A1CZY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.49Å | |
| C03 | N02 | sing | 1.47Å | 1.48Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| N05 | C04 | sing | 1.47Å | 1.52Å | |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.41Å | |
| N12 | C11 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| CL15 | C14 | sing | 1.74Å | 1.71Å | |
| C16 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.39Å | 1.44Å | |
| C19 | C18 | sing | 1.38Å | 1.48Å | Aromatic |
| C20 | C19 | doub | 1.34Å | 1.35Å | Aromatic |
| S21 | C20 | sing | 1.71Å | 1.72Å | Aromatic |
| C22 | S21 | sing | 1.76Å | 1.76Å | Aromatic |
| C23 | C22 | sing | 1.42Å | 1.48Å | |
| N24 | C23 | sing | 1.35Å | 1.40Å | |
| O25 | C23 | doub | 1.22Å | 1.24Å | |
| N17 | C16 | sing | 1.39Å | 1.40Å | |
| N26 | C16 | doub | 1.33Å | 1.37Å | Aromatic |
| N10 | C09 | sing | 1.40Å | 1.47Å | |
| C27 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C29 | O28 | sing | 1.43Å | 1.42Å | |
| F30 | C29 | sing | 1.40Å | 1.32Å | |
| F31 | C29 | sing | 1.40Å | 1.30Å | |
| O28 | C27 | sing | 1.36Å | 1.39Å | |
| C32 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C06 | N05 | sing | 1.40Å | 1.49Å | |
| C33 | N05 | sing | 1.47Å | 1.51Å | |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| N02 | C34 | sing | 1.47Å | 1.48Å | |
| C06 | C32 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | N26 | sing | 1.32Å | 1.39Å | Aromatic |
| C18 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 105.2° | 111.0° |
| C01 | N02 | C34 | 105.5° | 111.0° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.4° | 109.5° |
| N02 | C01 | H013 | 109.4° | 109.5° |
| N02 | C03 | C04 | 110.4° | 109.4° |
| C03 | N02 | C34 | 110.3° | 110.9° |
| N02 | C03 | H031 | 109.3° | 109.5° |
| N02 | C03 | H032 | 109.2° | 109.5° |
| C03 | C04 | N05 | 117.9° | 109.3° |
| C04 | C03 | H031 | 109.2° | 109.5° |
| C04 | C03 | H032 | 109.3° | 109.5° |
| C03 | C04 | H041 | 107.3° | 109.5° |
| C03 | C04 | H042 | 107.3° | 109.5° |
| C04 | N05 | C06 | 118.8° | 111.0° |
| C04 | N05 | C33 | 107.2° | 110.9° |
| N05 | C04 | H041 | 107.3° | 109.5° |
| N05 | C04 | H042 | 107.3° | 109.5° |
| C06 | C07 | C08 | 123.1° | 120.1° |
| C07 | C06 | N05 | 125.5° | 120.0° |
| C07 | C06 | C32 | 112.5° | 120.0° |
| C06 | C07 | H071 | 118.5° | 119.9° |
| C07 | C08 | C09 | 125.6° | 120.1° |
| C08 | C07 | H071 | 118.5° | 120.0° |
| C07 | C08 | H081 | 117.2° | 120.0° |
| C08 | C09 | N10 | 120.5° | 120.0° |
| C08 | C09 | C27 | 112.2° | 119.9° |
| C09 | C08 | H081 | 117.2° | 120.0° |
| N10 | C11 | N12 | 117.2° | 119.2° |
| C11 | N10 | C09 | 125.3° | 120.0° |
| N10 | C11 | N26 | 120.8° | 119.1° |
| C11 | N10 | H101 | 117.3° | 120.0° |
| C11 | N12 | C13 | 116.3° | 121.0° |
| N12 | C11 | N26 | 122.0° | 121.7° |
| N12 | C13 | C14 | 124.6° | 119.3° |
| N12 | C13 | H131 | 117.7° | 120.3° |
| C13 | C14 | CL15 | 121.7° | 120.8° |
| C13 | C14 | C16 | 117.9° | 118.4° |
| C14 | C13 | H131 | 117.7° | 120.4° |
| CL15 | C14 | C16 | 120.4° | 120.8° |
| C14 | C16 | N17 | 121.8° | 120.5° |
| C14 | C16 | N26 | 118.5° | 119.1° |
| N17 | C18 | C19 | 119.5° | 123.5° |
| C18 | N17 | C16 | 126.9° | 120.0° |
| N17 | C18 | C22 | 129.6° | 123.5° |
| C18 | N17 | H171 | 116.5° | 120.0° |
| C18 | C19 | C20 | 115.4° | 115.1° |
| C19 | C18 | C22 | 110.9° | 113.0° |
| C18 | C19 | H191 | 122.3° | 122.5° |
| C19 | C20 | S21 | 109.4° | 111.2° |
| C20 | C19 | H191 | 122.3° | 122.4° |
| C19 | C20 | H201 | 125.3° | 124.5° |
| C20 | S21 | C22 | 94.6° | 91.7° |
| S21 | C20 | H201 | 125.3° | 124.4° |
| S21 | C22 | C23 | 123.8° | 125.5° |
| S21 | C22 | C18 | 109.8° | 109.0° |
| C22 | C23 | N24 | 126.5° | 120.0° |
| C22 | C23 | O25 | 117.3° | 120.0° |
| C23 | C22 | C18 | 126.4° | 125.5° |
| N24 | C23 | O25 | 116.2° | 120.0° |
| C23 | N24 | H241 | 120.0° | 120.0° |
| C23 | N24 | H242 | 120.0° | 120.0° |
| N17 | C16 | N26 | 119.7° | 120.5° |
| C16 | N17 | H171 | 116.6° | 120.0° |
| C16 | N26 | C11 | 120.6° | 120.6° |
| N10 | C09 | C27 | 127.3° | 120.0° |
| C09 | N10 | H101 | 117.4° | 120.0° |
| C09 | C27 | O28 | 117.4° | 120.0° |
| C09 | C27 | C32 | 122.1° | 119.9° |
| O28 | C29 | F30 | 107.7° | 109.5° |
| O28 | C29 | F31 | 109.4° | 109.5° |
| C29 | O28 | C27 | 119.7° | 116.9° |
| O28 | C29 | H291 | 109.9° | 109.4° |
| F30 | C29 | F31 | 106.0° | 109.5° |
| F30 | C29 | H291 | 111.6° | 109.4° |
| F31 | C29 | H291 | 112.0° | 109.5° |
| O28 | C27 | C32 | 120.4° | 120.1° |
| C27 | C32 | C06 | 124.6° | 120.0° |
| C27 | C32 | H321 | 117.7° | 120.0° |
| C06 | N05 | C33 | 120.1° | 111.0° |
| N05 | C06 | C32 | 122.1° | 120.0° |
| N05 | C33 | C34 | 117.1° | 109.4° |
| N05 | C33 | H331 | 107.5° | 109.5° |
| N05 | C33 | H332 | 107.5° | 109.4° |
| C33 | C34 | N02 | 110.3° | 109.4° |
| C34 | C33 | H331 | 107.5° | 109.5° |
| C34 | C33 | H332 | 107.5° | 109.5° |
| C33 | C34 | H341 | 109.2° | 109.4° |
| C33 | C34 | H342 | 109.3° | 109.5° |
| N02 | C34 | H341 | 109.3° | 109.5° |
| N02 | C34 | H342 | 109.2° | 109.5° |
| C06 | C32 | H321 | 117.7° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H241 | N24 | H242 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C34 | 113.3° | 123.9° |
| C01 | N02 | C03 | C04 | 171.0° | 176.8° |
| C01 | N02 | C34 | C33 | 172.2° | 176.8° |
| N02 | C01 | H011 | H012 | 120.0° | 120.1° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 68.9° | 63.3° |
| C01 | N02 | C03 | H032 | 50.8° | 56.8° |
| C01 | N02 | C34 | H341 | 67.7° | 56.8° |
| C01 | N02 | C34 | H342 | 52.0° | 63.3° |
| N02 | C03 | C04 | H031 | 120.1° | 119.9° |
| N02 | C03 | C04 | H032 | 120.1° | 120.0° |
| N02 | C03 | C04 | N05 | 52.4° | 58.4° |
| C03 | N02 | C34 | C33 | 59.0° | 59.3° |
| C03 | N02 | C01 | H011 | 180.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 180.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.0° |
| N02 | C03 | H031 | H032 | 119.6° | 120.1° |
| N02 | C03 | C04 | H041 | 68.8° | 61.6° |
| N02 | C03 | C04 | H042 | 173.6° | 178.4° |
| C03 | N02 | C34 | H341 | 179.2° | 179.3° |
| C03 | N02 | C34 | H342 | 61.1° | 60.7° |
| C03 | C04 | N05 | H041 | 121.2° | 120.0° |
| C03 | C04 | N05 | H042 | 121.2° | 120.0° |
| C03 | C04 | N05 | C06 | 175.7° | 176.8° |
| C03 | C04 | N05 | C33 | 43.9° | 59.3° |
| C04 | C03 | N02 | C34 | 57.7° | 59.3° |
| C04 | C03 | H031 | H032 | 119.6° | 120.1° |
| C03 | C04 | H041 | H042 | 116.2° | 120.1° |
| C04 | N05 | C06 | C07 | 17.1° | 123.5° |
| C04 | N05 | C06 | C33 | 135.1° | 123.8° |
| C04 | N05 | C33 | C34 | 44.9° | 59.3° |
| C04 | N05 | C06 | C32 | 162.6° | 56.2° |
| N05 | C04 | C03 | H031 | 172.5° | 61.5° |
| N05 | C04 | C03 | H032 | 67.7° | 178.4° |
| N05 | C04 | H041 | H042 | 116.2° | 120.0° |
| C04 | N05 | C33 | H331 | 76.1° | 179.3° |
| C04 | N05 | C33 | H332 | 166.0° | 60.7° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C07 | C06 | C32 | C27 | 0.5° | 0.5° |
| C07 | C06 | N05 | C32 | 179.7° | 179.7° |
| C07 | C06 | N05 | C33 | 152.2° | 0.3° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C07 | C06 | C32 | H321 | 179.5° | 179.7° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | N10 | 179.3° | 180.0° |
| C07 | C08 | C09 | C27 | 0.3° | 0.0° |
| C08 | C07 | C06 | N05 | 179.9° | 180.0° |
| C08 | C07 | C06 | C32 | 0.5° | 0.3° |
| C08 | C09 | N10 | C11 | 41.4° | 31.0° |
| C08 | C09 | N10 | C27 | 178.8° | 179.9° |
| C08 | C09 | C27 | O28 | 179.5° | 180.0° |
| C08 | C09 | C27 | C32 | 0.3° | 0.3° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C09 | N10 | H101 | 138.6° | 149.0° |
| N10 | C11 | N12 | N26 | 179.5° | 180.0° |
| N10 | C11 | N12 | C13 | 179.5° | 180.0° |
| N10 | C11 | N26 | C16 | 179.7° | 180.0° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | C27 | 137.4° | 149.1° |
| C11 | N12 | C13 | C14 | 0.1° | 0.1° |
| N12 | C11 | N26 | C16 | 0.3° | 0.0° |
| N12 | C11 | N10 | C09 | 173.9° | 5.9° |
| C11 | N12 | C13 | H131 | 179.9° | 180.0° |
| N12 | C11 | N10 | H101 | 6.1° | 174.1° |
| N12 | C13 | C14 | H131 | 180.0° | 180.0° |
| N12 | C13 | C14 | CL15 | 180.0° | 179.8° |
| N12 | C13 | C14 | C16 | 0.1° | 0.1° |
| C13 | N12 | C11 | N26 | 0.1° | 0.0° |
| C13 | C14 | CL15 | C16 | 179.9° | 179.9° |
| C13 | C14 | C16 | N17 | 180.0° | 180.0° |
| C13 | C14 | C16 | N26 | 0.1° | 0.1° |
| CL15 | C14 | C16 | N17 | 0.1° | 0.2° |
| CL15 | C14 | C16 | N26 | 179.8° | 179.7° |
| CL15 | C14 | C13 | H131 | 0.0° | 0.2° |
| C14 | C16 | N17 | C18 | 165.4° | 176.7° |
| C14 | C16 | N17 | N26 | 179.9° | 179.9° |
| C14 | C16 | N26 | C11 | 0.3° | 0.1° |
| C16 | C14 | C13 | H131 | 179.9° | 179.9° |
| C14 | C16 | N17 | H171 | 14.6° | 3.3° |
| N17 | C18 | C19 | C22 | 179.2° | 179.8° |
| N17 | C18 | C19 | C20 | 179.5° | 180.0° |
| N17 | C18 | C22 | S21 | 179.2° | 179.8° |
| N17 | C18 | C22 | C23 | 1.1° | 0.0° |
| C18 | N17 | C16 | H171 | 180.0° | 179.9° |
| C18 | N17 | C16 | N26 | 14.5° | 3.3° |
| N17 | C18 | C19 | H191 | 0.5° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | S21 | 0.3° | 0.1° |
| C19 | C18 | C22 | S21 | 0.2° | 0.4° |
| C19 | C18 | C22 | C23 | 179.9° | 179.8° |
| C19 | C18 | N17 | C16 | 44.2° | 10.1° |
| C18 | C19 | C20 | H201 | 179.7° | 180.0° |
| C19 | C18 | N17 | H171 | 135.8° | 170.0° |
| C19 | C20 | S21 | H201 | 180.0° | 179.9° |
| C19 | C20 | S21 | C22 | 0.1° | 0.2° |
| C20 | C19 | C18 | C22 | 0.3° | 0.2° |
| C20 | S21 | C22 | C23 | 179.7° | 179.8° |
| C20 | S21 | C22 | C18 | 0.0° | 0.3° |
| S21 | C20 | C19 | H191 | 179.7° | 180.0° |
| S21 | C22 | C23 | C18 | 179.7° | 179.9° |
| S21 | C22 | C23 | N24 | 27.8° | 0.2° |
| S21 | C22 | C23 | O25 | 152.3° | 179.8° |
| C22 | S21 | C20 | H201 | 179.9° | 179.9° |
| C22 | C23 | N24 | O25 | 179.9° | 180.0° |
| C22 | C23 | N24 | H241 | 179.9° | 0.1° |
| C22 | C23 | N24 | H242 | 0.1° | 179.9° |
| N24 | C23 | C22 | C18 | 152.5° | 179.9° |
| C23 | N24 | H241 | H242 | 180.0° | 179.8° |
| O25 | C23 | C22 | C18 | 27.4° | 0.0° |
| O25 | C23 | N24 | H241 | 0.0° | 179.9° |
| O25 | C23 | N24 | H242 | 180.0° | 0.1° |
| N17 | C16 | N26 | C11 | 179.8° | 180.0° |
| C16 | N17 | C18 | C22 | 134.8° | 169.7° |
| N26 | C16 | N17 | H171 | 165.5° | 176.8° |
| N10 | C09 | C27 | O28 | 0.5° | 0.1° |
| N10 | C09 | C27 | C32 | 179.2° | 179.8° |
| C09 | N10 | C11 | N26 | 5.5° | 174.1° |
| N10 | C09 | C08 | H081 | 0.7° | 0.1° |
| C09 | C27 | O28 | C29 | 132.1° | 180.0° |
| C09 | C27 | O28 | C32 | 179.7° | 179.7° |
| C09 | C27 | C32 | C06 | 0.1° | 0.5° |
| C27 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C27 | C32 | H321 | 179.9° | 179.7° |
| C27 | C09 | N10 | H101 | 42.5° | 30.9° |
| O28 | C29 | F30 | F31 | 117.0° | 120.1° |
| O28 | C29 | F30 | H291 | 120.7° | 119.9° |
| O28 | C29 | F31 | H291 | 122.2° | 120.0° |
| C29 | O28 | C27 | C32 | 48.2° | 0.3° |
| F30 | C29 | F31 | H291 | 121.9° | 120.0° |
| F30 | C29 | O28 | C27 | 36.8° | 60.1° |
| F31 | C29 | O28 | C27 | 78.0° | 60.0° |
| O28 | C27 | C32 | C06 | 179.9° | 179.8° |
| C27 | O28 | C29 | H291 | 158.6° | 180.0° |
| O28 | C27 | C32 | H321 | 0.2° | 0.0° |
| C27 | C32 | C06 | N05 | 179.8° | 179.8° |
| C27 | C32 | C06 | H321 | 180.0° | 179.8° |
| C06 | N05 | C33 | C34 | 175.4° | 176.8° |
| C06 | N05 | C04 | H041 | 63.1° | 63.2° |
| C06 | N05 | C04 | H042 | 54.5° | 56.8° |
| N05 | C06 | C07 | H071 | 0.1° | 0.0° |
| N05 | C06 | C32 | H321 | 0.2° | 0.0° |
| C06 | N05 | C33 | H331 | 63.5° | 56.8° |
| C06 | N05 | C33 | H332 | 54.3° | 63.2° |
| N05 | C33 | C34 | H331 | 121.1° | 120.0° |
| N05 | C33 | C34 | H332 | 121.1° | 119.9° |
| N05 | C33 | C34 | N02 | 55.0° | 58.4° |
| C33 | N05 | C06 | C32 | 27.5° | 180.0° |
| C33 | N05 | C04 | H041 | 77.2° | 60.7° |
| C33 | N05 | C04 | H042 | 165.1° | 179.3° |
| N05 | C33 | H331 | H332 | 116.6° | 120.0° |
| N05 | C33 | C34 | H341 | 175.1° | 178.4° |
| N05 | C33 | C34 | H342 | 65.2° | 61.6° |
| C33 | C34 | N02 | H341 | 120.1° | 119.9° |
| C33 | C34 | N02 | H342 | 120.1° | 120.0° |
| C34 | C33 | H331 | H332 | 116.5° | 120.1° |
| C33 | C34 | H341 | H342 | 119.6° | 120.0° |
| C34 | N02 | C01 | H011 | 63.4° | 176.2° |
| C34 | N02 | C01 | H012 | 56.6° | 56.2° |
| C34 | N02 | C01 | H013 | 176.6° | 63.8° |
| C34 | N02 | C03 | H031 | 177.8° | 60.6° |
| C34 | N02 | C03 | H032 | 62.5° | 179.3° |
| N02 | C34 | C33 | H331 | 66.1° | 178.4° |
| N02 | C34 | C33 | H332 | 176.0° | 61.5° |
| N02 | C34 | H341 | H342 | 119.6° | 120.1° |
| C32 | C06 | C07 | H071 | 179.6° | 179.8° |
| N26 | C11 | N10 | H101 | 174.5° | 5.9° |
| C22 | C18 | C19 | H191 | 179.7° | 179.8° |
| C22 | C18 | N17 | H171 | 45.2° | 10.2° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H031 | C03 | C04 | H041 | 51.3° | 178.5° |
| H031 | C03 | C04 | H042 | 66.3° | 58.4° |
| H032 | C03 | C04 | H041 | 171.1° | 58.4° |
| H032 | C03 | C04 | H042 | 53.5° | 61.7° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H191 | C19 | C20 | H201 | 0.3° | 0.1° |
| H331 | C33 | C34 | H341 | 54.0° | 61.7° |
| H331 | C33 | C34 | H342 | 173.8° | 58.4° |
| H332 | C33 | C34 | H341 | 63.8° | 58.5° |
| H332 | C33 | C34 | H342 | 55.9° | 178.5° |






