 | C28 | 178.8° | 179.8° |
| C04 | C05 | C06 | C01 | 0.0° | 0.5° |
| C04 | C05 | C06 | H061 | 180.0° | 179.5° |
| C04 | C07 | N08 | C09 | 177.4° | 174.7° |
| C04 | C07 | N08 | C26 | 4.6° | 5.3° |
| C04 | C07 | N08 | O27 | 176.4° | 180.0° |
| C07 | C04 | C03 | C28 | 2.9° | 0.0° |
| C07 | C04 | C05 | H051 | 2.1° | 0.2° |
| N11 | C12 | C13 | C17 | 178.5° | 180.0° |
| N11 | C12 | C13 | C14 | 180.0° | 179.7° |
| N11 | C12 | C17 | C16 | 178.4° | 179.5° |
| C12 | N11 | C10 | H111 | 180.0° | 180.0° |
| C12 | N11 | C10 | O24 | 1.6° | 4.4° |
| C12 | N11 | C10 | C09 | 179.6° | 175.4° |
| N11 | C12 | C13 | H131 | 0.0° | 0.1° |
| N11 | C12 | C17 | H171 | 1.6° | 0.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | C17 | C16 | 0.0° | 0.5° |
| C12 | C13 | C14 | C15 | 2.4° | 0.0° |
| C12 | C13 | C14 | C19 | 179.8° | 179.9° |
| C13 | C12 | N11 | C10 | 171.1° | 35.2° |
| C13 | C12 | C17 | H171 | 179.9° | 179.9° |
| C13 | C12 | N11 | H111 | 9.0° | 144.9° |
| C13 | C14 | C15 | C16 | 1.7° | 0.0° |
| C13 | C14 | C15 | C19 | 177.5° | 179.9° |
| C13 | C14 | C19 | N20 | 14.4° | 179.4° |
| C14 | C13 | C12 | C17 | 1.5° | 0.3° |
| C13 | C14 | C19 | N23 | 165.7° | 0.0° |
| C13 | C14 | C15 | H151 | 178.3° | 179.9° |
| C15 | C16 | C17 | CL18 | 179.5° | 179.9° |
| C16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 179.2° | 179.9° |
| C15 | C16 | C17 | C12 | 0.6° | 0.5° |
| C15 | C16 | C17 | H171 | 179.4° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.3° |
| C16 | C17 | C12 | H171 | 180.0° | 179.5° |
| C17 | C16 | C15 | H151 | 179.8° | 179.8° |
| CL18 | C16 | C15 | C14 | 179.3° | 179.8° |
| CL18 | C16 | C17 | C12 | 179.9° | 179.5° |
| CL18 | C16 | C15 | H151 | 0.7° | 0.1° |
| CL18 | C16 | C17 | H171 | 0.1° | 0.0° |
| C15 | C14 | C19 | N20 | 168.1° | 0.5° |
| C15 | C14 | C19 | N23 | 11.8° | 180.0° |
| C15 | C14 | C13 | H131 | 177.6° | 179.7° |
| C14 | C19 | N20 | N23 | 179.9° | 179.6° |
| C14 | C19 | N20 | C21 | 178.5° | 179.9° |
| C14 | C19 | N23 | C22 | 179.0° | 180.0° |
| C19 | C14 | C13 | H131 | 0.2° | 0.3° |
| C19 | C14 | C15 | H151 | 0.8° | 0.0° |
| C14 | C19 | N20 | H201 | 1.5° | 0.0° |
| C19 | N20 | C21 | H201 | 180.0° | 179.9° |
| C19 | N20 | C21 | C22 | 1.4° | 0.2° |
| N20 | C19 | N23 | C22 | 1.1° | 0.4° |
| C19 | N20 | C21 | H211 | 178.6° | 180.0° |
| N20 | C21 | C22 | H211 | 180.0° | 179.8° |
| N20 | C21 | C22 | N23 | 0.8° | 0.0° |
| C21 | N20 | C19 | N23 | 1.6° | 0.4° |
| N20 | C21 | C22 | H221 | 179.2° | 179.9° |
| C21 | C22 | N23 | H221 | 180.0° | 180.0° |
| C21 | C22 | N23 | C19 | 0.2° | 0.3° |
| C22 | C21 | N20 | H201 | 178.6° | 179.7° |
| N23 | C22 | C21 | H211 | 179.2° | 179.8° |
| N11 | C10 | O24 | C09 | 178.1° | 179.8° |
| N11 | C10 | C09 | C25 | 143.2° | 60.1° |
| N11 | C10 | C09 | N08 | 19.4° | 180.0° |
| C10 | N11 | C12 | C17 | 10.6° | 144.9° |
| N11 | C10 | C09 | H091 | 101.7° | 60.0° |
| O24 | C10 | C09 | C25 | 34.8° | 119.7° |
| O24 | C10 | C09 | N08 | 158.7° | 0.2° |
| O24 | C10 | C09 | H091 | 80.2° | 120.2° |
| O24 | C10 | N11 | H111 | 178.4° | 175.6° |
| C10 | C09 | C25 | N08 | 123.7° | 120.0° |
| C10 | C09 | C25 | H091 | 114.7° | 120.1° |
| C10 | C09 | N08 | H091 | 120.5° | 120.0° |
| C10 | C09 | N08 | C26 | 73.9° | 60.0° |
| C10 | C09 | N08 | C07 | 104.0° | 120.0° |
| C10 | C09 | C25 | H252 | 180.0° | 60.0° |
| C10 | C09 | C25 | H251 | 60.0° | 180.0° |
| C10 | C09 | C25 | H253 | 60.0° | 60.0° |
| C09 | C10 | N11 | H111 | 0.4° | 4.6° |
| C25 | C09 | N08 | H091 | 121.3° | 120.0° |
| C25 | C09 | N08 | C26 | 44.3° | 60.0° |
| C25 | C09 | N08 | C07 | 137.8° | 120.0° |
| C09 | C25 | H252 | H251 | 120.0° | 120.0° |
| C09 | C25 | H252 | H253 | 120.0° | 120.0° |
| C09 | C25 | H251 | H253 | 120.0° | 120.1° |
| C09 | N08 | C26 | C07 | 178.0° | 180.0° |
| C09 | N08 | C07 | O27 | 1.1° | 5.3° |
| C09 | N08 | C26 | H261 | 180.0° | 95.2° |
| C09 | N08 | C26 | H262 | 60.0° | 144.9° |
| C09 | N08 | C26 | H263 | 60.0° | 24.9° |
| N08 | C09 | C25 | H252 | 56.3° | 180.0° |
| N08 | C09 | C25 | H251 | 63.7° | 60.1° |
| N08 | C09 | C25 | H253 | 176.3° | 60.0° |
| C26 | N08 | C07 | O27 | 179.1° | 174.7° |
| N08 | C26 | H261 | H262 | 120.0° | 120.0° |
| N08 | C26 | H261 | H263 | 120.0° | 120.0° |
| N08 | C26 | H262 | H263 | 120.0° | 120.0° |
| C26 | N08 | C09 | H091 | 165.6° | 180.0° |
| N08 | C07 | C04 | C03 | 93.2° | 124.9° |
| C07 | N08 | C26 | H261 | 2.0° | 84.8° |
| C07 | N08 | C26 | H262 | 118.0° | 35.1° |
| C07 | N08 | C26 | H263 | 122.0° | 155.1° |
| C07 | N08 | C09 | H091 | 16.5° | 0.0° |
| O27 | C07 | C04 | C03 | 90.5° | 55.1° |
| C04 | C03 | C28 | O29 | 9.9° | 5.8° |
| C04 | C03 | C28 | O30 | 170.8° | 174.2° |
| C03 | C04 | C05 | H051 | 179.6° | 180.0° |
| C03 | C28 | O29 | O30 | 179.2° | 180.0° |
| C03 | C28 | O30 | H2 | 179.2° | 180.0° |
| O29 | C28 | O30 | H2 | 0.0° | 0.0° |
| C01 | C06 | C05 | H051 | 179.9° | 180.0° |
| C17 | C12 | C13 | H131 | 178.5° | 179.9° |
| C17 | C12 | N11 | H111 | 169.4° | 35.1° |
| C19 | N23 | C22 | H221 | 179.8° | 179.7° |
| N23 | C19 | N20 | H201 | 178.4° | 179.5° |
| H211 | C21 | C22 | H221 | 0.8° | 0.2° |
| H211 | C21 | N20 | H201 | 1.4° | 0.1° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| H011 | C01 | C06 | H061 | 1.0° | 0.0° |
| H051 | C05 | C06 | H061 | 0.0° | 0.0° |
| H091 | C09 | C25 | H252 | 65.3° | 60.0° |
| H091 | C09 | C25 | H251 | 174.7° | 59.9° |
| H091 | C09 | C25 | H253 | 54.7° | 180.0° |
| H252 | C25 | H251 | H253 | 120.0° | 120.0° |
