1KK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O13 | P12 | doub | 1.48Å | 1.51Å | |
P12 | C11 | sing | 1.82Å | 1.78Å | |
P12 | O15 | sing | 1.61Å | 1.53Å | |
P12 | O14 | sing | 1.61Å | 1.51Å | |
C11 | C10 | sing | 1.53Å | 1.48Å | |
O18 | C16 | doub | 1.21Å | 1.26Å | |
O09 | C10 | sing | 1.43Å | 1.50Å | |
O09 | C08 | sing | 1.43Å | 1.41Å | |
C10 | C16 | sing | 1.51Å | 1.52Å | |
C16 | O17 | sing | 1.34Å | 1.28Å | |
C08 | C07 | sing | 1.53Å | 1.59Å | |
C06 | C07 | sing | 1.53Å | 1.55Å | |
C06 | N05 | sing | 1.47Å | 1.54Å | |
N21 | C22 | doub | 1.32Å | 1.36Å | Aromatic |
N21 | C04 | sing | 1.33Å | 1.37Å | Aromatic |
C22 | N23 | sing | 1.32Å | 1.38Å | Aromatic |
N05 | C04 | sing | 1.37Å | 1.37Å | Aromatic |
N05 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
C04 | C03 | doub | 1.41Å | 1.46Å | Aromatic |
N23 | C02 | doub | 1.33Å | 1.35Å | Aromatic |
C19 | N20 | doub | 1.30Å | 1.37Å | Aromatic |
C03 | C02 | sing | 1.40Å | 1.42Å | Aromatic |
C03 | N20 | sing | 1.35Å | 1.42Å | Aromatic |
C02 | N01 | sing | 1.38Å | 1.41Å | |
C06 | H1 | sing | 1.09Å | 1.10Å | |
C06 | H2 | sing | 1.09Å | 1.10Å | |
C07 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C22 | H11 | sing | 1.08Å | 1.08Å | |
N01 | H12 | sing | 0.97Å | 1.00Å | |
N01 | H13 | sing | 0.97Å | 1.00Å | |
O14 | H14 | sing | 0.97Å | 0.95Å | |
O15 | H15 | sing | 0.97Å | 0.95Å | |
O17 | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O13 | P12 | C11 | 106.6° | 109.5° |
O13 | P12 | O15 | 116.8° | 109.4° |
O13 | P12 | O14 | 112.0° | 109.4° |
C11 | P12 | O15 | 105.8° | 109.5° |
C11 | P12 | O14 | 105.3° | 109.5° |
P12 | C11 | C10 | 111.4° | 109.5° |
P12 | C11 | H8 | 109.0° | 109.5° |
P12 | C11 | H9 | 109.0° | 109.4° |
O15 | P12 | O14 | 109.5° | 109.5° |
P12 | O15 | H15 | 109.5° | 113.9° |
P12 | O14 | H14 | 109.5° | 114.0° |
C11 | C10 | O09 | 108.1° | 109.5° |
C11 | C10 | C16 | 111.2° | 109.5° |
C11 | C10 | H7 | 110.3° | 109.5° |
C10 | C11 | H8 | 109.0° | 109.5° |
C10 | C11 | H9 | 109.0° | 109.4° |
O18 | C16 | C10 | 118.0° | 120.0° |
O18 | C16 | O17 | 122.3° | 120.0° |
C10 | O09 | C08 | 118.4° | 114.1° |
O09 | C10 | C16 | 107.4° | 109.5° |
O09 | C10 | H7 | 110.1° | 109.4° |
O09 | C08 | C07 | 109.8° | 109.5° |
O09 | C08 | H5 | 109.4° | 109.5° |
O09 | C08 | H6 | 109.4° | 109.5° |
C10 | C16 | O17 | 119.7° | 120.0° |
C16 | C10 | H7 | 109.7° | 109.5° |
C16 | O17 | H16 | 109.5° | 117.0° |
C08 | C07 | C06 | 114.0° | 109.5° |
C08 | C07 | H3 | 108.3° | 109.5° |
C08 | C07 | H4 | 108.3° | 109.5° |
C07 | C08 | H5 | 109.4° | 109.5° |
C07 | C08 | H6 | 109.4° | 109.5° |
C07 | C06 | N05 | 112.3° | 109.5° |
C07 | C06 | H1 | 108.8° | 109.4° |
C07 | C06 | H2 | 108.8° | 109.4° |
C06 | C07 | H3 | 108.3° | 109.4° |
C06 | C07 | H4 | 108.3° | 109.5° |
C06 | N05 | C04 | 129.4° | 126.3° |
C06 | N05 | C19 | 122.8° | 126.3° |
N05 | C06 | H1 | 108.7° | 109.5° |
N05 | C06 | H2 | 108.7° | 109.5° |
C22 | N21 | C04 | 114.2° | 120.7° |
N21 | C22 | N23 | 127.4° | 122.5° |
N21 | C22 | H11 | 116.3° | 118.8° |
N21 | C04 | N05 | 130.9° | 135.0° |
N21 | C04 | C03 | 122.2° | 119.0° |
C22 | N23 | C02 | 119.3° | 121.2° |
N23 | C22 | H11 | 116.3° | 118.8° |
C04 | N05 | C19 | 107.8° | 107.4° |
N05 | C04 | C03 | 106.9° | 106.0° |
N05 | C19 | N20 | 111.8° | 109.9° |
N05 | C19 | H10 | 124.1° | 125.0° |
C04 | C03 | C02 | 118.7° | 118.2° |
C04 | C03 | N20 | 107.8° | 107.1° |
N23 | C02 | C03 | 118.2° | 118.5° |
N23 | C02 | N01 | 117.3° | 120.8° |
C19 | N20 | C03 | 105.6° | 109.5° |
N20 | C19 | H10 | 124.1° | 125.1° |
C02 | C03 | N20 | 133.5° | 134.7° |
C03 | C02 | N01 | 124.5° | 120.8° |
C02 | N01 | H12 | 109.5° | 120.0° |
C02 | N01 | H13 | 109.5° | 120.0° |
H1 | C06 | H2 | 109.5° | 109.5° |
H3 | C07 | H4 | 109.5° | 109.4° |
H5 | C08 | H6 | 109.5° | 109.4° |
H8 | C11 | H9 | 109.4° | 109.5° |
H12 | N01 | H13 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O13 | P12 | C11 | O15 | 124.9° | 120.0° |
O13 | P12 | C11 | O14 | 119.2° | 119.9° |
O13 | P12 | O15 | O14 | 128.7° | 119.9° |
O13 | P12 | C11 | C10 | 158.8° | 55.1° |
O13 | P12 | C11 | H8 | 38.5° | 65.0° |
O13 | P12 | C11 | H9 | 80.9° | 175.0° |
O13 | P12 | O14 | H14 | 0.0° | 60.0° |
O13 | P12 | O15 | H15 | 0.0° | 180.0° |
C11 | P12 | O15 | O14 | 113.0° | 120.1° |
P12 | C11 | C10 | H8 | 120.3° | 120.1° |
P12 | C11 | C10 | H9 | 120.3° | 119.9° |
P12 | C11 | C10 | O09 | 82.6° | 65.0° |
P12 | C11 | C10 | C16 | 159.7° | 175.0° |
P12 | C11 | C10 | H7 | 37.8° | 55.0° |
P12 | C11 | H8 | H9 | 119.1° | 120.0° |
C11 | P12 | O14 | H14 | 115.5° | 180.0° |
C11 | P12 | O15 | H15 | 118.3° | 60.0° |
O15 | P12 | C11 | C10 | 33.9° | 64.9° |
O15 | P12 | C11 | H8 | 86.4° | 175.0° |
O15 | P12 | C11 | H9 | 154.2° | 55.0° |
O15 | P12 | O14 | H14 | 131.2° | 60.0° |
O14 | P12 | C11 | C10 | 82.1° | 175.0° |
O14 | P12 | C11 | H8 | 157.6° | 55.0° |
O14 | P12 | C11 | H9 | 38.2° | 65.1° |
O14 | P12 | O15 | H15 | 128.7° | 60.1° |
C11 | C10 | C16 | O18 | 37.0° | 115.0° |
C11 | C10 | O09 | C16 | 120.1° | 120.0° |
C11 | C10 | O09 | H7 | 120.5° | 120.0° |
C11 | C10 | O09 | C08 | 167.4° | 150.0° |
C11 | C10 | C16 | H7 | 122.2° | 120.0° |
C11 | C10 | C16 | O17 | 142.2° | 65.0° |
C10 | C11 | H8 | H9 | 119.1° | 120.0° |
O18 | C16 | C10 | O09 | 81.1° | 5.0° |
O18 | C16 | C10 | O17 | 179.2° | 179.9° |
O18 | C16 | C10 | H7 | 159.2° | 125.0° |
O18 | C16 | O17 | H16 | 0.0° | 0.1° |
O09 | C10 | C16 | H7 | 119.7° | 120.0° |
O09 | C10 | C16 | O17 | 99.7° | 174.9° |
C10 | O09 | C08 | C07 | 63.2° | 180.0° |
C10 | O09 | C08 | H5 | 176.8° | 59.9° |
C10 | O09 | C08 | H6 | 56.9° | 59.9° |
O09 | C10 | C11 | H8 | 37.7° | 175.0° |
O09 | C10 | C11 | H9 | 157.1° | 54.9° |
C08 | O09 | C10 | C16 | 47.3° | 90.0° |
O09 | C08 | C07 | H5 | 120.1° | 120.1° |
O09 | C08 | C07 | H6 | 120.1° | 120.0° |
O09 | C08 | C07 | C06 | 73.7° | 180.0° |
O09 | C08 | C07 | H3 | 165.6° | 60.0° |
O09 | C08 | C07 | H4 | 46.9° | 60.0° |
O09 | C08 | H5 | H6 | 119.9° | 119.9° |
C08 | O09 | C10 | H7 | 72.1° | 30.0° |
C16 | C10 | C11 | H8 | 80.0° | 55.0° |
C16 | C10 | C11 | H9 | 39.4° | 65.0° |
C10 | C16 | O17 | H16 | 179.2° | 180.0° |
O17 | C16 | C10 | H7 | 20.0° | 55.0° |
C08 | C07 | C06 | H3 | 120.7° | 120.0° |
C08 | C07 | C06 | H4 | 120.6° | 120.1° |
C08 | C07 | C06 | N05 | 128.3° | 180.0° |
C08 | C07 | C06 | H1 | 7.9° | 60.0° |
C08 | C07 | C06 | H2 | 111.3° | 60.0° |
C08 | C07 | H3 | H4 | 117.9° | 120.0° |
C07 | C08 | H5 | H6 | 119.8° | 120.0° |
C07 | C06 | N05 | H1 | 120.4° | 120.0° |
C07 | C06 | N05 | H2 | 120.5° | 120.0° |
C07 | C06 | N05 | C04 | 178.0° | 85.0° |
C07 | C06 | N05 | C19 | 2.3° | 94.9° |
C07 | C06 | H1 | H2 | 118.7° | 119.9° |
C06 | C07 | H3 | H4 | 117.9° | 120.0° |
C06 | C07 | C08 | H5 | 46.4° | 60.0° |
C06 | C07 | C08 | H6 | 166.2° | 59.9° |
C06 | N05 | C04 | N21 | 0.4° | 0.1° |
C06 | N05 | C04 | C19 | 179.7° | 179.9° |
C06 | N05 | C04 | C03 | 179.9° | 179.9° |
C06 | N05 | C19 | N20 | 179.9° | 179.9° |
N05 | C06 | H1 | H2 | 118.7° | 120.0° |
N05 | C06 | C07 | H3 | 111.0° | 60.0° |
N05 | C06 | C07 | H4 | 7.7° | 59.9° |
C06 | N05 | C19 | H10 | 0.1° | 0.2° |
N21 | C22 | N23 | H11 | 180.0° | 179.5° |
C22 | N21 | C04 | N05 | 179.8° | 179.9° |
C22 | N21 | C04 | C03 | 0.1° | 0.0° |
N21 | C22 | N23 | C02 | 0.3° | 0.5° |
C04 | N21 | C22 | N23 | 0.1° | 0.3° |
N21 | C04 | N05 | C03 | 179.8° | 179.9° |
N21 | C04 | N05 | C19 | 179.9° | 180.0° |
N21 | C04 | C03 | C02 | 0.2° | 0.0° |
N21 | C04 | C03 | N20 | 179.9° | 180.0° |
C04 | N21 | C22 | H11 | 179.9° | 179.7° |
C22 | N23 | C02 | C03 | 0.4° | 0.5° |
C22 | N23 | C02 | N01 | 179.9° | 179.7° |
C04 | N05 | C19 | N20 | 0.2° | 0.0° |
N05 | C04 | C03 | C02 | 179.9° | 180.0° |
N05 | C04 | C03 | N20 | 0.1° | 0.0° |
C04 | N05 | C06 | H1 | 61.5° | 35.0° |
C04 | N05 | C06 | H2 | 57.6° | 155.1° |
C04 | N05 | C19 | H10 | 179.8° | 179.9° |
C19 | N05 | C04 | C03 | 0.2° | 0.0° |
N05 | C19 | N20 | H10 | 180.0° | 179.9° |
N05 | C19 | N20 | C03 | 0.1° | 0.0° |
C19 | N05 | C06 | H1 | 118.1° | 145.1° |
C19 | N05 | C06 | H2 | 122.7° | 25.1° |
C04 | C03 | C02 | N23 | 0.3° | 0.2° |
C04 | C03 | N20 | C19 | 0.0° | 0.0° |
C04 | C03 | C02 | N20 | 179.9° | 180.0° |
C04 | C03 | C02 | N01 | 180.0° | 180.0° |
N23 | C02 | C03 | N01 | 179.7° | 179.8° |
N23 | C02 | C03 | N20 | 179.8° | 179.8° |
C02 | N23 | C22 | H11 | 179.7° | 180.0° |
N23 | C02 | N01 | H12 | 0.0° | 179.7° |
N23 | C02 | N01 | H13 | 120.0° | 0.1° |
C19 | N20 | C03 | C02 | 179.9° | 180.0° |
C03 | C02 | N01 | H12 | 179.6° | 0.1° |
C03 | C02 | N01 | H13 | 59.6° | 180.0° |
N20 | C03 | C02 | N01 | 0.1° | 0.0° |
C03 | N20 | C19 | H10 | 179.9° | 179.9° |
C02 | N01 | H12 | H13 | 120.0° | 179.9° |
H1 | C06 | C07 | H3 | 128.6° | 60.0° |
H1 | C06 | C07 | H4 | 112.7° | 180.0° |
H2 | C06 | C07 | H3 | 9.4° | 180.0° |
H2 | C06 | C07 | H4 | 128.1° | 60.1° |
H3 | C07 | C08 | H5 | 74.3° | 179.9° |
H3 | C07 | C08 | H6 | 45.6° | 60.0° |
H4 | C07 | C08 | H5 | 167.0° | 60.1° |
H4 | C07 | C08 | H6 | 73.1° | 180.0° |
H7 | C10 | C11 | H8 | 158.1° | 65.0° |
H7 | C10 | C11 | H9 | 82.5° | 174.9° |