R0B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O03 | C02 | doub | 1.22Å | 1.25Å | |
C02 | O01 | sing | 1.35Å | 1.22Å | |
C02 | C04 | sing | 1.42Å | 1.59Å | |
C09 | C10 | sing | 1.53Å | 1.56Å | |
C09 | C08 | sing | 1.53Å | 1.57Å | |
C07 | C08 | sing | 1.53Å | 1.53Å | |
C07 | C05 | sing | 1.51Å | 1.35Å | |
O19 | C18 | doub | 1.21Å | 1.22Å | |
C04 | C05 | doub | 1.34Å | 1.50Å | |
C04 | N12 | sing | 1.39Å | 1.27Å | |
C05 | S06 | sing | 1.77Å | 1.80Å | |
C18 | C14 | sing | 1.51Å | 1.51Å | |
N12 | C13 | sing | 1.47Å | 1.45Å | |
C14 | C13 | sing | 1.53Å | 1.55Å | |
C14 | C15 | sing | 1.53Å | 1.57Å | |
C13 | S06 | sing | 1.82Å | 1.85Å | |
C17 | C15 | sing | 1.53Å | 1.50Å | |
C15 | O16 | sing | 1.43Å | 1.44Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H173 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C07 | H3 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
N12 | H4 | sing | 0.97Å | 1.00Å | |
O01 | H5 | sing | 0.97Å | 0.95Å | |
O16 | H161 | sing | 0.97Å | 0.95Å | |
O11 | C18 | sing | 1.34Å | 1.37Å | |
O11 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O03 | C02 | O01 | 129.8° | 120.0° |
O03 | C02 | C04 | 112.4° | 120.0° |
O01 | C02 | C04 | 117.8° | 120.0° |
C02 | O01 | H5 | 109.5° | 114.0° |
C02 | C04 | C05 | 121.8° | 120.3° |
C02 | C04 | N12 | 119.4° | 120.3° |
C10 | C09 | C08 | 118.9° | 109.5° |
C09 | C10 | H1 | 109.5° | 109.5° |
C09 | C10 | H102 | 109.5° | 109.5° |
C09 | C10 | H101 | 109.5° | 109.5° |
C10 | C09 | H091 | 107.1° | 109.5° |
C10 | C09 | H092 | 107.0° | 109.4° |
C09 | C08 | C07 | 113.3° | 109.4° |
C09 | C08 | H082 | 108.5° | 109.4° |
C09 | C08 | H081 | 108.5° | 109.5° |
C08 | C09 | H091 | 107.1° | 109.5° |
C08 | C09 | H092 | 107.1° | 109.5° |
C08 | C07 | C05 | 127.9° | 109.5° |
C08 | C07 | H071 | 104.7° | 109.5° |
C08 | C07 | H3 | 104.7° | 109.5° |
C07 | C08 | H082 | 108.5° | 109.5° |
C07 | C08 | H081 | 108.5° | 109.5° |
C07 | C05 | C04 | 133.3° | 126.2° |
C07 | C05 | S06 | 120.9° | 126.2° |
C05 | C07 | H071 | 104.7° | 109.4° |
C05 | C07 | H3 | 104.7° | 109.4° |
O19 | C18 | C14 | 122.2° | 120.0° |
O19 | C18 | O11 | 121.6° | 120.0° |
C05 | C04 | N12 | 116.8° | 119.3° |
C04 | C05 | S06 | 105.6° | 107.7° |
C04 | N12 | C13 | 115.5° | 114.0° |
C04 | N12 | H4 | 107.9° | 123.0° |
C05 | S06 | C13 | 91.9° | 95.0° |
C18 | C14 | C13 | 107.4° | 109.5° |
C18 | C14 | C15 | 111.4° | 109.5° |
C18 | C14 | H141 | 109.8° | 109.5° |
C14 | C18 | O11 | 116.1° | 120.0° |
N12 | C13 | C14 | 110.8° | 110.6° |
N12 | C13 | S06 | 105.4° | 104.0° |
N12 | C13 | H131 | 111.9° | 110.5° |
C13 | N12 | H4 | 107.9° | 122.9° |
C13 | C14 | C15 | 109.9° | 109.5° |
C14 | C13 | S06 | 111.4° | 110.5° |
C14 | C13 | H131 | 110.3° | 110.5° |
C13 | C14 | H141 | 109.3° | 109.5° |
C14 | C15 | C17 | 111.0° | 109.5° |
C14 | C15 | O16 | 108.1° | 109.5° |
C14 | C15 | H151 | 108.6° | 109.5° |
C15 | C14 | H141 | 109.1° | 109.5° |
S06 | C13 | H131 | 106.9° | 110.5° |
C17 | C15 | O16 | 109.2° | 109.5° |
C15 | C17 | H171 | 109.5° | 109.4° |
C15 | C17 | H172 | 109.5° | 109.4° |
C15 | C17 | H173 | 109.5° | 109.4° |
C17 | C15 | H151 | 109.5° | 109.5° |
O16 | C15 | H151 | 110.4° | 109.5° |
C15 | O16 | H161 | 109.5° | 114.0° |
H1 | C10 | H102 | 109.5° | 109.5° |
H1 | C10 | H101 | 109.5° | 109.4° |
H102 | C10 | H101 | 109.5° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.5° |
H171 | C17 | H173 | 109.5° | 109.5° |
H172 | C17 | H173 | 109.5° | 109.5° |
H071 | C07 | H3 | 109.5° | 109.5° |
H082 | C08 | H081 | 109.5° | 109.4° |
H091 | C09 | H092 | 109.5° | 109.5° |
C18 | O11 | H2 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O03 | C02 | O01 | C04 | 178.6° | 180.0° |
O03 | C02 | C04 | C05 | 39.1° | 5.5° |
O03 | C02 | C04 | N12 | 157.4° | 174.5° |
O03 | C02 | O01 | H5 | 0.0° | 0.0° |
O01 | C02 | C04 | C05 | 142.0° | 174.5° |
O01 | C02 | C04 | N12 | 21.4° | 5.4° |
C02 | C04 | C05 | C07 | 13.2° | 0.1° |
C02 | C04 | C05 | N12 | 163.8° | 179.9° |
C02 | C04 | C05 | S06 | 172.1° | 180.0° |
C02 | C04 | N12 | C13 | 173.8° | 180.0° |
C02 | C04 | N12 | H4 | 65.3° | 0.0° |
C04 | C02 | O01 | H5 | 178.6° | 180.0° |
C10 | C09 | C08 | H091 | 121.3° | 120.0° |
C10 | C09 | C08 | H092 | 121.3° | 120.0° |
C10 | C09 | C08 | C07 | 177.9° | 180.0° |
C09 | C10 | H1 | H102 | 120.0° | 120.0° |
C09 | C10 | H1 | H101 | 120.0° | 120.0° |
C09 | C10 | H102 | H101 | 120.0° | 120.1° |
C10 | C09 | C08 | H082 | 61.5° | 60.0° |
C10 | C09 | C08 | H081 | 57.4° | 59.9° |
C10 | C09 | H091 | H092 | 115.7° | 120.0° |
C09 | C08 | C07 | H082 | 120.6° | 119.9° |
C09 | C08 | C07 | H081 | 120.6° | 120.1° |
C09 | C08 | C07 | C05 | 151.7° | 180.0° |
C08 | C09 | C10 | H1 | 180.0° | 60.1° |
C08 | C09 | C10 | H102 | 60.0° | 60.0° |
C08 | C09 | C10 | H101 | 60.0° | 180.0° |
C09 | C08 | C07 | H071 | 85.9° | 60.1° |
C09 | C08 | C07 | H3 | 29.3° | 60.0° |
C09 | C08 | H082 | H081 | 118.3° | 120.0° |
C08 | C09 | H091 | H092 | 115.7° | 120.0° |
C08 | C07 | C05 | H071 | 122.4° | 120.0° |
C08 | C07 | C05 | H3 | 122.4° | 120.0° |
C08 | C07 | C05 | C04 | 167.8° | 87.7° |
C08 | C07 | C05 | S06 | 6.2° | 92.3° |
C08 | C07 | H071 | H3 | 111.7° | 120.1° |
C07 | C08 | H082 | H081 | 118.2° | 120.0° |
C07 | C08 | C09 | H091 | 56.6° | 60.0° |
C07 | C08 | C09 | H092 | 60.7° | 60.0° |
C07 | C05 | C04 | S06 | 174.7° | 180.0° |
C07 | C05 | C04 | N12 | 177.0° | 180.0° |
C07 | C05 | S06 | C13 | 170.5° | 180.0° |
C05 | C07 | H071 | H3 | 111.8° | 119.9° |
C05 | C07 | C08 | H082 | 31.1° | 60.0° |
C05 | C07 | C08 | H081 | 87.8° | 59.9° |
O19 | C18 | C14 | O11 | 177.9° | 179.9° |
O19 | C18 | C14 | C13 | 115.9° | 0.0° |
O19 | C18 | C14 | C15 | 123.8° | 120.0° |
O19 | C18 | C14 | H141 | 2.8° | 120.0° |
O19 | C18 | O11 | H2 | 0.0° | 0.0° |
C05 | C04 | N12 | C13 | 21.9° | 0.0° |
C04 | C05 | S06 | C13 | 5.0° | 0.0° |
C04 | C05 | C07 | H071 | 69.7° | 152.3° |
C04 | C05 | C07 | H3 | 45.4° | 32.3° |
C05 | C04 | N12 | H4 | 98.9° | 180.0° |
N12 | C04 | C05 | S06 | 8.3° | 0.0° |
C04 | N12 | C13 | H4 | 120.9° | 180.0° |
C04 | N12 | C13 | C14 | 96.9° | 118.7° |
C04 | N12 | C13 | S06 | 23.8° | 0.0° |
C04 | N12 | C13 | H131 | 139.6° | 118.6° |
C05 | S06 | C13 | N12 | 15.0° | 0.0° |
C05 | S06 | C13 | C14 | 105.2° | 118.8° |
C05 | S06 | C13 | H131 | 134.2° | 118.6° |
S06 | C05 | C07 | H071 | 116.2° | 27.7° |
S06 | C05 | C07 | H3 | 128.6° | 147.7° |
C18 | C14 | C13 | N12 | 26.9° | 62.2° |
C18 | C14 | C13 | C15 | 121.3° | 120.0° |
C18 | C14 | C13 | H141 | 119.1° | 120.0° |
C18 | C14 | C15 | H141 | 121.4° | 120.0° |
C18 | C14 | C13 | S06 | 143.9° | 176.8° |
C18 | C14 | C15 | C17 | 75.7° | 59.2° |
C18 | C14 | C15 | O16 | 164.6° | 60.8° |
C18 | C14 | C13 | H131 | 97.5° | 60.5° |
C18 | C14 | C15 | H151 | 44.8° | 179.2° |
C14 | C18 | O11 | H2 | 177.9° | 180.0° |
N12 | C13 | C14 | S06 | 117.0° | 114.6° |
N12 | C13 | C14 | H131 | 124.4° | 122.7° |
N12 | C13 | C14 | C15 | 148.1° | 177.8° |
N12 | C13 | S06 | H131 | 119.2° | 118.6° |
N12 | C13 | C14 | H141 | 92.2° | 57.8° |
C13 | C14 | C15 | H141 | 119.8° | 120.0° |
C14 | C13 | S06 | H131 | 120.6° | 122.6° |
C13 | C14 | C15 | C17 | 165.5° | 60.8° |
C13 | C14 | C15 | O16 | 45.7° | 179.1° |
C13 | C14 | C15 | H151 | 74.1° | 59.1° |
C14 | C13 | N12 | H4 | 142.2° | 61.3° |
C13 | C14 | C18 | O11 | 62.1° | 180.0° |
C15 | C14 | C13 | S06 | 94.8° | 63.1° |
C14 | C15 | C17 | O16 | 119.0° | 120.0° |
C14 | C15 | C17 | H151 | 119.9° | 120.0° |
C14 | C15 | O16 | H151 | 118.7° | 120.0° |
C14 | C15 | C17 | H171 | 180.0° | 54.5° |
C14 | C15 | C17 | H172 | 60.0° | 174.5° |
C14 | C15 | C17 | H173 | 60.0° | 65.5° |
C15 | C14 | C13 | H131 | 23.7° | 59.5° |
C14 | C15 | O16 | H161 | 180.0° | 180.0° |
C15 | C14 | C18 | O11 | 58.3° | 60.0° |
S06 | C13 | C14 | H141 | 24.8° | 56.8° |
S06 | C13 | N12 | H4 | 97.1° | 180.0° |
C17 | C15 | O16 | H151 | 120.5° | 120.0° |
C15 | C17 | H171 | H172 | 120.0° | 120.0° |
C15 | C17 | H171 | H173 | 120.0° | 119.9° |
C15 | C17 | H172 | H173 | 120.0° | 120.0° |
C17 | C15 | C14 | H141 | 45.7° | 179.2° |
C17 | C15 | O16 | H161 | 59.2° | 60.0° |
O16 | C15 | C17 | H171 | 61.0° | 65.6° |
O16 | C15 | C17 | H172 | 179.0° | 54.4° |
O16 | C15 | C17 | H173 | 59.0° | 174.4° |
O16 | C15 | C14 | H141 | 74.0° | 59.1° |
H1 | C10 | H102 | H101 | 120.0° | 119.9° |
H1 | C10 | C09 | H091 | 58.7° | 60.0° |
H1 | C10 | C09 | H092 | 58.7° | 180.0° |
H102 | C10 | C09 | H091 | 61.3° | 180.0° |
H102 | C10 | C09 | H092 | 178.7° | 60.0° |
H101 | C10 | C09 | H091 | 178.7° | 60.0° |
H101 | C10 | C09 | H092 | 61.3° | 60.0° |
H171 | C17 | H172 | H173 | 120.0° | 120.1° |
H171 | C17 | C15 | H151 | 60.1° | 174.4° |
H172 | C17 | C15 | H151 | 60.0° | 65.6° |
H173 | C17 | C15 | H151 | 179.9° | 54.4° |
H131 | C13 | C14 | H141 | 143.4° | 179.5° |
H131 | C13 | N12 | H4 | 18.7° | 61.4° |
H151 | C15 | C14 | H141 | 166.1° | 60.9° |
H151 | C15 | O16 | H161 | 61.3° | 60.0° |
H071 | C07 | C08 | H082 | 153.5° | NaN° |
H071 | C07 | C08 | H081 | 34.7° | 60.0° |
H3 | C07 | C08 | H082 | 91.3° | 59.9° |
H3 | C07 | C08 | H081 | 149.8° | 179.9° |
H082 | C08 | C09 | H091 | 177.2° | 60.0° |
H082 | C08 | C09 | H092 | 59.8° | 180.0° |
H081 | C08 | C09 | H091 | 64.0° | 179.9° |
H081 | C08 | C09 | H092 | 178.7° | 60.0° |
H141 | C14 | C18 | O11 | 179.2° | 60.0° |