A1DBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | S25 | sing | 1.76Å | 1.73Å | |
| C24 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| S25 | C08 | doub | 1.55Å | 1.75Å | |
| C10 | C09 | sing | 1.50Å | 1.41Å | |
| C12 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.32Å | 1.36Å | Aromatic |
| C09 | C08 | sing | 1.50Å | 1.38Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.35Å | |
| N19 | C18 | doub | 1.33Å | 1.36Å | Aromatic |
| C14 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.41Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.33Å | Aromatic |
| C07 | O26 | doub | 1.22Å | 1.22Å | |
| C07 | N06 | sing | 1.35Å | 1.29Å | |
| C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| N06 | C05 | sing | 1.39Å | 1.36Å | |
| N17 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C27 | C05 | doub | 1.39Å | 1.34Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.35Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C29 | C03 | sing | 1.40Å | 1.34Å | Aromatic |
| C29 | O30 | sing | 1.36Å | 1.38Å | |
| C03 | C02 | sing | 1.48Å | 1.58Å | |
| O01 | C02 | doub | 1.22Å | 1.21Å | |
| C02 | N31 | sing | 1.35Å | 1.40Å | |
| N31 | C32 | sing | 1.46Å | 1.48Å | |
| N31 | C33 | sing | 1.47Å | 1.49Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| O30 | H301 | sing | 0.97Å | 0.95Å | |
| S25 | H2 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 121.0° | 119.7° |
| C22 | C23 | C24 | 120.7° | 120.3° |
| C23 | C22 | H221 | 119.5° | 120.1° |
| C22 | C23 | H231 | 119.7° | 119.9° |
| C22 | C21 | C11 | 119.5° | 120.1° |
| C22 | C21 | H211 | 120.3° | 120.0° |
| C21 | C22 | H221 | 119.5° | 120.2° |
| C23 | C24 | S25 | 129.3° | 131.5° |
| C23 | C24 | C10 | 119.2° | 120.7° |
| C24 | C23 | H231 | 119.6° | 119.8° |
| C21 | C11 | C10 | 119.7° | 120.1° |
| C21 | C11 | C12 | 117.6° | 120.0° |
| C11 | C21 | H211 | 120.2° | 119.9° |
| S25 | C24 | C10 | 111.5° | 107.7° |
| C24 | S25 | C08 | 94.0° | 101.0° |
| C24 | S25 | H2 | 113.2° | 103.0° |
| C24 | C10 | C11 | 119.9° | 119.0° |
| C24 | C10 | C09 | 109.2° | 111.2° |
| C10 | C11 | C12 | 122.5° | 119.9° |
| C11 | C10 | C09 | 130.9° | 129.9° |
| C11 | C12 | C20 | 120.2° | 120.4° |
| C11 | C12 | C13 | 122.7° | 120.4° |
| S25 | C08 | C09 | 105.9° | 108.0° |
| S25 | C08 | C07 | 126.8° | 126.0° |
| C08 | S25 | H2 | 113.2° | 103.0° |
| C10 | C09 | C08 | 119.3° | 112.1° |
| C10 | C09 | H091 | 106.9° | 109.0° |
| C10 | C09 | H1 | 107.0° | 109.0° |
| C20 | C12 | C13 | 117.1° | 119.2° |
| C12 | C20 | N19 | 124.3° | 121.4° |
| C12 | C20 | H201 | 117.9° | 119.3° |
| C12 | C13 | C14 | 123.4° | 117.9° |
| C12 | C13 | H131 | 118.3° | 121.1° |
| C20 | N19 | C18 | 115.2° | 121.9° |
| N19 | C20 | H201 | 117.8° | 119.3° |
| C09 | C08 | C07 | 126.7° | 126.0° |
| C08 | C09 | H091 | 107.0° | 108.9° |
| C08 | C09 | H1 | 106.9° | 109.0° |
| C13 | C14 | C18 | 114.0° | 119.6° |
| C13 | C14 | C15 | 139.8° | 134.1° |
| C14 | C13 | H131 | 118.3° | 121.0° |
| C08 | C07 | O26 | 116.2° | 120.0° |
| C08 | C07 | N06 | 126.3° | 120.0° |
| N19 | C18 | C14 | 126.0° | 120.0° |
| N19 | C18 | N17 | 125.6° | 133.0° |
| C18 | C14 | C15 | 106.2° | 106.2° |
| C14 | C18 | N17 | 108.3° | 107.0° |
| C14 | C15 | C16 | 107.3° | 106.8° |
| C14 | C15 | H151 | 126.4° | 126.6° |
| C18 | N17 | C16 | 109.1° | 110.1° |
| C18 | N17 | H171 | 125.5° | 125.0° |
| O26 | C07 | N06 | 117.6° | 120.0° |
| C07 | N06 | C05 | 126.3° | 120.0° |
| C07 | N06 | H061 | 116.9° | 120.0° |
| C15 | C16 | N17 | 109.0° | 109.9° |
| C16 | C15 | H151 | 126.4° | 126.6° |
| C15 | C16 | H161 | 125.5° | 125.0° |
| N06 | C05 | C27 | 123.5° | 119.9° |
| N06 | C05 | C04 | 118.8° | 119.9° |
| C05 | N06 | H061 | 116.9° | 120.0° |
| N17 | C16 | H161 | 125.5° | 125.1° |
| C16 | N17 | H171 | 125.4° | 125.0° |
| C05 | C27 | C28 | 121.8° | 120.3° |
| C27 | C05 | C04 | 117.2° | 120.2° |
| C05 | C27 | H271 | 119.1° | 119.9° |
| C27 | C28 | C29 | 120.0° | 120.2° |
| C27 | C28 | H281 | 120.0° | 119.9° |
| C28 | C27 | H271 | 119.1° | 119.8° |
| C05 | C04 | C03 | 121.0° | 119.8° |
| C05 | C04 | H041 | 119.5° | 120.1° |
| C28 | C29 | C03 | 120.3° | 119.9° |
| C28 | C29 | O30 | 120.4° | 120.1° |
| C29 | C28 | H281 | 120.0° | 119.9° |
| C04 | C03 | C29 | 119.5° | 119.7° |
| C04 | C03 | C02 | 118.4° | 120.2° |
| C03 | C04 | H041 | 119.5° | 120.1° |
| C03 | C29 | O30 | 119.3° | 120.1° |
| C29 | C03 | C02 | 122.1° | 120.1° |
| C29 | O30 | H301 | 109.5° | 114.0° |
| C03 | C02 | O01 | 119.1° | 120.1° |
| C03 | C02 | N31 | 120.9° | 120.0° |
| O01 | C02 | N31 | 119.7° | 120.0° |
| C02 | N31 | C32 | 125.3° | 120.0° |
| C02 | N31 | C33 | 119.3° | 120.0° |
| C32 | N31 | C33 | 115.3° | 120.0° |
| N31 | C32 | H322 | 109.5° | 109.5° |
| N31 | C32 | H323 | 109.5° | 109.5° |
| N31 | C32 | H321 | 109.5° | 109.5° |
| N31 | C33 | H331 | 109.5° | 109.4° |
| N31 | C33 | H333 | 109.5° | 109.4° |
| N31 | C33 | H332 | 109.5° | 109.5° |
| H091 | C09 | H1 | 109.4° | 108.8° |
| H322 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H321 | 109.5° | 109.4° |
| H323 | C32 | H321 | 109.5° | 109.5° |
| H331 | C33 | H333 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.5° |
| H333 | C33 | H332 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H221 | 180.0° | 179.7° |
| C22 | C23 | C24 | H231 | 180.0° | 179.8° |
| C23 | C22 | C21 | C11 | 1.3° | 0.2° |
| C22 | C23 | C24 | S25 | 178.6° | 180.0° |
| C22 | C23 | C24 | C10 | 2.2° | 0.0° |
| C23 | C22 | C21 | H211 | 178.7° | 179.8° |
| C21 | C22 | C23 | C24 | 2.6° | 0.2° |
| C22 | C21 | C11 | H211 | 180.0° | 180.0° |
| C22 | C21 | C11 | C10 | 0.5° | 0.0° |
| C22 | C21 | C11 | C12 | 175.7° | 180.0° |
| C21 | C22 | C23 | H231 | 177.4° | 180.0° |
| C23 | C24 | S25 | C10 | 179.3° | 180.0° |
| C23 | C24 | C10 | C11 | 0.4° | 0.3° |
| C23 | C24 | S25 | C08 | 177.8° | 180.0° |
| C23 | C24 | C10 | C09 | 178.9° | 180.0° |
| C24 | C23 | C22 | H221 | 177.4° | 180.0° |
| C23 | C24 | S25 | H2 | 60.4° | 73.7° |
| C21 | C11 | C10 | C24 | 0.9° | 0.3° |
| C21 | C11 | C10 | C12 | 174.9° | 179.9° |
| C21 | C11 | C10 | C09 | 179.9° | 180.0° |
| C21 | C11 | C12 | C20 | 138.4° | 130.0° |
| C21 | C11 | C12 | C13 | 39.7° | 50.0° |
| C11 | C21 | C22 | H221 | 178.8° | 180.0° |
| S25 | C24 | C10 | C11 | 179.7° | 179.7° |
| C24 | S25 | C08 | H2 | 117.3° | 106.3° |
| S25 | C24 | C10 | C09 | 0.4° | 0.0° |
| C24 | S25 | C08 | C09 | 2.1° | 0.0° |
| C24 | S25 | C08 | C07 | 173.2° | 180.0° |
| S25 | C24 | C23 | H231 | 1.4° | 0.2° |
| C24 | C10 | C11 | C09 | 179.1° | 179.6° |
| C24 | C10 | C11 | C12 | 175.8° | 179.7° |
| C10 | C24 | S25 | C08 | 1.5° | 0.0° |
| C24 | C10 | C09 | C08 | 1.4° | 0.0° |
| C24 | C10 | C09 | H091 | 120.1° | 120.7° |
| C24 | C10 | C09 | H1 | 122.8° | 120.7° |
| C10 | C24 | C23 | H231 | 177.8° | 179.8° |
| C10 | C24 | S25 | H2 | 118.9° | 106.3° |
| C10 | C11 | C12 | C20 | 46.6° | 49.9° |
| C10 | C11 | C12 | C13 | 135.3° | 130.1° |
| C11 | C10 | C09 | C08 | 177.8° | 179.7° |
| C10 | C11 | C21 | H211 | 179.5° | 179.9° |
| C11 | C10 | C09 | H091 | 60.8° | 59.0° |
| C11 | C10 | C09 | H1 | 56.4° | 59.6° |
| C12 | C11 | C10 | C09 | 5.1° | 0.1° |
| C11 | C12 | C20 | C13 | 178.2° | 180.0° |
| C11 | C12 | C20 | N19 | 179.2° | 179.4° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 0.0° | 0.3° |
| C11 | C12 | C20 | H201 | 0.8° | 0.3° |
| C12 | C11 | C21 | H211 | 4.3° | 0.0° |
| S25 | C08 | C09 | C10 | 2.4° | 0.0° |
| S25 | C08 | C09 | C07 | 171.0° | 180.0° |
| S25 | C08 | C07 | O26 | 14.6° | 179.9° |
| S25 | C08 | C07 | N06 | 164.8° | 0.0° |
| S25 | C08 | C09 | H091 | 119.0° | 120.7° |
| S25 | C08 | C09 | H1 | 123.8° | 120.7° |
| C10 | C09 | C08 | H091 | 121.4° | 120.7° |
| C10 | C09 | C08 | H1 | 121.4° | 120.7° |
| C10 | C09 | C08 | C07 | 173.4° | 180.0° |
| C10 | C09 | H091 | H1 | 115.5° | 118.7° |
| C12 | C20 | N19 | H201 | 180.0° | 179.1° |
| C20 | C12 | C13 | C14 | 1.9° | 0.0° |
| C12 | C20 | N19 | C18 | 1.4° | 0.8° |
| C20 | C12 | C13 | H131 | 178.2° | 179.7° |
| C13 | C12 | C20 | N19 | 1.0° | 0.6° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C18 | 0.3° | 0.3° |
| C12 | C13 | C14 | C15 | 177.8° | 179.8° |
| C13 | C12 | C20 | H201 | 179.0° | 179.7° |
| C20 | N19 | C18 | C14 | 3.3° | 0.6° |
| C20 | N19 | C18 | N17 | 178.9° | 179.5° |
| C09 | C08 | C07 | O26 | 154.6° | 0.0° |
| C09 | C08 | C07 | N06 | 26.0° | 180.0° |
| C08 | C09 | H091 | H1 | 115.5° | 118.7° |
| C09 | C08 | S25 | H2 | 119.5° | 106.3° |
| C13 | C14 | C18 | N19 | 2.5° | 0.0° |
| C13 | C14 | C18 | C15 | 178.7° | 180.0° |
| C13 | C14 | C18 | N17 | 178.7° | 180.0° |
| C13 | C14 | C15 | C16 | 178.7° | 180.0° |
| C13 | C14 | C15 | H151 | 1.3° | 0.1° |
| C08 | C07 | O26 | N06 | 179.4° | 180.0° |
| C08 | C07 | N06 | C05 | 175.9° | 175.1° |
| C07 | C08 | C09 | H091 | 52.0° | 59.3° |
| C07 | C08 | C09 | H1 | 65.1° | 59.3° |
| C08 | C07 | N06 | H061 | 4.1° | 5.0° |
| C07 | C08 | S25 | H2 | 69.5° | 73.8° |
| N19 | C18 | C14 | N17 | 176.2° | 180.0° |
| N19 | C18 | C14 | C15 | 178.8° | 180.0° |
| N19 | C18 | N17 | C16 | 177.2° | 180.0° |
| C18 | N19 | C20 | H201 | 178.5° | 180.0° |
| N19 | C18 | N17 | H171 | 2.8° | 0.0° |
| C18 | C14 | C15 | C16 | 3.2° | 0.0° |
| C14 | C18 | N17 | C16 | 1.0° | 0.0° |
| C18 | C14 | C13 | H131 | 179.8° | 180.0° |
| C18 | C14 | C15 | H151 | 176.8° | 180.0° |
| C14 | C18 | N17 | H171 | 179.1° | 180.0° |
| C15 | C14 | C18 | N17 | 2.6° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 2.7° | 0.0° |
| C15 | C14 | C13 | H131 | 2.2° | 0.1° |
| C14 | C15 | C16 | H161 | 177.3° | 179.9° |
| C18 | N17 | C16 | C15 | 1.1° | 0.0° |
| C18 | N17 | C16 | H171 | 180.0° | 180.0° |
| C18 | N17 | C16 | H161 | 178.9° | 180.0° |
| O26 | C07 | N06 | C05 | 4.7° | 4.8° |
| O26 | C07 | N06 | H061 | 175.3° | 175.1° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | C27 | 131.9° | 35.2° |
| C07 | N06 | C05 | C04 | 56.3° | 145.6° |
| C15 | C16 | N17 | H161 | 180.0° | 180.0° |
| C15 | C16 | N17 | H171 | 178.9° | 180.0° |
| N06 | C05 | C27 | C04 | 171.9° | 179.2° |
| N06 | C05 | C27 | C28 | 178.3° | 179.7° |
| N06 | C05 | C04 | C03 | 175.6° | 180.0° |
| N06 | C05 | C04 | H041 | 4.4° | 0.6° |
| N06 | C05 | C27 | H271 | 1.7° | 0.2° |
| N17 | C16 | C15 | H151 | 177.3° | 180.0° |
| C05 | C27 | C28 | H271 | 180.0° | 180.0° |
| C05 | C27 | C28 | C29 | 5.3° | 0.0° |
| C27 | C05 | C04 | C03 | 3.3° | 0.8° |
| C05 | C27 | C28 | H281 | 174.7° | 179.7° |
| C27 | C05 | C04 | H041 | 176.6° | 179.7° |
| C27 | C05 | N06 | H061 | 48.1° | 144.7° |
| C28 | C27 | C05 | C04 | 6.4° | 0.6° |
| C27 | C28 | C29 | H281 | 180.0° | 179.7° |
| C27 | C28 | C29 | C03 | 0.8° | 0.3° |
| C27 | C28 | C29 | O30 | 178.8° | 179.7° |
| C05 | C04 | C03 | H041 | 180.0° | 179.4° |
| C05 | C04 | C03 | C29 | 0.9° | 0.6° |
| C05 | C04 | C03 | C02 | 179.9° | 179.4° |
| C04 | C05 | C27 | H271 | 173.6° | 179.4° |
| C04 | C05 | N06 | H061 | 123.7° | 34.5° |
| C28 | C29 | C03 | C04 | 2.1° | 0.0° |
| C28 | C29 | C03 | O30 | 178.0° | 179.9° |
| C28 | C29 | C03 | C02 | 178.9° | 180.0° |
| C29 | C28 | C27 | H271 | 174.7° | 180.0° |
| C28 | C29 | O30 | H301 | 180.0° | 90.0° |
| C04 | C03 | C29 | C02 | 179.0° | 180.0° |
| C04 | C03 | C29 | O30 | 175.9° | 180.0° |
| C04 | C03 | C02 | O01 | 54.9° | 137.0° |
| C04 | C03 | C02 | N31 | 119.3° | 43.1° |
| C29 | C03 | C02 | O01 | 124.1° | 43.1° |
| C29 | C03 | C02 | N31 | 61.7° | 136.9° |
| C03 | C29 | C28 | H281 | 179.2° | 180.0° |
| C29 | C03 | C04 | H041 | 179.2° | 180.0° |
| C03 | C29 | O30 | H301 | 2.0° | 90.0° |
| O30 | C29 | C03 | C02 | 3.1° | 0.1° |
| O30 | C29 | C28 | H281 | 1.2° | 0.1° |
| C03 | C02 | O01 | N31 | 174.3° | 180.0° |
| C03 | C02 | N31 | C32 | 3.4° | 174.9° |
| C03 | C02 | N31 | C33 | 178.1° | 5.1° |
| C02 | C03 | C04 | H041 | 0.1° | 0.0° |
| O01 | C02 | N31 | C32 | 177.6° | 5.1° |
| O01 | C02 | N31 | C33 | 3.9° | 174.9° |
| C02 | N31 | C32 | C33 | 178.6° | 180.0° |
| C02 | N31 | C32 | H322 | 180.0° | 90.0° |
| C02 | N31 | C32 | H323 | 60.0° | 150.0° |
| C02 | N31 | C32 | H321 | 60.0° | 30.0° |
| C02 | N31 | C33 | H331 | 180.0° | 88.8° |
| C02 | N31 | C33 | H333 | 60.0° | 151.2° |
| C02 | N31 | C33 | H332 | 60.0° | 31.2° |
| N31 | C32 | H322 | H323 | 120.0° | 120.0° |
| N31 | C32 | H322 | H321 | 120.0° | 120.0° |
| N31 | C32 | H323 | H321 | 120.0° | 120.0° |
| C32 | N31 | C33 | H331 | 1.3° | 91.2° |
| C32 | N31 | C33 | H333 | 118.7° | 28.7° |
| C32 | N31 | C33 | H332 | 121.3° | 148.7° |
| C33 | N31 | C32 | H322 | 1.5° | 90.0° |
| C33 | N31 | C32 | H323 | 121.5° | 30.1° |
| C33 | N31 | C32 | H321 | 118.5° | 150.0° |
| N31 | C33 | H331 | H333 | 120.0° | 120.0° |
| N31 | C33 | H331 | H332 | 120.0° | 120.0° |
| N31 | C33 | H333 | H332 | 120.0° | 120.0° |
| H151 | C15 | C16 | H161 | 2.7° | 0.0° |
| H211 | C21 | C22 | H221 | 1.2° | 0.0° |
| H221 | C22 | C23 | H231 | 2.6° | 0.2° |
| H281 | C28 | C27 | H271 | 5.3° | 0.3° |
| H161 | C16 | N17 | H171 | 1.1° | 0.0° |
| H322 | C32 | H323 | H321 | 120.0° | 120.0° |
| H331 | C33 | H333 | H332 | 120.0° | 120.0° |
