A1CER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| O17 | C16 | doub | 1.22Å | 1.18Å | |
| C15 | C16 | sing | 1.48Å | 1.53Å | |
| C15 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | N18 | sing | 1.35Å | 1.45Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.55Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.39Å | 1.45Å | |
| S23 | C19 | sing | 1.77Å | 1.64Å | Aromatic |
| S23 | C22 | sing | 1.76Å | 1.64Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.36Å | Aromatic |
| N34 | C33 | trip | 1.14Å | 1.13Å | |
| C33 | C30 | sing | 1.43Å | 1.53Å | |
| C22 | C24 | sing | 1.51Å | 1.53Å | |
| C22 | N21 | doub | 1.29Å | 1.36Å | Aromatic |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C30 | C31 | doub | 1.40Å | 1.39Å | Aromatic |
| N20 | N21 | sing | 1.26Å | 1.48Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| C08 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.54Å | |
| C27 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | CL07 | sing | 1.74Å | 1.78Å | |
| C06 | N05 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.33Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | N12 | 120.9° | 121.2° |
| C13 | C14 | C15 | 119.4° | 119.1° |
| C14 | C13 | H131 | 119.5° | 119.4° |
| C13 | C14 | H141 | 120.3° | 120.5° |
| C13 | N12 | C11 | 121.3° | 122.2° |
| N12 | C13 | H131 | 119.6° | 119.4° |
| C14 | C15 | C16 | 117.5° | 121.0° |
| C14 | C15 | C10 | 118.2° | 118.1° |
| C15 | C14 | H141 | 120.3° | 120.4° |
| N12 | C11 | C10 | 121.6° | 120.7° |
| N12 | C11 | H111 | 119.2° | 119.6° |
| O17 | C16 | C15 | 119.4° | 119.9° |
| O17 | C16 | N18 | 120.0° | 120.0° |
| C16 | C15 | C10 | 124.3° | 121.0° |
| C15 | C16 | N18 | 120.6° | 120.0° |
| C15 | C10 | C11 | 118.6° | 118.7° |
| C15 | C10 | C09 | 123.4° | 120.6° |
| C16 | N18 | C19 | 122.3° | 120.0° |
| C16 | N18 | H181 | 118.8° | 120.0° |
| C11 | C10 | C09 | 118.0° | 120.6° |
| C10 | C11 | H111 | 119.2° | 119.6° |
| C10 | C09 | C08 | 119.6° | 120.9° |
| C10 | C09 | C03 | 122.0° | 120.9° |
| C28 | C29 | C30 | 120.0° | 119.9° |
| C29 | C28 | C27 | 119.9° | 120.1° |
| C29 | C28 | H281 | 120.0° | 120.0° |
| C28 | C29 | H291 | 120.0° | 120.1° |
| C29 | C30 | C33 | 120.4° | 120.1° |
| C29 | C30 | C31 | 120.1° | 119.7° |
| C30 | C29 | H291 | 120.0° | 120.1° |
| N18 | C19 | S23 | 128.8° | 126.2° |
| N18 | C19 | N20 | 120.8° | 126.2° |
| C19 | N18 | H181 | 118.9° | 120.0° |
| C19 | S23 | C22 | 96.9° | 88.9° |
| S23 | C19 | N20 | 110.4° | 107.7° |
| S23 | C22 | C24 | 127.6° | 126.1° |
| S23 | C22 | N21 | 110.6° | 107.9° |
| C28 | C27 | C26 | 121.3° | 119.9° |
| C28 | C27 | C32 | 119.9° | 120.3° |
| C27 | C28 | H281 | 120.0° | 119.9° |
| C19 | N20 | N21 | 111.3° | 117.7° |
| N34 | C33 | C30 | 179.8° | 180.0° |
| C33 | C30 | C31 | 119.6° | 120.2° |
| C24 | C22 | N21 | 121.8° | 126.0° |
| C22 | C24 | C26 | 131.1° | 117.5° |
| C22 | C24 | C25 | 81.9° | 117.5° |
| C22 | C24 | H241 | 110.8° | 115.6° |
| C22 | N21 | N20 | 110.8° | 117.9° |
| C26 | C24 | C25 | 60.0° | 60.0° |
| C24 | C26 | C27 | 113.8° | 117.5° |
| C24 | C26 | C25 | 59.9° | 60.0° |
| C26 | C24 | H241 | 110.8° | 117.5° |
| C24 | C26 | H261 | 108.4° | 117.5° |
| C24 | C25 | C26 | 60.1° | 60.0° |
| C25 | C24 | H241 | 110.9° | 117.5° |
| C24 | C25 | H251 | 120.0° | 117.5° |
| C24 | C25 | H252 | 120.0° | 117.5° |
| C30 | C31 | C32 | 120.0° | 119.9° |
| C30 | C31 | H311 | 120.0° | 120.1° |
| C08 | C09 | C03 | 118.4° | 118.1° |
| C09 | C08 | C06 | 119.1° | 119.1° |
| C09 | C08 | H081 | 120.4° | 120.4° |
| C09 | C03 | O02 | 120.1° | 120.6° |
| C09 | C03 | C04 | 118.9° | 118.9° |
| C03 | O02 | C01 | 116.1° | 117.0° |
| O02 | C03 | C04 | 120.9° | 120.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.4° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.5° |
| C08 | C06 | CL07 | 119.5° | 119.5° |
| C08 | C06 | N05 | 121.1° | 121.0° |
| C06 | C08 | H081 | 120.5° | 120.5° |
| C26 | C27 | C32 | 118.8° | 119.8° |
| C27 | C26 | C25 | 142.7° | 117.5° |
| C27 | C26 | H261 | 108.2° | 115.6° |
| C27 | C32 | C31 | 120.1° | 120.1° |
| C27 | C32 | H321 | 119.9° | 120.0° |
| C03 | C04 | N05 | 120.8° | 120.8° |
| C03 | C04 | H041 | 119.6° | 119.6° |
| C26 | C25 | H251 | 120.0° | 117.4° |
| C26 | C25 | H252 | 120.0° | 117.6° |
| C25 | C26 | H261 | 108.4° | 117.5° |
| C32 | C31 | H311 | 120.0° | 120.1° |
| C31 | C32 | H321 | 119.9° | 119.9° |
| CL07 | C06 | N05 | 119.4° | 119.5° |
| C06 | N05 | C04 | 121.7° | 122.1° |
| N05 | C04 | H041 | 119.6° | 119.6° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | N12 | H131 | 180.0° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C14 | C13 | N12 | C11 | 0.1° | 0.4° |
| C13 | C14 | C15 | C16 | 179.2° | 180.0° |
| C13 | C14 | C15 | C10 | 0.2° | 0.0° |
| N12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | N12 | C11 | C10 | 0.0° | 0.1° |
| C13 | N12 | C11 | H111 | 180.0° | 180.0° |
| N12 | C13 | C14 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | O17 | 30.2° | 180.0° |
| C14 | C15 | C16 | C10 | 179.0° | 180.0° |
| C14 | C15 | C16 | N18 | 148.3° | 0.0° |
| C14 | C15 | C10 | C11 | 0.3° | 0.2° |
| C14 | C15 | C10 | C09 | 179.9° | 180.0° |
| C15 | C14 | C13 | H131 | 180.0° | 180.0° |
| N12 | C11 | C10 | C15 | 0.2° | 0.2° |
| N12 | C11 | C10 | H111 | 180.0° | 180.0° |
| N12 | C11 | C10 | C09 | 180.0° | 179.9° |
| C11 | N12 | C13 | H131 | 179.9° | 180.0° |
| O17 | C16 | C15 | N18 | 178.5° | 180.0° |
| O17 | C16 | C15 | C10 | 150.8° | 0.0° |
| O17 | C16 | N18 | C19 | 0.6° | 0.0° |
| O17 | C16 | N18 | H181 | 179.3° | 180.0° |
| C16 | C15 | C10 | C11 | 179.2° | 179.7° |
| C16 | C15 | C10 | C09 | 0.9° | 0.0° |
| C15 | C16 | N18 | C19 | 177.9° | 180.0° |
| C16 | C15 | C14 | H141 | 0.7° | 0.3° |
| C15 | C16 | N18 | H181 | 2.1° | 0.0° |
| C10 | C15 | C16 | N18 | 30.6° | 180.0° |
| C15 | C10 | C11 | C09 | 179.9° | 179.7° |
| C15 | C10 | C09 | C08 | 116.3° | 115.3° |
| C15 | C10 | C09 | C03 | 63.5° | 64.7° |
| C15 | C10 | C11 | H111 | 179.8° | 179.7° |
| C10 | C15 | C14 | H141 | 179.8° | 179.7° |
| C16 | N18 | C19 | H181 | 180.0° | 180.0° |
| C16 | N18 | C19 | S23 | 20.7° | 179.7° |
| C16 | N18 | C19 | N20 | 157.6° | 0.0° |
| C11 | C10 | C09 | C08 | 63.9° | 65.0° |
| C11 | C10 | C09 | C03 | 116.3° | 115.0° |
| C10 | C09 | C08 | C03 | 179.8° | 180.0° |
| C10 | C09 | C03 | O02 | 0.3° | 0.3° |
| C10 | C09 | C08 | C06 | 180.0° | 180.0° |
| C10 | C09 | C03 | C04 | 180.0° | 180.0° |
| C10 | C09 | C08 | H081 | 0.0° | 0.0° |
| C09 | C10 | C11 | H111 | 0.1° | 0.0° |
| C28 | C29 | C30 | H291 | 180.0° | 180.0° |
| C29 | C28 | C27 | H281 | 180.0° | 180.0° |
| C28 | C29 | C30 | C33 | 179.9° | 180.0° |
| C28 | C29 | C30 | C31 | 0.2° | 0.0° |
| C29 | C28 | C27 | C26 | 179.5° | 180.0° |
| C29 | C28 | C27 | C32 | 0.7° | 0.3° |
| C30 | C29 | C28 | C27 | 0.5° | 0.0° |
| C29 | C30 | C33 | N34 | 173.7° | 80.6° |
| C29 | C30 | C33 | C31 | 179.9° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.2° |
| C30 | C29 | C28 | H281 | 179.5° | 180.0° |
| C29 | C30 | C31 | H311 | 180.0° | 180.0° |
| N18 | C19 | S23 | N20 | 178.4° | 179.7° |
| N18 | C19 | S23 | C22 | 179.0° | 179.9° |
| N18 | C19 | N20 | N21 | 178.8° | 180.0° |
| C19 | S23 | C22 | C24 | 179.5° | 179.9° |
| C19 | S23 | C22 | N21 | 0.7° | 0.3° |
| S23 | C19 | N20 | N21 | 0.3° | 0.3° |
| S23 | C19 | N18 | H181 | 159.3° | 0.3° |
| C22 | S23 | C19 | N20 | 0.5° | 0.3° |
| S23 | C22 | C24 | N21 | 178.7° | 179.7° |
| S23 | C22 | C24 | C26 | 125.3° | 119.6° |
| S23 | C22 | C24 | C25 | 87.9° | 171.7° |
| S23 | C22 | N21 | N20 | 0.6° | 0.3° |
| S23 | C22 | C24 | H241 | 21.5° | 26.0° |
| C28 | C27 | C26 | C24 | 13.4° | 60.3° |
| C28 | C27 | C26 | C32 | 178.8° | 179.7° |
| C28 | C27 | C26 | C25 | 84.3° | 8.3° |
| C28 | C27 | C32 | C31 | 0.6° | 0.5° |
| C28 | C27 | C26 | H261 | 107.1° | 154.1° |
| C27 | C28 | C29 | H291 | 179.5° | 180.0° |
| C28 | C27 | C32 | H321 | 179.4° | 179.7° |
| C19 | N20 | N21 | C22 | 0.2° | 0.0° |
| N20 | C19 | N18 | H181 | 22.5° | 180.0° |
| N34 | C33 | C30 | C31 | 6.4° | 99.4° |
| C33 | C30 | C31 | C32 | 179.9° | 179.8° |
| C33 | C30 | C29 | H291 | 0.1° | 0.0° |
| C33 | C30 | C31 | H311 | 0.1° | 0.0° |
| C22 | C24 | C26 | C25 | 44.1° | 107.5° |
| C22 | C24 | C26 | H241 | 146.8° | 145.0° |
| C22 | C24 | C25 | H241 | 109.3° | 145.1° |
| C24 | C22 | N21 | N20 | 179.5° | 180.0° |
| C22 | C24 | C26 | C27 | 177.4° | 145.0° |
| C22 | C24 | C25 | H251 | 102.4° | 145.0° |
| C22 | C24 | C25 | H252 | 38.6° | 0.1° |
| C22 | C24 | C26 | H261 | 57.0° | 0.0° |
| N21 | C22 | C24 | C26 | 56.0° | 60.0° |
| N21 | C22 | C24 | C25 | 93.5° | 8.6° |
| N21 | C22 | C24 | H241 | 157.2° | 154.3° |
| C26 | C24 | C25 | H241 | 102.7° | 107.4° |
| C24 | C26 | C27 | C25 | 70.9° | 68.6° |
| C24 | C26 | C27 | H261 | 120.5° | 145.6° |
| C24 | C26 | C27 | C32 | 167.8° | 120.0° |
| C24 | C26 | C25 | H261 | 101.0° | 107.5° |
| C26 | C24 | C25 | H251 | 109.5° | 107.4° |
| C26 | C24 | C25 | H252 | 109.5° | 107.6° |
| C24 | C25 | H251 | H252 | 144.6° | 145.7° |
| C30 | C31 | C32 | C27 | 0.2° | 0.5° |
| C30 | C31 | C32 | H311 | 180.0° | 179.8° |
| C31 | C30 | C29 | H291 | 179.8° | 180.0° |
| C30 | C31 | C32 | H321 | 179.8° | 179.7° |
| C08 | C09 | C03 | O02 | 179.9° | 179.7° |
| C09 | C08 | C06 | H081 | 180.0° | 180.0° |
| C08 | C09 | C03 | C04 | 0.2° | 0.0° |
| C09 | C08 | C06 | CL07 | 179.9° | 179.9° |
| C09 | C08 | C06 | N05 | 0.2° | 0.0° |
| C09 | C03 | O02 | C04 | 179.7° | 179.7° |
| C09 | C03 | O02 | C01 | 156.7° | 179.7° |
| C03 | C09 | C08 | C06 | 0.2° | 0.0° |
| C09 | C03 | C04 | N05 | 0.2° | 0.1° |
| C09 | C03 | C04 | H041 | 179.8° | 180.0° |
| C03 | C09 | C08 | H081 | 179.8° | 180.0° |
| O02 | C03 | C04 | N05 | 179.9° | 179.7° |
| C03 | O02 | C01 | H011 | 180.0° | 179.9° |
| C03 | O02 | C01 | H012 | 60.0° | 60.1° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | C04 | H041 | 0.1° | 0.3° |
| C01 | O02 | C03 | C04 | 23.6° | 0.1° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C08 | C06 | CL07 | N05 | 179.9° | 180.0° |
| C08 | C06 | N05 | C04 | 0.1° | 0.0° |
| C27 | C26 | C25 | H261 | 168.6° | 145.1° |
| C26 | C27 | C32 | C31 | 179.4° | 179.8° |
| C27 | C26 | C24 | H241 | 35.7° | 0.0° |
| C27 | C26 | C25 | H251 | 19.1° | 0.0° |
| C27 | C26 | C25 | H252 | 160.1° | 145.1° |
| C26 | C27 | C28 | H281 | 0.5° | 0.0° |
| C26 | C27 | C32 | H321 | 0.6° | 0.0° |
| C32 | C27 | C26 | C25 | 97.0° | 171.4° |
| C27 | C32 | C31 | H321 | 180.0° | 179.8° |
| C32 | C27 | C26 | H261 | 71.6° | 25.6° |
| C32 | C27 | C28 | H281 | 179.3° | 179.7° |
| C27 | C32 | C31 | H311 | 179.8° | 179.7° |
| C03 | C04 | N05 | C06 | 0.1° | 0.1° |
| C03 | C04 | N05 | H041 | 180.0° | 179.9° |
| C26 | C25 | H251 | H252 | 144.7° | 145.7° |
| CL07 | C06 | N05 | C04 | 179.9° | 180.0° |
| CL07 | C06 | C08 | H081 | 0.1° | 0.1° |
| C06 | N05 | C04 | H041 | 179.9° | 180.0° |
| N05 | C06 | C08 | H081 | 179.9° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H131 | C13 | C14 | H141 | 0.0° | 0.3° |
| H241 | C24 | C25 | H251 | 6.9° | 0.0° |
| H241 | C24 | C25 | H252 | 147.8° | 145.0° |
| H241 | C24 | C26 | H261 | 156.2° | 145.0° |
| H251 | C25 | C26 | H261 | 149.5° | 145.1° |
| H252 | C25 | C26 | H261 | 8.5° | 0.0° |
| H281 | C28 | C29 | H291 | 0.5° | 0.0° |
| H311 | C31 | C32 | H321 | 0.2° | 0.0° |
