OZO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O24 | P21 | doub | 1.48Å | 1.65Å | |
O22 | P21 | sing | 1.61Å | 1.47Å | |
P21 | O23 | sing | 1.61Å | 1.46Å | |
P21 | O20 | sing | 1.61Å | 1.64Å | |
O20 | B18 | sing | 1.42Å | 1.34Å | |
C02 | C01 | sing | 1.53Å | 1.54Å | |
C02 | C03 | sing | 1.53Å | 1.54Å | |
B18 | C03 | sing | 1.57Å | 1.59Å | |
B18 | O19 | sing | 1.42Å | 1.35Å | |
C03 | N04 | sing | 1.47Å | 1.46Å | |
N04 | S05 | sing | 1.66Å | 1.73Å | |
O07 | S05 | doub | 1.42Å | 1.46Å | |
S05 | C08 | sing | 1.81Å | 1.80Å | |
S05 | O06 | doub | 1.42Å | 1.46Å | |
C08 | C09 | sing | 1.51Å | 1.53Å | |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.48Å | 1.52Å | |
C14 | O15 | doub | 1.21Å | 1.27Å | |
C14 | O16 | sing | 1.35Å | 1.27Å | |
C11 | H1 | sing | 1.08Å | 1.08Å | |
C12 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C02 | H8 | sing | 1.09Å | 1.10Å | |
C02 | H9 | sing | 1.09Å | 1.10Å | |
C03 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
N04 | H13 | sing | 0.97Å | 1.00Å | |
O16 | H14 | sing | 0.97Å | 0.95Å | |
O19 | H15 | sing | 0.97Å | 0.95Å | |
O22 | H16 | sing | 0.97Å | 0.95Å | |
O23 | H17 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O24 | P21 | O22 | 110.6° | 109.5° |
O24 | P21 | O23 | 113.5° | 109.5° |
O24 | P21 | O20 | 111.7° | 109.5° |
O22 | P21 | O23 | 102.1° | 109.5° |
O22 | P21 | O20 | 108.3° | 109.5° |
P21 | O22 | H16 | 109.5° | 114.0° |
O23 | P21 | O20 | 110.2° | 109.4° |
P21 | O23 | H17 | 109.5° | 114.0° |
P21 | O20 | B18 | 131.9° | 114.0° |
O20 | B18 | C03 | 103.9° | 120.0° |
O20 | B18 | O19 | 102.2° | 120.0° |
C01 | C02 | C03 | 114.1° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.5° | 109.4° |
C02 | C01 | H7 | 109.5° | 109.5° |
C01 | C02 | H8 | 108.3° | 109.4° |
C01 | C02 | H9 | 108.3° | 109.5° |
C02 | C03 | B18 | 111.3° | 109.5° |
C02 | C03 | N04 | 108.1° | 109.5° |
C03 | C02 | H8 | 108.3° | 109.5° |
C03 | C02 | H9 | 108.3° | 109.5° |
C02 | C03 | H10 | 108.9° | 109.5° |
C03 | B18 | O19 | 108.7° | 120.0° |
B18 | C03 | N04 | 110.3° | 109.5° |
B18 | C03 | H10 | 108.3° | 109.5° |
B18 | O19 | H15 | 109.5° | 114.0° |
C03 | N04 | S05 | 120.0° | 120.0° |
N04 | C03 | H10 | 109.9° | 109.4° |
C03 | N04 | H13 | 106.8° | 120.0° |
N04 | S05 | O07 | 110.2° | 104.3° |
N04 | S05 | C08 | 109.2° | 104.5° |
N04 | S05 | O06 | 112.4° | 104.3° |
S05 | N04 | H13 | 106.8° | 120.0° |
O07 | S05 | C08 | 111.4° | 110.5° |
O07 | S05 | O06 | 103.1° | 121.0° |
C08 | S05 | O06 | 110.4° | 110.5° |
S05 | C08 | C09 | 110.2° | 109.5° |
S05 | C08 | H11 | 109.3° | 109.5° |
S05 | C08 | H12 | 109.3° | 109.5° |
C08 | C09 | C10 | 121.6° | 119.9° |
C08 | C09 | C17 | 118.6° | 119.9° |
C09 | C08 | H11 | 109.3° | 109.5° |
C09 | C08 | H12 | 109.3° | 109.4° |
C10 | C09 | C17 | 119.7° | 120.2° |
C09 | C10 | C11 | 119.2° | 120.3° |
C09 | C10 | H3 | 120.4° | 119.8° |
C09 | C17 | C13 | 121.0° | 119.8° |
C09 | C17 | H4 | 119.5° | 120.1° |
C10 | C11 | C12 | 120.8° | 120.2° |
C10 | C11 | H1 | 119.6° | 119.9° |
C11 | C10 | H3 | 120.4° | 119.9° |
C17 | C13 | C12 | 119.8° | 119.7° |
C17 | C13 | C14 | 119.6° | 120.1° |
C13 | C17 | H4 | 119.5° | 120.1° |
C11 | C12 | C13 | 119.5° | 119.8° |
C12 | C11 | H1 | 119.6° | 119.9° |
C11 | C12 | H2 | 120.3° | 120.1° |
C12 | C13 | C14 | 120.6° | 120.2° |
C13 | C12 | H2 | 120.2° | 120.0° |
C13 | C14 | O15 | 119.3° | 120.0° |
C13 | C14 | O16 | 119.6° | 120.0° |
O15 | C14 | O16 | 121.1° | 120.1° |
C14 | O16 | H14 | 109.5° | 117.0° |
H5 | C01 | H6 | 109.5° | 109.5° |
H5 | C01 | H7 | 109.5° | 109.5° |
H6 | C01 | H7 | 109.4° | 109.6° |
H8 | C02 | H9 | 109.5° | 109.5° |
H11 | C08 | H12 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O24 | P21 | O22 | O23 | 121.0° | 120.0° |
O24 | P21 | O22 | O20 | 122.7° | 120.0° |
O24 | P21 | O23 | O20 | 126.1° | 120.0° |
O24 | P21 | O20 | B18 | 31.6° | 60.0° |
O24 | P21 | O22 | H16 | 0.0° | 60.0° |
O24 | P21 | O23 | H17 | 0.0° | 180.0° |
O22 | P21 | O23 | O20 | 114.9° | 120.0° |
O22 | P21 | O20 | B18 | 153.6° | 180.0° |
O22 | P21 | O23 | H17 | 119.0° | 60.0° |
O23 | P21 | O20 | B18 | 95.5° | 60.0° |
O23 | P21 | O22 | H16 | 121.0° | 60.0° |
P21 | O20 | B18 | C03 | 146.8° | 180.0° |
P21 | O20 | B18 | O19 | 100.2° | 0.1° |
O20 | P21 | O22 | H16 | 122.7° | 180.0° |
O20 | P21 | O23 | H17 | 126.1° | 60.0° |
O20 | B18 | C03 | C02 | 55.9° | 60.0° |
O20 | B18 | C03 | O19 | 108.3° | 179.9° |
O20 | B18 | C03 | N04 | 64.2° | 180.0° |
O20 | B18 | C03 | H10 | 175.6° | 60.1° |
O20 | B18 | O19 | H15 | 180.0° | 0.1° |
C01 | C02 | C03 | H8 | 120.7° | 119.9° |
C01 | C02 | C03 | H9 | 120.7° | 120.0° |
C01 | C02 | C03 | B18 | 95.8° | 60.0° |
C01 | C02 | C03 | N04 | 25.5° | 180.0° |
C02 | C01 | H5 | H6 | 120.0° | 119.9° |
C02 | C01 | H5 | H7 | 120.0° | 120.0° |
C02 | C01 | H6 | H7 | 120.0° | 120.0° |
C01 | C02 | H8 | H9 | 117.9° | 120.0° |
C01 | C02 | C03 | H10 | 144.8° | 60.1° |
C02 | C03 | B18 | N04 | 120.0° | 120.0° |
C02 | C03 | B18 | H10 | 119.7° | 120.0° |
C02 | C03 | B18 | O19 | 164.1° | 119.9° |
C02 | C03 | N04 | H10 | 118.7° | 120.0° |
C02 | C03 | N04 | S05 | 83.6° | 90.0° |
C03 | C02 | C01 | H5 | 180.0° | 60.0° |
C03 | C02 | C01 | H6 | 60.0° | 60.0° |
C03 | C02 | C01 | H7 | 60.0° | 180.0° |
C03 | C02 | H8 | H9 | 117.9° | 120.1° |
C02 | C03 | N04 | H13 | 154.9° | 90.0° |
B18 | C03 | N04 | H10 | 119.3° | 120.0° |
B18 | C03 | N04 | S05 | 154.5° | 150.0° |
B18 | C03 | C02 | H8 | 143.5° | 59.9° |
B18 | C03 | C02 | H9 | 24.8° | 180.0° |
B18 | C03 | N04 | H13 | 33.0° | 30.1° |
C03 | B18 | O19 | H15 | 70.6° | 180.0° |
O19 | B18 | C03 | N04 | 44.1° | 0.1° |
O19 | B18 | C03 | H10 | 76.2° | 120.0° |
C03 | N04 | S05 | H13 | 121.5° | 180.0° |
C03 | N04 | S05 | O07 | 45.7° | 178.9° |
C03 | N04 | S05 | C08 | 77.0° | 65.0° |
C03 | N04 | S05 | O06 | 160.1° | 51.1° |
N04 | C03 | C02 | H8 | 95.2° | 60.1° |
N04 | C03 | C02 | H9 | 146.2° | 60.0° |
N04 | S05 | O07 | C08 | 121.4° | 111.8° |
N04 | S05 | O07 | O06 | 120.2° | 116.7° |
N04 | S05 | C08 | O06 | 124.1° | 111.6° |
N04 | S05 | C08 | C09 | 171.8° | 180.0° |
S05 | N04 | C03 | H10 | 35.2° | 30.0° |
N04 | S05 | C08 | H11 | 68.1° | 60.0° |
N04 | S05 | C08 | H12 | 51.7° | 60.0° |
O07 | S05 | C08 | O06 | 113.9° | 136.7° |
O07 | S05 | C08 | C09 | 66.2° | 68.4° |
O07 | S05 | C08 | H11 | 53.9° | 51.6° |
O07 | S05 | C08 | H12 | 173.7° | 171.6° |
O07 | S05 | N04 | H13 | 167.2° | 1.1° |
S05 | C08 | C09 | H11 | 120.1° | 120.1° |
S05 | C08 | C09 | H12 | 120.1° | 120.0° |
S05 | C08 | C09 | C10 | 63.9° | 90.0° |
S05 | C08 | C09 | C17 | 117.6° | 90.0° |
S05 | C08 | H11 | H12 | 119.7° | 120.0° |
C08 | S05 | N04 | H13 | 44.5° | 115.0° |
O06 | S05 | C08 | C09 | 47.7° | 68.4° |
O06 | S05 | C08 | H11 | 167.8° | 171.6° |
O06 | S05 | C08 | H12 | 72.4° | 51.6° |
O06 | S05 | N04 | H13 | 78.4° | 128.9° |
C08 | C09 | C10 | C17 | 178.4° | 180.0° |
C08 | C09 | C10 | C11 | 178.7° | 180.0° |
C08 | C09 | C17 | C13 | 178.8° | 179.7° |
C08 | C09 | C10 | H3 | 1.3° | 0.0° |
C08 | C09 | C17 | H4 | 1.2° | 0.2° |
C09 | C08 | H11 | H12 | 119.7° | 119.9° |
C09 | C10 | C11 | H3 | 180.0° | 180.0° |
C10 | C09 | C17 | C13 | 0.4° | 0.3° |
C09 | C10 | C11 | C12 | 0.2° | 0.0° |
C09 | C10 | C11 | H1 | 179.8° | 179.7° |
C10 | C09 | C17 | H4 | 179.6° | 179.8° |
C10 | C09 | C08 | H11 | 56.2° | 150.0° |
C10 | C09 | C08 | H12 | 176.0° | 30.0° |
C17 | C09 | C10 | C11 | 0.3° | 0.0° |
C09 | C17 | C13 | H4 | 180.0° | 179.5° |
C09 | C17 | C13 | C12 | 0.4° | 0.6° |
C09 | C17 | C13 | C14 | 179.3° | 180.0° |
C17 | C09 | C10 | H3 | 179.7° | 180.0° |
C17 | C09 | C08 | H11 | 122.2° | 30.1° |
C17 | C09 | C08 | H12 | 2.5° | 150.0° |
C10 | C11 | C12 | H1 | 180.0° | 179.7° |
C10 | C11 | C12 | C13 | 0.2° | 0.3° |
C10 | C11 | C12 | H2 | 179.8° | 179.8° |
C17 | C13 | C12 | C11 | 0.3° | 0.6° |
C17 | C13 | C12 | C14 | 179.7° | 179.4° |
C17 | C13 | C14 | O15 | 18.5° | 0.5° |
C17 | C13 | C14 | O16 | 162.6° | 179.5° |
C17 | C13 | C12 | H2 | 179.7° | 179.5° |
C11 | C12 | C13 | H2 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 179.4° | 180.0° |
C12 | C11 | C10 | H3 | 179.8° | 180.0° |
C12 | C13 | C14 | O15 | 161.2° | 180.0° |
C12 | C13 | C14 | O16 | 17.8° | 0.1° |
C13 | C12 | C11 | H1 | 179.8° | 180.0° |
C12 | C13 | C17 | H4 | 179.6° | 180.0° |
C13 | C14 | O15 | O16 | 178.9° | 180.0° |
C14 | C13 | C12 | H2 | 0.6° | 0.1° |
C14 | C13 | C17 | H4 | 0.7° | 0.5° |
C13 | C14 | O16 | H14 | 178.9° | 180.0° |
O15 | C14 | O16 | H14 | 0.0° | 0.0° |
H1 | C11 | C12 | H2 | 0.2° | 0.1° |
H1 | C11 | C10 | H3 | 0.2° | 0.3° |
H5 | C01 | H6 | H7 | 120.0° | 120.0° |
H5 | C01 | C02 | H8 | 59.3° | 60.0° |
H5 | C01 | C02 | H9 | 59.3° | 180.0° |
H6 | C01 | C02 | H8 | 60.7° | 179.9° |
H6 | C01 | C02 | H9 | 179.4° | 60.1° |
H7 | C01 | C02 | H8 | 179.3° | 60.0° |
H7 | C01 | C02 | H9 | 60.7° | 60.0° |
H8 | C02 | C03 | H10 | 24.2° | 180.0° |
H9 | C02 | C03 | H10 | 94.5° | 59.9° |
H10 | C03 | N04 | H13 | 86.3° | 150.1° |