A1CJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.45Å | 1.40Å | |
| C03 | O02 | sing | 1.34Å | 1.40Å | |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C05 | C03 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | sing | 1.51Å | 1.54Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| O13 | C12 | sing | 1.43Å | 1.41Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| N14 | C11 | sing | 1.47Å | 1.43Å | |
| C15 | N14 | sing | 1.35Å | 1.43Å | |
| O16 | C15 | doub | 1.22Å | 1.18Å | |
| C17 | C15 | sing | 1.43Å | 1.50Å | |
| C18 | C17 | trip | 1.17Å | 1.15Å | |
| C19 | C18 | sing | 1.43Å | 1.50Å | |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | N24 | sing | 1.35Å | 1.42Å | |
| O26 | C25 | doub | 1.21Å | 1.19Å | |
| C27 | C25 | sing | 1.48Å | 1.51Å | |
| N28 | C27 | doub | 1.31Å | 1.32Å | Aromatic |
| O29 | N28 | sing | 1.21Å | 1.36Å | Aromatic |
| C30 | O29 | sing | 1.34Å | 1.31Å | Aromatic |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| C32 | C30 | doub | 1.35Å | 1.36Å | Aromatic |
| N24 | C23 | sing | 1.40Å | 1.42Å | |
| C33 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C34 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.37Å | Aromatic |
| CL36 | C35 | sing | 1.74Å | 1.76Å | |
| C06 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C33 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C32 | sing | 1.42Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.1° | 117.0° |
| O02 | C01 | H012 | 109.5° | 109.4° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| O02 | C01 | H013 | 109.5° | 109.4° |
| O02 | C03 | O04 | 119.2° | 120.0° |
| O02 | C03 | C05 | 118.6° | 120.0° |
| O04 | C03 | C05 | 122.3° | 120.0° |
| C03 | C05 | C06 | 113.9° | 109.5° |
| C03 | C05 | H052 | 108.3° | 109.5° |
| C03 | C05 | H051 | 108.4° | 109.5° |
| C05 | C06 | C07 | 122.3° | 120.0° |
| C05 | C06 | C35 | 118.4° | 120.0° |
| C06 | C05 | H052 | 108.4° | 109.5° |
| C06 | C05 | H051 | 108.3° | 109.4° |
| C06 | C07 | C08 | 119.3° | 120.0° |
| C07 | C06 | C35 | 119.2° | 119.9° |
| C06 | C07 | H071 | 120.4° | 120.0° |
| C07 | C08 | C09 | 120.1° | 120.0° |
| C08 | C07 | H071 | 120.4° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C10 | 121.1° | 120.0° |
| C08 | C09 | C34 | 120.5° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| C10 | C11 | C12 | 107.1° | 109.5° |
| C10 | C11 | N14 | 105.7° | 109.5° |
| C11 | C10 | C09 | 111.5° | 109.4° |
| C11 | C10 | H101 | 109.0° | 109.5° |
| C11 | C10 | H102 | 109.0° | 109.4° |
| C10 | C11 | H111 | 111.9° | 109.5° |
| O13 | C12 | C11 | 112.4° | 109.4° |
| O13 | C12 | H122 | 108.7° | 109.5° |
| O13 | C12 | H121 | 108.7° | 109.5° |
| C12 | O13 | H131 | 109.5° | 113.9° |
| C12 | C11 | N14 | 107.4° | 109.5° |
| C12 | C11 | H111 | 111.4° | 109.4° |
| C11 | C12 | H122 | 108.7° | 109.5° |
| C11 | C12 | H121 | 108.7° | 109.5° |
| C11 | N14 | C15 | 120.1° | 120.0° |
| N14 | C11 | H111 | 113.1° | 109.5° |
| C11 | N14 | H141 | 120.0° | 120.0° |
| N14 | C15 | O16 | 124.0° | 120.0° |
| N14 | C15 | C17 | 118.7° | 120.0° |
| C15 | N14 | H141 | 119.9° | 120.0° |
| O16 | C15 | C17 | 117.2° | 120.0° |
| C15 | C17 | C18 | 171.5° | 179.9° |
| C17 | C18 | C19 | 169.7° | 179.9° |
| C18 | C19 | C20 | 115.0° | 120.1° |
| C18 | C19 | C33 | 122.8° | 120.2° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C20 | C19 | C33 | 122.2° | 119.7° |
| C19 | C20 | H201 | 119.7° | 120.0° |
| C20 | C21 | C22 | 118.4° | 120.3° |
| C21 | C20 | H201 | 119.7° | 120.0° |
| C20 | C21 | H211 | 120.9° | 119.9° |
| C21 | C22 | C23 | 120.2° | 120.2° |
| C22 | C21 | H211 | 120.8° | 119.8° |
| C21 | C22 | H221 | 119.9° | 119.9° |
| C22 | C23 | N24 | 115.0° | 120.0° |
| C22 | C23 | C33 | 122.5° | 120.0° |
| C23 | C22 | H221 | 119.9° | 119.9° |
| N24 | C25 | O26 | 124.7° | 120.0° |
| N24 | C25 | C27 | 110.5° | 120.0° |
| C25 | N24 | C23 | 124.5° | 120.0° |
| C25 | N24 | H241 | 117.8° | 120.0° |
| O26 | C25 | C27 | 124.8° | 120.0° |
| C25 | C27 | N28 | 125.4° | 126.9° |
| C25 | C27 | C32 | 125.6° | 126.9° |
| C27 | N28 | O29 | 106.0° | 111.5° |
| N28 | C27 | C32 | 109.0° | 106.1° |
| N28 | O29 | C30 | 111.7° | 111.8° |
| O29 | C30 | C31 | 125.7° | 126.7° |
| O29 | C30 | C32 | 107.0° | 106.7° |
| C31 | C30 | C32 | 127.4° | 126.7° |
| C30 | C31 | H313 | 109.5° | 109.5° |
| C30 | C31 | H311 | 109.5° | 109.5° |
| C30 | C31 | H312 | 109.5° | 109.5° |
| C30 | C32 | C27 | 106.3° | 103.9° |
| C30 | C32 | H321 | 126.9° | 128.0° |
| N24 | C23 | C33 | 122.5° | 120.0° |
| C23 | N24 | H241 | 117.8° | 120.0° |
| C23 | C33 | C19 | 116.3° | 119.8° |
| C23 | C33 | H331 | 121.9° | 120.1° |
| C10 | C09 | C34 | 118.4° | 120.0° |
| C09 | C10 | H101 | 109.0° | 109.5° |
| C09 | C10 | H102 | 109.0° | 109.5° |
| C09 | C34 | C35 | 119.2° | 120.0° |
| C09 | C34 | H341 | 120.4° | 120.0° |
| C34 | C35 | CL36 | 117.0° | 120.0° |
| C34 | C35 | C06 | 121.8° | 120.0° |
| C35 | C34 | H341 | 120.5° | 120.0° |
| CL36 | C35 | C06 | 121.2° | 120.0° |
| C19 | C33 | H331 | 121.9° | 120.1° |
| C27 | C32 | H321 | 126.8° | 128.1° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H313 | C31 | H311 | 109.5° | 109.5° |
| H313 | C31 | H312 | 109.5° | 109.4° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O04 | 32.3° | 0.0° |
| C01 | O02 | C03 | C05 | 149.0° | 180.0° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 119.9° |
| O02 | C03 | O04 | C05 | 178.7° | 180.0° |
| O02 | C03 | C05 | C06 | 114.1° | 180.0° |
| C03 | O02 | C01 | H012 | 180.0° | 180.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | C05 | H052 | 125.3° | 60.0° |
| O02 | C03 | C05 | H051 | 6.6° | 60.1° |
| O04 | C03 | C05 | C06 | 67.2° | 0.0° |
| O04 | C03 | C05 | H052 | 53.4° | 120.0° |
| O04 | C03 | C05 | H051 | 172.1° | 119.9° |
| C03 | C05 | C06 | H052 | 120.6° | 120.0° |
| C03 | C05 | C06 | H051 | 120.7° | 120.0° |
| C03 | C05 | C06 | C07 | 75.3° | 95.0° |
| C03 | C05 | C06 | C35 | 105.8° | 85.0° |
| C03 | C05 | H052 | H051 | 118.0° | 120.0° |
| C05 | C06 | C07 | C35 | 178.9° | 180.0° |
| C05 | C06 | C07 | C08 | 179.9° | 180.0° |
| C05 | C06 | C35 | C34 | 179.7° | 179.9° |
| C05 | C06 | C35 | CL36 | 0.1° | 0.0° |
| C06 | C05 | H052 | H051 | 118.0° | 120.0° |
| C05 | C06 | C07 | H071 | 0.1° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.3° | 0.0° |
| C07 | C06 | C35 | C34 | 0.8° | 0.0° |
| C07 | C06 | C35 | CL36 | 179.0° | 180.0° |
| C07 | C06 | C05 | H052 | 45.4° | 145.0° |
| C07 | C06 | C05 | H051 | 164.1° | 25.0° |
| C06 | C07 | C08 | H081 | 178.7° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 178.3° | 179.7° |
| C07 | C08 | C09 | C34 | 0.9° | 0.0° |
| C08 | C07 | C06 | C35 | 1.2° | 0.0° |
| C08 | C09 | C10 | C11 | 88.8° | 90.3° |
| C08 | C09 | C10 | C34 | 179.3° | 179.7° |
| C08 | C09 | C34 | C35 | 0.5° | 0.0° |
| C08 | C09 | C10 | H101 | 150.9° | 149.7° |
| C08 | C09 | C10 | H102 | 31.5° | 29.7° |
| C08 | C09 | C34 | H341 | 179.5° | 179.8° |
| C09 | C08 | C07 | H071 | 178.7° | 180.0° |
| C10 | C11 | C12 | O13 | 164.6° | 55.0° |
| C10 | C11 | C12 | N14 | 113.0° | 120.0° |
| C10 | C11 | C12 | H111 | 122.7° | 120.0° |
| C10 | C11 | N14 | H111 | 122.7° | 120.1° |
| C10 | C11 | N14 | C15 | 160.9° | 155.0° |
| C11 | C10 | C09 | H101 | 120.3° | 120.0° |
| C11 | C10 | C09 | H102 | 120.3° | 119.9° |
| C11 | C10 | C09 | C34 | 91.9° | 90.1° |
| C11 | C10 | H101 | H102 | 119.1° | 120.0° |
| C10 | C11 | C12 | H122 | 44.2° | 175.0° |
| C10 | C11 | C12 | H121 | 75.0° | 65.0° |
| C10 | C11 | N14 | H141 | 19.1° | 24.9° |
| O13 | C12 | C11 | H122 | 120.5° | 119.9° |
| O13 | C12 | C11 | H121 | 120.4° | 120.1° |
| O13 | C12 | C11 | N14 | 51.6° | 65.0° |
| O13 | C12 | C11 | H111 | 72.7° | 175.0° |
| O13 | C12 | H122 | H121 | 118.6° | 120.1° |
| C12 | C11 | N14 | H111 | 123.3° | 120.0° |
| C12 | C11 | N14 | C15 | 85.1° | 85.0° |
| C12 | C11 | C10 | C09 | 170.6° | 175.0° |
| C12 | C11 | C10 | H101 | 69.1° | 65.0° |
| C12 | C11 | C10 | H102 | 50.3° | 55.0° |
| C11 | C12 | H122 | H121 | 118.7° | 120.0° |
| C12 | C11 | N14 | H141 | 94.9° | 95.1° |
| C11 | C12 | O13 | H131 | 3.4° | 180.0° |
| C11 | N14 | C15 | H141 | 180.0° | 179.9° |
| C11 | N14 | C15 | O16 | 3.3° | 0.0° |
| C11 | N14 | C15 | C17 | 174.3° | 179.9° |
| N14 | C11 | C10 | C09 | 75.2° | 65.0° |
| N14 | C11 | C10 | H101 | 45.1° | 55.0° |
| N14 | C11 | C10 | H102 | 164.5° | 175.0° |
| N14 | C11 | C12 | H122 | 68.9° | 55.0° |
| N14 | C11 | C12 | H121 | 172.0° | 175.0° |
| N14 | C15 | O16 | C17 | 177.6° | 180.0° |
| N14 | C15 | C17 | C18 | 170.0° | 122.8° |
| C15 | N14 | C11 | H111 | 38.2° | 34.9° |
| O16 | C15 | C17 | C18 | 7.8° | 57.2° |
| O16 | C15 | N14 | H141 | 176.8° | 180.0° |
| C15 | C17 | C18 | C19 | 26.7° | 133.1° |
| C17 | C15 | N14 | H141 | 5.6° | 0.0° |
| C17 | C18 | C19 | C20 | 2.9° | 103.8° |
| C17 | C18 | C19 | C33 | 175.8° | 76.0° |
| C18 | C19 | C20 | C33 | 178.7° | 179.8° |
| C18 | C19 | C20 | C21 | 179.0° | 180.0° |
| C18 | C19 | C33 | C23 | 179.1° | 179.7° |
| C18 | C19 | C20 | H201 | 1.0° | 0.0° |
| C18 | C19 | C33 | H331 | 0.9° | 0.1° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C33 | C23 | 0.5° | 0.5° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | C19 | C33 | H331 | 179.5° | 179.7° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C20 | C19 | C33 | 0.3° | 0.2° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 179.6° | 180.0° |
| C21 | C22 | C23 | C33 | 0.1° | 0.3° |
| C22 | C21 | C20 | H201 | 180.0° | 180.0° |
| C22 | C23 | N24 | C25 | 157.7° | 146.7° |
| C22 | C23 | N24 | C33 | 179.7° | 179.7° |
| C22 | C23 | C33 | C19 | 0.5° | 0.5° |
| C23 | C22 | C21 | H211 | 179.9° | 179.9° |
| C22 | C23 | C33 | H331 | 179.5° | 179.7° |
| C22 | C23 | N24 | H241 | 22.3° | 33.3° |
| N24 | C25 | O26 | C27 | 179.2° | 180.0° |
| N24 | C25 | C27 | N28 | 143.8° | 0.2° |
| C25 | N24 | C23 | H241 | 180.0° | 180.0° |
| C25 | N24 | C23 | C33 | 22.5° | 33.5° |
| N24 | C25 | C27 | C32 | 33.6° | 180.0° |
| O26 | C25 | C27 | N28 | 35.5° | 179.7° |
| O26 | C25 | N24 | C23 | 0.1° | 5.3° |
| O26 | C25 | C27 | C32 | 147.1° | 0.0° |
| O26 | C25 | N24 | H241 | 179.9° | 174.7° |
| C25 | C27 | N28 | C32 | 177.7° | 179.8° |
| C25 | C27 | N28 | O29 | 178.6° | 180.0° |
| C25 | C27 | C32 | C30 | 178.6° | 180.0° |
| C27 | C25 | N24 | C23 | 179.4° | 174.7° |
| C25 | C27 | C32 | H321 | 1.4° | 0.0° |
| C27 | C25 | N24 | H241 | 0.6° | 5.2° |
| C27 | N28 | O29 | C30 | 0.6° | 0.1° |
| N28 | C27 | C32 | C30 | 0.8° | 0.2° |
| N28 | C27 | C32 | H321 | 179.2° | 179.8° |
| N28 | O29 | C30 | C31 | 179.1° | 179.9° |
| N28 | O29 | C30 | C32 | 0.1° | 0.1° |
| O29 | N28 | C27 | C32 | 0.9° | 0.2° |
| O29 | C30 | C31 | C32 | 178.8° | 180.0° |
| O29 | C30 | C32 | C27 | 0.4° | 0.2° |
| O29 | C30 | C31 | H313 | 0.0° | 0.1° |
| O29 | C30 | C31 | H311 | 120.0° | 120.0° |
| O29 | C30 | C31 | H312 | 120.0° | 120.0° |
| O29 | C30 | C32 | H321 | 179.6° | 179.9° |
| C31 | C30 | C32 | C27 | 178.6° | 179.8° |
| C30 | C31 | H313 | H311 | 120.0° | 120.1° |
| C30 | C31 | H313 | H312 | 120.0° | 120.0° |
| C30 | C31 | H311 | H312 | 120.0° | 120.0° |
| C31 | C30 | C32 | H321 | 1.5° | 0.1° |
| C30 | C32 | C27 | H321 | 180.0° | 180.0° |
| C32 | C30 | C31 | H313 | 178.8° | 179.9° |
| C32 | C30 | C31 | H311 | 61.2° | 60.0° |
| C32 | C30 | C31 | H312 | 58.8° | 60.0° |
| N24 | C23 | C33 | C19 | 179.3° | 179.7° |
| N24 | C23 | C22 | H221 | 0.4° | 0.0° |
| N24 | C23 | C33 | H331 | 0.7° | 0.1° |
| C23 | C33 | C19 | H331 | 180.0° | 179.8° |
| C33 | C23 | C22 | H221 | 179.9° | 179.7° |
| C33 | C23 | N24 | H241 | 157.5° | 146.5° |
| C10 | C09 | C34 | C35 | 178.8° | 179.7° |
| C09 | C10 | H101 | H102 | 119.1° | 120.1° |
| C09 | C10 | C11 | H111 | 48.3° | 55.0° |
| C10 | C09 | C34 | H341 | 1.2° | 0.1° |
| C10 | C09 | C08 | H081 | 1.6° | 0.2° |
| C09 | C34 | C35 | H341 | 180.0° | 179.8° |
| C09 | C34 | C35 | CL36 | 179.3° | 179.9° |
| C09 | C34 | C35 | C06 | 0.5° | 0.1° |
| C34 | C09 | C10 | H101 | 28.4° | 29.9° |
| C34 | C09 | C10 | H102 | 147.8° | 150.0° |
| C34 | C09 | C08 | H081 | 179.1° | 179.9° |
| C34 | C35 | CL36 | C06 | 179.8° | 180.0° |
| CL36 | C35 | C34 | H341 | 0.6° | 0.2° |
| C06 | C35 | C34 | H341 | 179.5° | 179.8° |
| C35 | C06 | C05 | H052 | 133.5° | 35.0° |
| C35 | C06 | C05 | H051 | 14.8° | 155.0° |
| C35 | C06 | C07 | H071 | 178.8° | 180.0° |
| C33 | C19 | C20 | H201 | 179.7° | 179.8° |
| H101 | C10 | C11 | H111 | 168.6° | 175.0° |
| H102 | C10 | C11 | H111 | 72.0° | 65.0° |
| H111 | C11 | C12 | H122 | 166.8° | 65.0° |
| H111 | C11 | C12 | H121 | 47.7° | 55.0° |
| H111 | C11 | N14 | H141 | 141.8° | 145.0° |
| H122 | C12 | O13 | H131 | 123.8° | 60.1° |
| H121 | C12 | O13 | H131 | 117.1° | 59.9° |
| H201 | C20 | C21 | H211 | 0.0° | 0.0° |
| H211 | C21 | C22 | H221 | 0.1° | 0.0° |
| H313 | C31 | H311 | H312 | 120.0° | 119.9° |
| H012 | C01 | H011 | H013 | 120.0° | 120.1° |
| H071 | C07 | C08 | H081 | 1.3° | 0.1° |
