RBQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | doub | 1.32Å | 1.38Å | |
C1 | N3 | sing | 1.36Å | 1.41Å | |
C1 | N5 | sing | 1.37Å | 1.48Å | |
N2 | C4 | sing | 1.34Å | 1.44Å | |
N3 | C6 | sing | 1.35Å | 1.45Å | |
N3 | C11 | sing | 1.46Å | 1.50Å | |
C4 | C7 | doub | 1.39Å | 1.42Å | |
C4 | N10 | sing | 1.38Å | 1.32Å | |
N5 | C8 | sing | 1.46Å | 1.48Å | |
N5 | C18 | sing | 1.47Å | 1.46Å | |
C6 | C7 | sing | 1.40Å | 1.44Å | |
C6 | O13 | doub | 1.22Å | 1.22Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
C8 | C12 | sing | 1.52Å | 1.54Å | |
C9 | F14 | sing | 1.40Å | 1.33Å | |
C9 | F15 | sing | 1.40Å | 1.33Å | |
C9 | F16 | sing | 1.40Å | 1.32Å | |
N10 | C19 | sing | 1.47Å | 1.48Å | |
N10 | C20 | sing | 1.47Å | 1.48Å | |
C11 | C12 | sing | 1.51Å | 1.53Å | |
O17 | C23 | sing | 1.43Å | 1.42Å | |
O17 | C24 | sing | 1.43Å | 1.43Å | |
C18 | C21 | sing | 1.53Å | 1.50Å | |
C19 | C24 | sing | 1.53Å | 1.51Å | |
C20 | C23 | sing | 1.53Å | 1.51Å | |
C21 | O22 | sing | 1.43Å | 1.43Å | |
O22 | C25 | sing | 1.43Å | 1.44Å | |
C25 | C26 | sing | 1.53Å | 1.50Å | |
C25 | C27 | sing | 1.53Å | 1.48Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C26 | H263 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C27 | H273 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | N3 | 121.6° | 121.0° |
N2 | C1 | N5 | 117.6° | 118.1° |
C1 | N2 | C4 | 121.6° | 121.7° |
N3 | C1 | N5 | 120.7° | 120.8° |
C1 | N3 | C6 | 119.2° | 119.7° |
C1 | N3 | C11 | 122.1° | 122.0° |
C1 | N5 | C8 | 116.7° | 121.7° |
C1 | N5 | C18 | 114.5° | 119.2° |
N2 | C4 | C7 | 117.7° | 119.5° |
N2 | C4 | N10 | 115.5° | 120.3° |
C6 | N3 | C11 | 118.6° | 118.3° |
N3 | C6 | C7 | 118.3° | 119.3° |
N3 | C6 | O13 | 115.0° | 120.3° |
N3 | C11 | C12 | 112.7° | 113.0° |
N3 | C11 | H111 | 108.7° | 108.8° |
N3 | C11 | H112 | 108.7° | 108.7° |
C7 | C4 | N10 | 126.3° | 120.2° |
C4 | C7 | C6 | 121.5° | 118.5° |
C4 | C7 | H7 | 119.2° | 120.8° |
C4 | N10 | C19 | 120.8° | 121.0° |
C4 | N10 | C20 | 123.5° | 120.9° |
C8 | N5 | C18 | 114.3° | 119.2° |
N5 | C8 | C9 | 111.8° | 109.2° |
N5 | C8 | C12 | 111.8° | 111.0° |
N5 | C8 | H8 | 106.3° | 109.2° |
N5 | C18 | C21 | 117.5° | 109.5° |
N5 | C18 | H181 | 107.4° | 109.5° |
N5 | C18 | H182 | 107.4° | 109.5° |
C7 | C6 | O13 | 126.6° | 120.3° |
C6 | C7 | H7 | 119.2° | 120.7° |
C9 | C8 | C12 | 114.7° | 109.2° |
C8 | C9 | F14 | 111.9° | 109.5° |
C8 | C9 | F15 | 113.1° | 109.4° |
C8 | C9 | F16 | 111.3° | 109.5° |
C9 | C8 | H8 | 105.9° | 109.2° |
C8 | C12 | C11 | 111.0° | 112.1° |
C12 | C8 | H8 | 105.6° | 109.1° |
C8 | C12 | H121 | 109.1° | 108.9° |
C8 | C12 | H122 | 109.1° | 108.9° |
F14 | C9 | F15 | 106.8° | 109.5° |
F14 | C9 | F16 | 106.9° | 109.5° |
F15 | C9 | F16 | 106.5° | 109.5° |
C19 | N10 | C20 | 114.9° | 118.1° |
N10 | C19 | C24 | 110.0° | 108.4° |
N10 | C19 | H191 | 109.3° | 109.7° |
N10 | C19 | H192 | 109.3° | 109.7° |
N10 | C20 | C23 | 110.0° | 108.3° |
N10 | C20 | H201 | 109.3° | 109.7° |
N10 | C20 | H202 | 109.3° | 109.7° |
C12 | C11 | H111 | 108.7° | 108.8° |
C12 | C11 | H112 | 108.7° | 108.8° |
C11 | C12 | H121 | 109.1° | 109.0° |
C11 | C12 | H122 | 109.1° | 109.0° |
C23 | O17 | C24 | 110.0° | 114.0° |
O17 | C23 | C20 | 111.4° | 109.3° |
O17 | C23 | H231 | 109.0° | 109.5° |
O17 | C23 | H232 | 109.0° | 109.6° |
O17 | C24 | C19 | 111.8° | 109.3° |
O17 | C24 | H241 | 108.9° | 109.5° |
O17 | C24 | H242 | 108.9° | 109.5° |
C18 | C21 | O22 | 108.8° | 109.5° |
C21 | C18 | H181 | 107.4° | 109.4° |
C21 | C18 | H182 | 107.4° | 109.5° |
C18 | C21 | H211 | 109.6° | 109.5° |
C18 | C21 | H212 | 109.7° | 109.4° |
C24 | C19 | H191 | 109.3° | 109.7° |
C24 | C19 | H192 | 109.3° | 109.6° |
C19 | C24 | H241 | 108.9° | 109.7° |
C19 | C24 | H242 | 108.9° | 109.2° |
C23 | C20 | H201 | 109.4° | 109.7° |
C23 | C20 | H202 | 109.4° | 109.7° |
C20 | C23 | H231 | 109.0° | 109.3° |
C20 | C23 | H232 | 109.0° | 109.7° |
C21 | O22 | C25 | 117.9° | 114.0° |
O22 | C21 | H211 | 109.6° | 109.5° |
O22 | C21 | H212 | 109.6° | 109.5° |
O22 | C25 | C26 | 107.8° | 109.4° |
O22 | C25 | C27 | 106.5° | 109.5° |
O22 | C25 | H25 | 110.8° | 109.5° |
C26 | C25 | C27 | 111.5° | 109.5° |
C26 | C25 | H25 | 109.9° | 109.5° |
C25 | C26 | H261 | 109.5° | 109.5° |
C25 | C26 | H262 | 109.5° | 109.4° |
C25 | C26 | H263 | 109.5° | 109.5° |
C27 | C25 | H25 | 110.2° | 109.5° |
C25 | C27 | H271 | 109.5° | 109.5° |
C25 | C27 | H272 | 109.4° | 109.4° |
C25 | C27 | H273 | 109.4° | 109.5° |
H111 | C11 | H112 | 109.4° | 108.7° |
H181 | C18 | H182 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 108.8° |
H191 | C19 | H192 | 109.4° | 109.7° |
H201 | C20 | H202 | 109.5° | 109.7° |
H231 | C23 | H232 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.5° | 109.6° |
H211 | C21 | H212 | 109.4° | 109.5° |
H261 | C26 | H262 | 109.4° | 109.5° |
H261 | C26 | H263 | 109.5° | 109.5° |
H262 | C26 | H263 | 109.5° | 109.4° |
H271 | C27 | H272 | 109.5° | 109.5° |
H271 | C27 | H273 | 109.5° | 109.5° |
H272 | C27 | H273 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | N3 | N5 | 179.2° | 177.8° |
N2 | C1 | N3 | C6 | 2.9° | 5.5° |
N2 | C1 | N3 | C11 | 172.1° | 172.6° |
C1 | N2 | C4 | C7 | 1.2° | 0.7° |
C1 | N2 | C4 | N10 | 174.1° | 179.3° |
N2 | C1 | N5 | C8 | 174.4° | 167.1° |
N2 | C1 | N5 | C18 | 48.3° | 12.9° |
N3 | C1 | N2 | C4 | 0.2° | 2.9° |
C1 | N3 | C6 | C11 | 175.1° | 178.2° |
N3 | C1 | N5 | C8 | 6.4° | 15.0° |
N3 | C1 | N5 | C18 | 130.9° | 164.9° |
C1 | N3 | C6 | C7 | 4.0° | 4.5° |
C1 | N3 | C6 | O13 | 171.6° | 175.5° |
C1 | N3 | C11 | C12 | 13.2° | 24.8° |
C1 | N3 | C11 | H111 | 133.7° | 96.2° |
C1 | N3 | C11 | H112 | 107.3° | 145.7° |
N5 | C1 | N2 | C4 | 179.4° | 175.0° |
N5 | C1 | N3 | C6 | 177.9° | 172.3° |
N5 | C1 | N3 | C11 | 7.1° | 9.6° |
C1 | N5 | C8 | C18 | 137.4° | 180.0° |
C1 | N5 | C8 | C9 | 91.2° | 154.8° |
C1 | N5 | C8 | C12 | 38.9° | 34.4° |
C1 | N5 | C18 | C21 | 87.4° | 86.4° |
C1 | N5 | C8 | H8 | 153.7° | 85.9° |
C1 | N5 | C18 | H181 | 33.8° | 153.6° |
C1 | N5 | C18 | H182 | 151.4° | 33.6° |
N2 | C4 | C7 | N10 | 172.0° | 180.0° |
N2 | C4 | C7 | C6 | 0.1° | 1.6° |
N2 | C4 | N10 | C19 | 9.9° | 154.4° |
N2 | C4 | N10 | C20 | 159.7° | 25.3° |
N2 | C4 | C7 | H7 | 179.9° | 178.4° |
N3 | C6 | C7 | C4 | 2.6° | 1.0° |
N3 | C6 | C7 | O13 | 175.0° | 179.9° |
C6 | N3 | C11 | C12 | 161.7° | 157.1° |
C6 | N3 | C11 | H111 | 41.3° | 81.9° |
C6 | N3 | C11 | H112 | 77.8° | 36.2° |
N3 | C6 | C7 | H7 | 177.4° | 179.0° |
C11 | N3 | C6 | C7 | 171.1° | 173.7° |
C11 | N3 | C6 | O13 | 13.3° | 6.4° |
N3 | C11 | C12 | C8 | 44.9° | 43.5° |
N3 | C11 | C12 | H111 | 120.5° | 120.9° |
N3 | C11 | C12 | H112 | 120.5° | 120.9° |
N3 | C11 | H111 | H112 | 118.5° | 118.2° |
N3 | C11 | C12 | H121 | 165.1° | 77.1° |
N3 | C11 | C12 | H122 | 75.3° | 164.2° |
C4 | C7 | C6 | H7 | 180.0° | 180.0° |
C4 | C7 | C6 | O13 | 172.4° | 178.9° |
C7 | C4 | N10 | C19 | 177.9° | 25.5° |
C7 | C4 | N10 | C20 | 12.5° | 154.7° |
N10 | C4 | C7 | C6 | 172.0° | 178.4° |
C4 | N10 | C19 | C20 | 170.4° | 179.7° |
C4 | N10 | C19 | C24 | 142.2° | 129.4° |
C4 | N10 | C20 | C23 | 141.8° | 129.5° |
N10 | C4 | C7 | H7 | 8.0° | 1.6° |
C4 | N10 | C19 | H191 | 22.1° | 110.9° |
C4 | N10 | C19 | H192 | 97.7° | 9.8° |
C4 | N10 | C20 | H201 | 98.2° | 9.7° |
C4 | N10 | C20 | H202 | 21.7° | 110.8° |
N5 | C8 | C9 | C12 | 128.5° | 121.5° |
N5 | C8 | C9 | H8 | 115.4° | 119.3° |
N5 | C8 | C12 | H8 | 115.2° | 120.3° |
N5 | C8 | C9 | F14 | 177.6° | 66.3° |
N5 | C8 | C9 | F15 | 56.9° | 173.7° |
N5 | C8 | C9 | F16 | 62.9° | 53.7° |
N5 | C8 | C12 | C11 | 58.5° | 47.7° |
C8 | N5 | C18 | C21 | 134.2° | 93.6° |
C8 | N5 | C18 | H181 | 104.6° | 26.4° |
C8 | N5 | C18 | H182 | 13.1° | 146.4° |
N5 | C8 | C12 | H121 | 178.7° | 72.9° |
N5 | C8 | C12 | H122 | 61.8° | 168.5° |
C18 | N5 | C8 | C9 | 131.4° | 25.1° |
C18 | N5 | C8 | C12 | 98.5° | 145.5° |
N5 | C18 | C21 | H181 | 121.2° | 120.0° |
N5 | C18 | C21 | H182 | 121.2° | 120.1° |
N5 | C18 | C21 | O22 | 157.1° | 65.0° |
C18 | N5 | C8 | H8 | 16.3° | 94.2° |
N5 | C18 | H181 | H182 | 116.3° | 120.0° |
N5 | C18 | C21 | H211 | 83.0° | 175.0° |
N5 | C18 | C21 | H212 | 37.2° | 55.0° |
O13 | C6 | C7 | H7 | 7.7° | 1.1° |
C9 | C8 | C12 | H8 | 116.2° | 119.3° |
C8 | C9 | F14 | F15 | 124.3° | 120.0° |
C8 | C9 | F14 | F16 | 122.1° | 120.0° |
C8 | C9 | F15 | F16 | 122.5° | 120.0° |
C9 | C8 | C12 | C11 | 70.1° | 168.1° |
C9 | C8 | C12 | H121 | 50.1° | 47.5° |
C9 | C8 | C12 | H122 | 169.7° | 71.1° |
C12 | C8 | C9 | F14 | 49.1° | 172.2° |
C12 | C8 | C9 | F15 | 71.6° | 52.2° |
C12 | C8 | C9 | F16 | 168.6° | 67.8° |
C8 | C12 | C11 | H121 | 120.2° | 120.7° |
C8 | C12 | C11 | H122 | 120.2° | 120.7° |
C8 | C12 | C11 | H111 | 165.4° | 77.4° |
C8 | C12 | C11 | H112 | 75.6° | 164.4° |
C8 | C12 | H121 | H122 | 119.3° | 118.7° |
F14 | C9 | F15 | F16 | 113.9° | 120.0° |
F14 | C9 | C8 | H8 | 67.0° | 53.0° |
F15 | C9 | C8 | H8 | 172.3° | 67.0° |
F16 | C9 | C8 | H8 | 52.5° | 173.0° |
N10 | C19 | C24 | O17 | 53.3° | 52.4° |
N10 | C19 | C24 | H191 | 120.1° | 119.7° |
N10 | C19 | C24 | H192 | 120.1° | 119.7° |
C19 | N10 | C20 | C23 | 48.1° | 50.3° |
N10 | C19 | H191 | H192 | 119.7° | 120.6° |
C19 | N10 | C20 | H201 | 71.9° | 170.0° |
C19 | N10 | C20 | H202 | 168.2° | 69.4° |
N10 | C19 | C24 | H241 | 173.6° | 67.7° |
N10 | C19 | C24 | H242 | 67.1° | 172.2° |
N10 | C20 | C23 | O17 | 54.7° | 52.3° |
C20 | N10 | C19 | C24 | 47.4° | 50.3° |
N10 | C20 | C23 | H201 | 120.1° | 119.7° |
N10 | C20 | C23 | H202 | 120.1° | 119.7° |
C20 | N10 | C19 | H191 | 167.5° | 69.4° |
C20 | N10 | C19 | H192 | 72.7° | 170.0° |
N10 | C20 | H201 | H202 | 119.8° | 120.5° |
N10 | C20 | C23 | H231 | 65.6° | 172.1° |
N10 | C20 | C23 | H232 | 175.0° | 67.8° |
C12 | C11 | H111 | H112 | 118.5° | 118.3° |
C11 | C12 | C8 | H8 | 173.7° | 72.6° |
C11 | C12 | H121 | H122 | 119.3° | 118.7° |
C23 | O17 | C24 | C19 | 61.7° | 62.9° |
O17 | C23 | C20 | H231 | 120.3° | 119.8° |
O17 | C23 | C20 | H232 | 120.3° | 120.1° |
O17 | C23 | C20 | H201 | 65.4° | 172.0° |
O17 | C23 | C20 | H202 | 174.7° | 67.4° |
O17 | C23 | H231 | H232 | 119.1° | 120.2° |
C23 | O17 | C24 | H241 | 178.0° | 57.4° |
C23 | O17 | C24 | H242 | 58.7° | 177.5° |
O17 | C24 | C19 | H241 | 120.4° | 120.1° |
O17 | C24 | C19 | H242 | 120.4° | 119.7° |
C24 | O17 | C23 | C20 | 62.3° | 62.9° |
O17 | C24 | C19 | H191 | 173.3° | 67.3° |
O17 | C24 | C19 | H192 | 66.8° | 172.1° |
C24 | O17 | C23 | H231 | 58.0° | 177.5° |
C24 | O17 | C23 | H232 | 177.4° | 57.4° |
O17 | C24 | H241 | H242 | 118.9° | 120.1° |
C18 | C21 | O22 | H211 | 119.9° | 120.0° |
C18 | C21 | O22 | H212 | 119.9° | 120.0° |
C18 | C21 | O22 | C25 | 153.8° | 180.0° |
C21 | C18 | H181 | H182 | 116.4° | 120.0° |
C18 | C21 | H211 | H212 | 120.3° | 120.0° |
C24 | C19 | H191 | H192 | 119.8° | 120.5° |
C19 | C24 | H241 | H242 | 118.9° | 120.0° |
C23 | C20 | H201 | H202 | 119.8° | 120.6° |
C20 | C23 | H231 | H232 | 119.1° | 120.2° |
C21 | O22 | C25 | C26 | 68.2° | 150.0° |
C21 | O22 | C25 | C27 | 171.9° | 90.0° |
O22 | C21 | C18 | H181 | 35.9° | 55.0° |
O22 | C21 | C18 | H182 | 81.8° | 175.0° |
O22 | C21 | H211 | H212 | 120.3° | 120.0° |
C21 | O22 | C25 | H25 | 52.0° | 30.0° |
O22 | C25 | C26 | C27 | 116.6° | 120.0° |
O22 | C25 | C26 | H25 | 120.8° | 120.0° |
O22 | C25 | C27 | H25 | 120.3° | 120.0° |
C25 | O22 | C21 | H211 | 86.3° | 60.0° |
C25 | O22 | C21 | H212 | 33.8° | 60.0° |
O22 | C25 | C26 | H261 | 180.0° | 60.0° |
O22 | C25 | C26 | H262 | 60.0° | 180.0° |
O22 | C25 | C26 | H263 | 60.0° | 60.0° |
O22 | C25 | C27 | H271 | 180.0° | 60.0° |
O22 | C25 | C27 | H272 | 60.0° | 180.0° |
O22 | C25 | C27 | H273 | 60.0° | 60.0° |
C26 | C25 | C27 | H25 | 122.3° | 120.0° |
C25 | C26 | H261 | H262 | 120.0° | 120.0° |
C25 | C26 | H261 | H263 | 120.0° | 120.0° |
C25 | C26 | H262 | H263 | 120.0° | 120.0° |
C26 | C25 | C27 | H271 | 62.6° | 180.0° |
C26 | C25 | C27 | H272 | 177.4° | 60.0° |
C26 | C25 | C27 | H273 | 57.4° | 59.9° |
C27 | C25 | C26 | H261 | 63.4° | 60.0° |
C27 | C25 | C26 | H262 | 56.6° | 60.1° |
C27 | C25 | C26 | H263 | 176.6° | 180.0° |
C25 | C27 | H271 | H272 | 120.0° | 120.0° |
C25 | C27 | H271 | H273 | 120.0° | 120.0° |
C25 | C27 | H272 | H273 | 119.9° | 120.0° |
H111 | C11 | C12 | H121 | 74.4° | 161.9° |
H111 | C11 | C12 | H122 | 45.2° | 43.3° |
H112 | C11 | C12 | H121 | 44.6° | 43.7° |
H112 | C11 | C12 | H122 | 164.2° | 74.9° |
H8 | C8 | C12 | H121 | 66.1° | 166.7° |
H8 | C8 | C12 | H122 | 53.5° | 48.1° |
H181 | C18 | C21 | H211 | 155.8° | 65.0° |
H181 | C18 | C21 | H212 | 84.0° | 175.0° |
H182 | C18 | C21 | H211 | 38.1° | 55.0° |
H182 | C18 | C21 | H212 | 158.3° | 65.0° |
H191 | C19 | C24 | H241 | 66.3° | 172.6° |
H191 | C19 | C24 | H242 | 53.0° | 52.5° |
H192 | C19 | C24 | H241 | 53.5° | 52.0° |
H192 | C19 | C24 | H242 | 172.8° | 68.1° |
H201 | C20 | C23 | H231 | 174.3° | 68.1° |
H201 | C20 | C23 | H232 | 54.9° | 51.9° |
H202 | C20 | C23 | H231 | 54.5° | 52.4° |
H202 | C20 | C23 | H232 | 65.0° | 172.5° |
H25 | C25 | C26 | H261 | 59.2° | 180.0° |
H25 | C25 | C26 | H262 | 179.1° | 60.0° |
H25 | C25 | C26 | H263 | 60.9° | 60.0° |
H25 | C25 | C27 | H271 | 59.7° | 60.0° |
H25 | C25 | C27 | H272 | 60.3° | 60.0° |
H25 | C25 | C27 | H273 | 179.7° | 180.0° |
H261 | C26 | H262 | H263 | 120.0° | 120.0° |
H271 | C27 | H272 | H273 | 120.0° | 120.0° |