32R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
P11 | C3 | sing | 1.82Å | 1.87Å | |
P11 | C11 | sing | 1.82Å | 1.78Å | |
P11 | O12 | doub | 1.48Å | 1.54Å | |
P11 | O13 | sing | 1.61Å | 1.59Å | |
C1 | C3 | sing | 1.53Å | 1.56Å | |
C1 | C6 | sing | 1.53Å | 1.57Å | |
C3 | N10 | sing | 1.47Å | 1.50Å | |
C6 | C8 | sing | 1.51Å | 1.53Å | |
C8 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
C11 | C13 | sing | 1.53Å | 1.58Å | |
C13 | C15 | sing | 1.51Å | 1.50Å | |
C13 | C16 | sing | 1.53Å | 1.50Å | |
C15 | O23 | doub | 1.21Å | 1.32Å | |
C15 | O24 | sing | 1.34Å | 1.27Å | |
C16 | C18 | sing | 1.51Å | 1.53Å | |
C17 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
C18 | C36 | doub | 1.38Å | 1.42Å | Aromatic |
C18 | C40 | sing | 1.38Å | 1.36Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | N24 | sing | 1.47Å | 1.52Å | |
C23 | C38 | sing | 1.51Å | 1.52Å | |
C36 | C37 | sing | 1.38Å | 1.43Å | Aromatic |
C37 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
C38 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
C39 | C40 | doub | 1.38Å | 1.47Å | Aromatic |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
N10 | H101 | sing | 1.01Å | 1.00Å | |
N10 | H102 | sing | 1.01Å | 1.00Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C19 | H191 | 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 | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
O24 | H3 | sing | 0.97Å | 0.95Å | |
N24 | H241 | sing | 1.01Å | 1.00Å | |
N24 | H242 | sing | 1.01Å | 1.00Å | |
C36 | H361 | sing | 1.08Å | 1.08Å | |
C37 | H371 | sing | 1.08Å | 1.08Å | |
C39 | H391 | sing | 1.08Å | 1.08Å | |
C40 | H401 | sing | 1.08Å | 1.08Å | |
O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | P11 | C11 | 107.6° | 109.5° |
C3 | P11 | O12 | 105.8° | 109.5° |
C3 | P11 | O13 | 109.5° | 109.4° |
P11 | C3 | C1 | 111.1° | 109.5° |
P11 | C3 | N10 | 106.8° | 109.5° |
P11 | C3 | H31 | 107.3° | 109.5° |
C11 | P11 | O12 | 112.9° | 109.5° |
C11 | P11 | O13 | 109.7° | 109.5° |
P11 | C11 | C13 | 114.8° | 109.5° |
P11 | C11 | H111 | 108.1° | 109.5° |
P11 | C11 | H112 | 108.1° | 109.5° |
O12 | P11 | O13 | 111.1° | 109.5° |
P11 | O13 | H1 | 109.5° | 114.0° |
C3 | C1 | C6 | 114.5° | 109.5° |
C1 | C3 | N10 | 108.8° | 109.5° |
C3 | C1 | H11 | 108.2° | 109.5° |
C3 | C1 | H12 | 108.2° | 109.5° |
C1 | C3 | H31 | 110.9° | 109.4° |
C1 | C6 | C8 | 113.1° | 109.5° |
C6 | C1 | H11 | 108.2° | 109.4° |
C6 | C1 | H12 | 108.2° | 109.4° |
C1 | C6 | H61 | 108.6° | 109.4° |
C1 | C6 | H62 | 108.6° | 109.4° |
N10 | C3 | H31 | 111.8° | 109.5° |
C3 | N10 | H101 | 109.5° | 111.0° |
C3 | N10 | H102 | 109.5° | 111.0° |
C6 | C8 | C17 | 123.8° | 120.0° |
C6 | C8 | C22 | 117.6° | 120.0° |
C8 | C6 | H61 | 108.5° | 109.5° |
C8 | C6 | H62 | 108.5° | 109.5° |
C17 | C8 | C22 | 118.7° | 120.0° |
C8 | C17 | C19 | 121.0° | 120.0° |
C8 | C17 | H171 | 119.5° | 120.0° |
C8 | C22 | C21 | 119.9° | 120.0° |
C8 | C22 | H221 | 120.0° | 120.0° |
C11 | C13 | C15 | 111.3° | 109.4° |
C11 | C13 | C16 | 105.5° | 109.5° |
C13 | C11 | H111 | 108.2° | 109.5° |
C13 | C11 | H112 | 108.1° | 109.5° |
C11 | C13 | H131 | 110.4° | 109.5° |
C15 | C13 | C16 | 106.2° | 109.5° |
C13 | C15 | O23 | 117.1° | 120.1° |
C13 | C15 | O24 | 121.3° | 120.0° |
C15 | C13 | H131 | 111.6° | 109.5° |
C13 | C16 | C18 | 119.8° | 109.5° |
C16 | C13 | H131 | 111.7° | 109.5° |
C13 | C16 | H161 | 106.8° | 109.5° |
C13 | C16 | H162 | 106.8° | 109.5° |
O23 | C15 | O24 | 121.5° | 120.0° |
C15 | O24 | H3 | 109.5° | 117.0° |
C16 | C18 | C36 | 119.4° | 120.0° |
C16 | C18 | C40 | 121.7° | 119.9° |
C18 | C16 | H161 | 106.8° | 109.4° |
C18 | C16 | H162 | 106.8° | 109.5° |
C17 | C19 | C20 | 120.6° | 120.0° |
C19 | C17 | H171 | 119.5° | 120.0° |
C17 | C19 | H191 | 119.7° | 120.0° |
C36 | C18 | C40 | 118.9° | 120.0° |
C18 | C36 | C37 | 121.1° | 120.0° |
C18 | C36 | H361 | 119.5° | 120.0° |
C18 | C40 | C39 | 120.9° | 120.0° |
C18 | C40 | H401 | 119.5° | 120.0° |
C19 | C20 | C21 | 118.0° | 120.0° |
C20 | C19 | H191 | 119.7° | 120.0° |
C19 | C20 | H201 | 121.0° | 120.0° |
C20 | C21 | C22 | 121.8° | 120.0° |
C21 | C20 | H201 | 121.0° | 120.0° |
C20 | C21 | H211 | 119.1° | 120.0° |
C22 | C21 | H211 | 119.1° | 120.0° |
C21 | C22 | H221 | 120.0° | 120.0° |
N24 | C23 | C38 | 111.8° | 109.5° |
N24 | C23 | H231 | 108.9° | 109.5° |
N24 | C23 | H232 | 108.9° | 109.4° |
C23 | N24 | H241 | 109.5° | 111.0° |
C23 | N24 | H242 | 109.5° | 111.0° |
C23 | C38 | C37 | 117.9° | 120.0° |
C23 | C38 | C39 | 122.4° | 120.0° |
C38 | C23 | H231 | 108.9° | 109.5° |
C38 | C23 | H232 | 108.9° | 109.4° |
C36 | C37 | C38 | 119.5° | 120.0° |
C37 | C36 | H361 | 119.4° | 120.0° |
C36 | C37 | H371 | 120.2° | 120.0° |
C37 | C38 | C39 | 119.7° | 120.0° |
C38 | C37 | H371 | 120.3° | 120.0° |
C38 | C39 | C40 | 119.9° | 120.0° |
C38 | C39 | H391 | 120.0° | 120.0° |
C40 | C39 | H391 | 120.0° | 120.0° |
C39 | C40 | H401 | 119.6° | 120.0° |
H11 | C1 | H12 | 109.5° | 109.4° |
H61 | C6 | H62 | 109.5° | 109.4° |
H101 | N10 | H102 | 109.4° | 111.0° |
H111 | C11 | H112 | 109.5° | 109.4° |
H161 | C16 | H162 | 109.5° | 109.4° |
H231 | C23 | H232 | 109.5° | 109.5° |
H241 | N24 | H242 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | P11 | C11 | O12 | 116.4° | 120.0° |
C3 | P11 | C11 | O13 | 119.0° | 120.0° |
C3 | P11 | O12 | O13 | 118.7° | 120.0° |
P11 | C3 | C1 | N10 | 117.3° | 120.0° |
P11 | C3 | C1 | H31 | 119.3° | 120.0° |
P11 | C3 | C1 | C6 | 166.2° | 60.0° |
P11 | C3 | N10 | H31 | 117.2° | 120.0° |
C3 | P11 | C11 | C13 | 96.5° | 175.0° |
P11 | C3 | C1 | H11 | 73.0° | 180.0° |
P11 | C3 | C1 | H12 | 45.5° | 60.0° |
P11 | C3 | N10 | H101 | 180.0° | 63.9° |
P11 | C3 | N10 | H102 | 60.0° | 60.0° |
C3 | P11 | C11 | H111 | 24.3° | 55.0° |
C3 | P11 | C11 | H112 | 142.8° | 65.0° |
C3 | P11 | O13 | H1 | 116.5° | 60.0° |
C11 | P11 | O12 | O13 | 123.8° | 120.0° |
C11 | P11 | C3 | C1 | 67.3° | 180.0° |
C11 | P11 | C3 | N10 | 174.2° | 60.0° |
P11 | C11 | C13 | H111 | 120.8° | 120.1° |
P11 | C11 | C13 | H112 | 120.8° | 120.0° |
P11 | C11 | C13 | C15 | 66.5° | 75.0° |
P11 | C11 | C13 | C16 | 178.8° | 165.0° |
C11 | P11 | C3 | H31 | 54.1° | 60.0° |
P11 | C11 | H111 | H112 | 117.6° | 120.0° |
P11 | C11 | C13 | H131 | 57.9° | 45.0° |
C11 | P11 | O13 | H1 | 125.6° | 59.9° |
O12 | P11 | C3 | C1 | 171.7° | 60.0° |
O12 | P11 | C3 | N10 | 53.2° | 60.0° |
O12 | P11 | C11 | C13 | 19.9° | 55.0° |
O12 | P11 | C3 | H31 | 66.9° | 180.0° |
O12 | P11 | C11 | H111 | 140.7° | 65.0° |
O12 | P11 | C11 | H112 | 100.8° | 175.0° |
O12 | P11 | O13 | H1 | 0.0° | 180.0° |
O13 | P11 | C3 | C1 | 51.9° | 60.0° |
O13 | P11 | C3 | N10 | 66.6° | 180.0° |
O13 | P11 | C11 | C13 | 144.5° | 65.0° |
O13 | P11 | C3 | H31 | 173.4° | 60.0° |
O13 | P11 | C11 | H111 | 94.7° | 174.9° |
O13 | P11 | C11 | H112 | 23.7° | 55.0° |
C3 | C1 | C6 | H11 | 120.7° | 120.1° |
C3 | C1 | C6 | H12 | 120.7° | 120.0° |
C1 | C3 | N10 | H31 | 122.8° | 119.9° |
C3 | C1 | C6 | C8 | 179.6° | 180.0° |
C3 | C1 | H11 | H12 | 117.7° | 120.0° |
C3 | C1 | C6 | H61 | 59.0° | 59.9° |
C3 | C1 | C6 | H62 | 59.9° | 60.0° |
C1 | C3 | N10 | H101 | 60.0° | 176.1° |
C1 | C3 | N10 | H102 | 180.0° | 60.0° |
C6 | C1 | C3 | N10 | 76.4° | 180.0° |
C1 | C6 | C8 | H61 | 120.5° | 120.0° |
C1 | C6 | C8 | H62 | 120.6° | 120.0° |
C1 | C6 | C8 | C17 | 98.1° | 90.0° |
C1 | C6 | C8 | C22 | 83.2° | 90.3° |
C6 | C1 | H11 | H12 | 117.8° | 119.9° |
C6 | C1 | C3 | H31 | 46.9° | 60.0° |
C1 | C6 | H61 | H62 | 118.4° | 119.9° |
N10 | C3 | C1 | H11 | 44.3° | 60.0° |
N10 | C3 | C1 | H12 | 162.8° | 60.0° |
C3 | N10 | H101 | H102 | 120.0° | 123.9° |
C6 | C8 | C17 | C22 | 178.7° | 179.7° |
C6 | C8 | C17 | C19 | 179.7° | 180.0° |
C6 | C8 | C22 | C21 | 179.9° | 179.8° |
C8 | C6 | C1 | H11 | 59.7° | 60.0° |
C8 | C6 | C1 | H12 | 58.9° | 59.9° |
C8 | C6 | H61 | H62 | 118.3° | 120.0° |
C6 | C8 | C17 | H171 | 0.3° | 0.0° |
C6 | C8 | C22 | H221 | 0.1° | 0.0° |
C8 | C17 | C19 | H171 | 180.0° | 179.9° |
C8 | C17 | C19 | C20 | 1.3° | 0.0° |
C17 | C8 | C22 | C21 | 1.1° | 0.5° |
C17 | C8 | C6 | H61 | 22.5° | 30.0° |
C17 | C8 | C6 | H62 | 141.4° | 150.0° |
C8 | C17 | C19 | H191 | 178.7° | 179.9° |
C17 | C8 | C22 | H221 | 178.9° | 179.7° |
C22 | C8 | C17 | C19 | 1.0° | 0.3° |
C8 | C22 | C21 | C20 | 1.5° | 0.5° |
C8 | C22 | C21 | H221 | 180.0° | 179.8° |
C22 | C8 | C6 | H61 | 156.3° | 149.7° |
C22 | C8 | C6 | H62 | 37.4° | 29.8° |
C22 | C8 | C17 | H171 | 179.0° | 179.8° |
C8 | C22 | C21 | H211 | 178.5° | 179.7° |
C11 | C13 | C15 | C16 | 114.3° | 120.0° |
C11 | C13 | C15 | H131 | 123.8° | 120.0° |
C11 | C13 | C16 | H131 | 120.0° | 120.0° |
C11 | C13 | C15 | O23 | 44.0° | 0.0° |
C11 | C13 | C15 | O24 | 138.1° | 180.0° |
C11 | C13 | C16 | C18 | 175.3° | 175.1° |
C13 | C11 | H111 | H112 | 117.6° | 120.0° |
C11 | C13 | C16 | H161 | 63.3° | 65.0° |
C11 | C13 | C16 | H162 | 53.8° | 55.0° |
C15 | C13 | C16 | H131 | 121.8° | 120.0° |
C13 | C15 | O23 | O24 | 177.9° | 180.0° |
C15 | C13 | C16 | C18 | 66.5° | 65.0° |
C15 | C13 | C11 | H111 | 54.2° | 45.1° |
C15 | C13 | C11 | H112 | 172.7° | 165.0° |
C15 | C13 | C16 | H161 | 54.9° | 55.0° |
C15 | C13 | C16 | H162 | 172.0° | 174.9° |
C13 | C15 | O24 | H3 | 177.9° | 179.9° |
C16 | C13 | C15 | O23 | 70.3° | 120.0° |
C16 | C13 | C15 | O24 | 107.6° | 60.0° |
C13 | C16 | C18 | H161 | 121.5° | 120.0° |
C13 | C16 | C18 | H162 | 121.5° | 120.1° |
C13 | C16 | C18 | C36 | 113.7° | 90.0° |
C13 | C16 | C18 | C40 | 68.2° | 90.3° |
C16 | C13 | C11 | H111 | 60.5° | 74.9° |
C16 | C13 | C11 | H112 | 58.0° | 45.0° |
C13 | C16 | H161 | H162 | 115.3° | 120.0° |
O23 | C15 | C13 | H131 | 167.8° | 120.0° |
O23 | C15 | O24 | H3 | 0.0° | 0.1° |
O24 | C15 | C13 | H131 | 14.3° | 60.0° |
C16 | C18 | C36 | C40 | 178.1° | 179.7° |
C16 | C18 | C36 | C37 | 178.3° | 180.0° |
C16 | C18 | C40 | C39 | 178.6° | 179.8° |
C18 | C16 | C13 | H131 | 55.3° | 55.0° |
C18 | C16 | H161 | H162 | 115.3° | 120.0° |
C16 | C18 | C36 | H361 | 1.7° | 0.0° |
C16 | C18 | C40 | H401 | 1.4° | 0.0° |
C17 | C19 | C20 | H191 | 180.0° | 179.9° |
C17 | C19 | C20 | C21 | 1.7° | 0.0° |
C17 | C19 | C20 | H201 | 178.3° | 180.0° |
C18 | C36 | C37 | H361 | 180.0° | 180.0° |
C18 | C36 | C37 | C38 | 0.2° | 0.0° |
C36 | C18 | C40 | C39 | 0.6° | 0.5° |
C36 | C18 | C16 | H161 | 7.7° | 30.0° |
C36 | C18 | C16 | H162 | 124.8° | 150.0° |
C18 | C36 | C37 | H371 | 179.8° | 180.0° |
C36 | C18 | C40 | H401 | 179.4° | 179.7° |
C40 | C18 | C36 | C37 | 0.3° | 0.2° |
C18 | C40 | C39 | C38 | 0.5° | 0.4° |
C18 | C40 | C39 | H401 | 180.0° | 179.8° |
C40 | C18 | C16 | H161 | 170.3° | 149.7° |
C40 | C18 | C16 | H162 | 53.2° | 29.8° |
C40 | C18 | C36 | H361 | 179.8° | 179.7° |
C18 | C40 | C39 | H391 | 179.5° | 179.7° |
C19 | C20 | C21 | H201 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 1.8° | 0.2° |
C20 | C19 | C17 | H171 | 178.6° | 180.0° |
C19 | C20 | C21 | H211 | 178.2° | 180.0° |
C20 | C21 | C22 | H211 | 180.0° | 179.8° |
C21 | C20 | C19 | H191 | 178.3° | 180.0° |
C20 | C21 | C22 | H221 | 178.4° | 179.7° |
C22 | C21 | C20 | H201 | 178.1° | 179.8° |
N24 | C23 | C38 | H231 | 120.3° | 120.1° |
N24 | C23 | C38 | H232 | 120.3° | 119.9° |
N24 | C23 | C38 | C37 | 11.9° | 90.0° |
N24 | C23 | C38 | C39 | 167.2° | 90.0° |
N24 | C23 | H231 | H232 | 118.9° | 120.0° |
C23 | N24 | H241 | H242 | 120.0° | 123.9° |
C23 | C38 | C37 | C36 | 178.8° | 180.0° |
C23 | C38 | C37 | C39 | 179.1° | 180.0° |
C23 | C38 | C39 | C40 | 179.1° | 179.8° |
C38 | C23 | H231 | H232 | 119.0° | 120.0° |
C38 | C23 | N24 | H241 | 180.0° | 179.9° |
C38 | C23 | N24 | H242 | 60.0° | 56.1° |
C23 | C38 | C37 | H371 | 1.2° | 0.0° |
C23 | C38 | C39 | H391 | 0.9° | 0.0° |
C36 | C37 | C38 | H371 | 180.0° | 179.9° |
C36 | C37 | C38 | C39 | 0.3° | 0.1° |
C37 | C38 | C39 | C40 | 0.0° | 0.2° |
C37 | C38 | C23 | H231 | 132.2° | 30.0° |
C37 | C38 | C23 | H232 | 108.5° | 150.0° |
C38 | C37 | C36 | H361 | 179.7° | 180.0° |
C37 | C38 | C39 | H391 | 180.0° | 180.0° |
C38 | C39 | C40 | H391 | 180.0° | 179.8° |
C39 | C38 | C23 | H231 | 46.9° | 150.0° |
C39 | C38 | C23 | H232 | 72.4° | 30.0° |
C39 | C38 | C37 | H371 | 179.6° | 180.0° |
C38 | C39 | C40 | H401 | 179.5° | 179.7° |
H11 | C1 | C3 | H31 | 167.7° | 60.0° |
H11 | C1 | C6 | H61 | 179.8° | NaN° |
H11 | C1 | C6 | H62 | 60.8° | 60.1° |
H12 | C1 | C3 | H31 | 73.8° | 180.0° |
H12 | C1 | C6 | H61 | 61.7° | 60.1° |
H12 | C1 | C6 | H62 | 179.4° | NaN° |
H31 | C3 | N10 | H101 | 62.8° | 56.1° |
H31 | C3 | N10 | H102 | 57.1° | 179.9° |
H111 | C11 | C13 | H131 | 178.7° | 165.0° |
H112 | C11 | C13 | H131 | 62.8° | 75.1° |
H131 | C13 | C16 | H161 | 176.7° | 175.0° |
H131 | C13 | C16 | H162 | 66.2° | 65.1° |
H171 | C17 | C19 | H191 | 1.4° | 0.0° |
H191 | C19 | C20 | H201 | 1.7° | 0.0° |
H201 | C20 | C21 | H211 | 1.9° | 0.0° |
H211 | C21 | C22 | H221 | 1.6° | 0.1° |
H231 | C23 | N24 | H241 | 59.7° | 59.9° |
H231 | C23 | N24 | H242 | 60.3° | 63.9° |
H232 | C23 | N24 | H241 | 59.7° | 60.1° |
H232 | C23 | N24 | H242 | 179.7° | 176.0° |
H361 | C36 | C37 | H371 | 0.3° | 0.1° |
H391 | C39 | C40 | H401 | 0.5° | 0.1° |