WNU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O29 | P28 | doub | 1.48Å | 1.58Å | |
CL1 | C22 | sing | 1.74Å | 1.76Å | |
P28 | O27 | sing | 1.63Å | 1.64Å | |
P28 | O31 | sing | 1.61Å | 1.53Å | |
P28 | O30 | sing | 1.62Å | 1.58Å | |
O27 | C03 | sing | 1.43Å | 1.46Å | |
O26 | C04 | sing | 1.43Å | 1.41Å | |
C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
O30 | C01 | sing | 1.45Å | 1.52Å | |
C03 | C04 | sing | 1.53Å | 1.51Å | |
C03 | C02 | sing | 1.55Å | 1.50Å | |
C04 | C05 | sing | 1.55Å | 1.55Å | |
C20 | C19 | doub | 1.39Å | 1.44Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C02 | C01 | sing | 1.52Å | 1.50Å | |
C02 | O06 | sing | 1.43Å | 1.42Å | |
C05 | O06 | sing | 1.45Å | 1.46Å | |
C05 | N07 | sing | 1.47Å | 1.49Å | |
C19 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
C19 | S18 | sing | 1.76Å | 1.80Å | |
N14 | C08 | sing | 1.34Å | 1.36Å | |
N14 | C13 | doub | 1.31Å | 1.50Å | |
N07 | C08 | sing | 1.37Å | 1.44Å | Aromatic |
N07 | C17 | sing | 1.37Å | 1.42Å | Aromatic |
N15 | C13 | sing | 1.37Å | 1.43Å | |
C08 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
S18 | C17 | sing | 1.76Å | 1.72Å | |
C13 | N12 | sing | 1.36Å | 1.41Å | |
C17 | N16 | doub | 1.31Å | 1.40Å | Aromatic |
C09 | N16 | sing | 1.36Å | 1.46Å | Aromatic |
C09 | C10 | sing | 1.41Å | 1.50Å | |
N12 | C10 | sing | 1.35Å | 1.38Å | |
C10 | O11 | doub | 1.22Å | 1.36Å | |
N12 | H121 | sing | 0.97Å | 1.00Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
N15 | H152 | sing | 0.97Å | 1.00Å | |
N15 | H151 | sing | 0.97Å | 1.00Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
O26 | H261 | sing | 0.97Å | 0.95Å | |
O31 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O29 | P28 | O27 | 104.8° | 110.0° |
O29 | P28 | O31 | 117.9° | 109.9° |
O29 | P28 | O30 | 102.6° | 110.0° |
CL1 | C22 | C21 | 121.4° | 119.9° |
CL1 | C22 | C23 | 118.1° | 119.9° |
O27 | P28 | O31 | 115.3° | 110.0° |
O27 | P28 | O30 | 103.6° | 106.9° |
P28 | O27 | C03 | 110.2° | 116.6° |
O31 | P28 | O30 | 110.9° | 110.0° |
P28 | O31 | H1 | 109.5° | 114.0° |
P28 | O30 | C01 | 113.4° | 120.2° |
O27 | C03 | C04 | 112.2° | 114.6° |
O27 | C03 | C02 | 112.5° | 106.2° |
O27 | C03 | H031 | 109.2° | 111.8° |
O26 | C04 | C03 | 117.9° | 110.7° |
O26 | C04 | C05 | 109.5° | 110.6° |
O26 | C04 | H041 | 111.1° | 110.7° |
C04 | O26 | H261 | 109.5° | 114.0° |
C22 | C21 | C20 | 118.4° | 120.1° |
C21 | C22 | C23 | 120.6° | 120.1° |
C22 | C21 | H211 | 120.8° | 120.0° |
C21 | C20 | C19 | 120.7° | 119.9° |
C21 | C20 | H201 | 119.6° | 120.1° |
C20 | C21 | H211 | 120.8° | 120.0° |
C22 | C23 | C24 | 120.7° | 120.1° |
C22 | C23 | H231 | 119.7° | 119.9° |
O30 | C01 | C02 | 107.7° | 106.8° |
O30 | C01 | H012 | 109.9° | 109.9° |
O30 | C01 | H011 | 109.9° | 110.0° |
C04 | C03 | C02 | 105.4° | 100.9° |
C03 | C04 | C05 | 98.5° | 103.3° |
C04 | C03 | H031 | 108.6° | 111.2° |
C03 | C04 | H041 | 109.7° | 110.7° |
C03 | C02 | C01 | 111.6° | 109.1° |
C03 | C02 | O06 | 101.8° | 103.0° |
C03 | C02 | H021 | 106.9° | 108.8° |
C02 | C03 | H031 | 108.7° | 111.4° |
C04 | C05 | O06 | 109.8° | 107.1° |
C04 | C05 | N07 | 112.9° | 109.9° |
C05 | C04 | H041 | 109.2° | 110.7° |
C04 | C05 | H051 | 109.6° | 109.9° |
C20 | C19 | C24 | 119.8° | 119.8° |
C20 | C19 | S18 | 124.0° | 120.1° |
C19 | C20 | H201 | 119.6° | 120.0° |
C23 | C24 | C19 | 119.8° | 120.0° |
C23 | C24 | H241 | 120.1° | 120.0° |
C24 | C23 | H231 | 119.6° | 120.0° |
C01 | C02 | O06 | 120.9° | 116.6° |
C02 | C01 | H012 | 109.9° | 110.0° |
C02 | C01 | H011 | 109.9° | 110.1° |
C01 | C02 | H021 | 106.9° | 109.5° |
C02 | O06 | C05 | 103.2° | 105.4° |
O06 | C02 | H021 | 107.9° | 109.5° |
O06 | C05 | N07 | 103.2° | 109.9° |
O06 | C05 | H051 | 110.9° | 109.9° |
C05 | N07 | C08 | 127.1° | 126.3° |
C05 | N07 | C17 | 124.7° | 126.2° |
N07 | C05 | H051 | 110.4° | 110.0° |
C24 | C19 | S18 | 116.2° | 120.1° |
C19 | C24 | H241 | 120.1° | 120.0° |
C19 | S18 | C17 | 95.3° | 100.0° |
C08 | N14 | C13 | 116.9° | 121.1° |
N14 | C08 | N07 | 130.0° | 134.0° |
N14 | C08 | C09 | 124.0° | 119.7° |
N14 | C13 | N15 | 117.9° | 119.1° |
N14 | C13 | N12 | 120.7° | 121.9° |
C08 | N07 | C17 | 108.2° | 107.5° |
N07 | C08 | C09 | 105.9° | 106.3° |
N07 | C17 | S18 | 124.5° | 125.2° |
N07 | C17 | N16 | 110.6° | 109.5° |
N15 | C13 | N12 | 121.4° | 119.0° |
C13 | N15 | H152 | 120.0° | 120.1° |
C13 | N15 | H151 | 120.0° | 120.0° |
C08 | C09 | N16 | 110.4° | 107.4° |
C08 | C09 | C10 | 118.1° | 118.6° |
S18 | C17 | N16 | 124.9° | 125.2° |
C13 | N12 | C10 | 121.3° | 120.3° |
C13 | N12 | H121 | 119.4° | 119.9° |
C17 | N16 | C09 | 104.9° | 109.3° |
N16 | C09 | C10 | 131.6° | 134.0° |
C09 | C10 | N12 | 119.1° | 118.4° |
C09 | C10 | O11 | 117.8° | 120.8° |
N12 | C10 | O11 | 123.1° | 120.8° |
C10 | N12 | H121 | 119.4° | 119.8° |
H012 | C01 | H011 | 109.5° | 110.0° |
H152 | N15 | H151 | 120.0° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O29 | P28 | O27 | O31 | 131.3° | 121.2° |
O29 | P28 | O27 | O30 | 107.3° | 119.4° |
O29 | P28 | O31 | O30 | 117.8° | 121.3° |
O29 | P28 | O27 | C03 | 163.5° | 157.5° |
O29 | P28 | O30 | C01 | 167.4° | 153.4° |
O29 | P28 | O31 | H1 | 0.0° | 58.7° |
CL1 | C22 | C21 | C23 | 180.0° | 180.0° |
CL1 | C22 | C21 | C20 | 179.9° | 180.0° |
CL1 | C22 | C23 | C24 | 180.0° | 179.7° |
CL1 | C22 | C21 | H211 | 0.1° | 0.1° |
CL1 | C22 | C23 | H231 | 0.1° | 0.0° |
O27 | P28 | O31 | O30 | 117.4° | 117.5° |
O27 | P28 | O30 | C01 | 58.4° | 34.0° |
P28 | O27 | C03 | C04 | 178.4° | 167.9° |
P28 | O27 | C03 | C02 | 59.7° | 57.4° |
P28 | O27 | C03 | H031 | 61.1° | 64.3° |
O27 | P28 | O31 | H1 | 124.8° | 180.0° |
O31 | P28 | O27 | C03 | 65.2° | 81.3° |
O31 | P28 | O30 | C01 | 65.8° | 85.3° |
O30 | P28 | O27 | C03 | 56.2° | 38.1° |
P28 | O30 | C01 | C02 | 61.1° | 49.7° |
P28 | O30 | C01 | H012 | 179.2° | 69.6° |
P28 | O30 | C01 | H011 | 58.6° | 169.1° |
O30 | P28 | O31 | H1 | 117.8° | 62.6° |
O27 | C03 | C04 | O26 | 33.4° | 20.9° |
O27 | C03 | C04 | C02 | 122.8° | 113.6° |
O27 | C03 | C04 | H031 | 120.9° | 128.1° |
O27 | C03 | C02 | H031 | 121.1° | 122.0° |
O27 | C03 | C04 | C05 | 150.8° | 139.4° |
O27 | C03 | C02 | C01 | 61.0° | 72.6° |
O27 | C03 | C02 | O06 | 168.6° | 162.9° |
O27 | C03 | C02 | H021 | 55.6° | 46.7° |
O27 | C03 | C04 | H041 | 95.2° | 102.2° |
O26 | C04 | C03 | C05 | 117.4° | 118.5° |
O26 | C04 | C03 | H041 | 128.6° | 123.1° |
O26 | C04 | C03 | C02 | 89.4° | 92.7° |
O26 | C04 | C05 | H041 | 121.9° | 123.0° |
O26 | C04 | C05 | O06 | 121.7° | 117.3° |
O26 | C04 | C05 | N07 | 123.9° | 123.4° |
O26 | C04 | C03 | H031 | 154.3° | 149.0° |
O26 | C04 | C05 | H051 | 0.3° | 2.1° |
C22 | C21 | C20 | H211 | 180.0° | 179.9° |
C22 | C21 | C20 | C19 | 0.1° | 0.0° |
C21 | C22 | C23 | C24 | 0.1° | 0.4° |
C22 | C21 | C20 | H201 | 179.9° | 179.8° |
C21 | C22 | C23 | H231 | 179.9° | 180.0° |
C20 | C21 | C22 | C23 | 0.1° | 0.0° |
C21 | C20 | C19 | H201 | 180.0° | 179.7° |
C21 | C20 | C19 | C24 | 0.0° | 0.3° |
C21 | C20 | C19 | S18 | 179.4° | 179.7° |
C22 | C23 | C24 | H231 | 180.0° | 179.7° |
C22 | C23 | C24 | C19 | 0.0° | 0.6° |
C23 | C22 | C21 | H211 | 179.9° | 179.9° |
C22 | C23 | C24 | H241 | 180.0° | 180.0° |
O30 | C01 | C02 | C03 | 58.3° | 67.1° |
O30 | C01 | C02 | H012 | 119.7° | 119.3° |
O30 | C01 | C02 | H011 | 119.8° | 119.3° |
O30 | C01 | C02 | O06 | 178.0° | 176.8° |
O30 | C01 | H012 | H011 | 120.8° | 121.2° |
O30 | C01 | C02 | H021 | 58.3° | 51.8° |
C04 | C03 | C02 | H031 | 116.3° | 118.2° |
C03 | C04 | C05 | H041 | 114.4° | 118.5° |
C04 | C03 | C02 | C01 | 176.4° | 167.5° |
C04 | C03 | C02 | O06 | 46.1° | 43.0° |
C03 | C04 | C05 | O06 | 2.0° | 1.2° |
C03 | C04 | C05 | N07 | 112.5° | 118.2° |
C04 | C03 | C02 | H021 | 67.0° | 73.1° |
C03 | C04 | C05 | H051 | 124.0° | 120.6° |
C03 | C04 | O26 | H261 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 28.0° | 25.7° |
C03 | C02 | C01 | O06 | 119.6° | 116.0° |
C03 | C02 | C01 | H021 | 116.6° | 118.9° |
C03 | C02 | O06 | H021 | 112.3° | 115.6° |
C03 | C02 | O06 | C05 | 42.9° | 43.6° |
C03 | C02 | C01 | H012 | 178.0° | 52.1° |
C03 | C02 | C01 | H011 | 61.4° | 173.5° |
C02 | C03 | C04 | H041 | 142.1° | 144.2° |
C04 | C05 | O06 | C02 | 26.0° | 26.8° |
C04 | C05 | O06 | N07 | 120.5° | 119.4° |
C04 | C05 | O06 | H051 | 121.2° | 119.4° |
C04 | C05 | N07 | H051 | 123.1° | 121.2° |
C04 | C05 | N07 | C08 | 59.9° | 105.0° |
C04 | C05 | N07 | C17 | 120.7° | 75.0° |
C05 | C04 | C03 | H031 | 88.4° | 92.6° |
C05 | C04 | O26 | H261 | 68.7° | 66.1° |
C20 | C19 | C24 | C23 | 0.0° | 0.6° |
C20 | C19 | C24 | S18 | 179.5° | 180.0° |
C20 | C19 | S18 | C17 | 116.8° | 94.8° |
C19 | C20 | C21 | H211 | 179.9° | 179.9° |
C20 | C19 | C24 | H241 | 180.0° | 180.0° |
C23 | C24 | C19 | H241 | 180.0° | 179.4° |
C23 | C24 | C19 | S18 | 179.5° | 179.4° |
C01 | C02 | O06 | H021 | 123.4° | 125.0° |
C01 | C02 | O06 | C05 | 167.2° | 163.0° |
C02 | C01 | H012 | H011 | 120.8° | 121.5° |
C01 | C02 | C03 | H031 | 60.2° | 49.3° |
C02 | O06 | C05 | N07 | 146.5° | 146.1° |
O06 | C02 | C01 | H012 | 62.3° | 63.9° |
O06 | C02 | C01 | H011 | 58.2° | 57.5° |
O06 | C02 | C03 | H031 | 70.2° | 75.1° |
C02 | O06 | C05 | H051 | 95.2° | 92.6° |
O06 | C05 | N07 | H051 | 118.5° | 121.2° |
O06 | C05 | N07 | C08 | 58.5° | 137.3° |
O06 | C05 | N07 | C17 | 120.9° | 42.6° |
C05 | O06 | C02 | H021 | 69.4° | 72.0° |
O06 | C05 | C04 | H041 | 116.5° | 119.7° |
C05 | N07 | C08 | N14 | 1.4° | 0.0° |
C05 | N07 | C08 | C17 | 179.5° | 180.0° |
C05 | N07 | C08 | C09 | 179.0° | 180.0° |
C05 | N07 | C17 | S18 | 2.0° | 0.0° |
C05 | N07 | C17 | N16 | 178.8° | 180.0° |
N07 | C05 | C04 | H041 | 2.0° | 0.3° |
C24 | C19 | S18 | C17 | 62.6° | 85.1° |
C24 | C19 | C20 | H201 | 180.0° | 179.9° |
C19 | C24 | C23 | H231 | 179.9° | 179.7° |
C19 | S18 | C17 | N07 | 80.7° | 174.9° |
C19 | S18 | C17 | N16 | 98.4° | 5.1° |
S18 | C19 | C20 | H201 | 0.6° | 0.0° |
S18 | C19 | C24 | H241 | 0.6° | 0.0° |
N14 | C08 | N07 | C09 | 179.6° | 180.0° |
N14 | C08 | N07 | C17 | 179.1° | 180.0° |
C08 | N14 | C13 | N15 | 179.3° | 179.8° |
C08 | N14 | C13 | N12 | 0.5° | 0.3° |
N14 | C08 | C09 | N16 | 179.6° | 180.0° |
N14 | C08 | C09 | C10 | 0.5° | 0.0° |
C13 | N14 | C08 | N07 | 179.5° | 179.7° |
N14 | C13 | N15 | N12 | 179.8° | 180.0° |
C13 | N14 | C08 | C09 | 0.0° | 0.3° |
N14 | C13 | N12 | C10 | 0.4° | 0.0° |
N14 | C13 | N12 | H121 | 179.5° | 180.0° |
N14 | C13 | N15 | H152 | 0.0° | 180.0° |
N14 | C13 | N15 | H151 | 180.0° | 0.1° |
C08 | N07 | C17 | S18 | 178.4° | 180.0° |
C08 | N07 | C17 | N16 | 0.8° | 0.0° |
N07 | C08 | C09 | N16 | 0.1° | 0.0° |
N07 | C08 | C09 | C10 | 179.9° | 180.0° |
C08 | N07 | C05 | H051 | 177.0° | 16.2° |
C17 | N07 | C08 | C09 | 0.5° | 0.0° |
N07 | C17 | S18 | N16 | 179.1° | 180.0° |
N07 | C17 | N16 | C09 | 0.7° | 0.0° |
C17 | N07 | C05 | H051 | 2.4° | 163.8° |
N15 | C13 | N12 | C10 | 179.3° | 180.0° |
N15 | C13 | N12 | H121 | 0.7° | 0.1° |
C13 | N15 | H152 | H151 | 180.0° | 179.9° |
C08 | C09 | N16 | C17 | 0.4° | 0.0° |
C08 | C09 | N16 | C10 | 179.9° | 180.0° |
C08 | C09 | C10 | N12 | 0.6° | 0.2° |
C08 | C09 | C10 | O11 | 179.8° | 180.0° |
S18 | C17 | N16 | C09 | 178.5° | 180.0° |
C13 | N12 | C10 | C09 | 0.1° | 0.2° |
C13 | N12 | C10 | H121 | 180.0° | 180.0° |
C13 | N12 | C10 | O11 | 179.7° | 180.0° |
N12 | C13 | N15 | H152 | 179.8° | 0.0° |
N12 | C13 | N15 | H151 | 0.2° | 180.0° |
C17 | N16 | C09 | C10 | 179.7° | 180.0° |
N16 | C09 | C10 | N12 | 179.6° | 179.8° |
N16 | C09 | C10 | O11 | 0.0° | 0.0° |
C09 | C10 | N12 | O11 | 179.6° | 179.7° |
C09 | C10 | N12 | H121 | 180.0° | 179.7° |
O11 | C10 | N12 | H121 | 0.4° | 0.0° |
H201 | C20 | C21 | H211 | 0.1° | 0.3° |
H241 | C24 | C23 | H231 | 0.0° | 0.3° |
H012 | C01 | C02 | H021 | 61.5° | 171.1° |
H011 | C01 | C02 | H021 | 178.0° | 67.5° |
H021 | C02 | C03 | H031 | 176.8° | 168.7° |
H031 | C03 | C04 | H041 | 25.7° | 25.9° |
H041 | C04 | C05 | H051 | 121.6° | 120.9° |
H041 | C04 | O26 | H261 | 52.1° | 57.0° |