P99
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | N01 | sing | 1.35Å | 1.46Å | |
N01 | HN01 | sing | 0.97Å | 1.00Å | |
N01 | HN0A | sing | 0.97Å | 1.00Å | |
O03 | C02 | doub | 1.21Å | 1.19Å | |
C02 | C04 | sing | 1.51Å | 1.54Å | |
O05 | C04 | sing | 1.43Å | 1.41Å | |
C04 | H04 | sing | 1.09Å | 1.10Å | |
C04 | H04A | sing | 1.09Å | 1.10Å | |
O05 | C06 | sing | 1.36Å | 1.41Å | |
C07 | C06 | doub | 1.39Å | 1.54Å | Aromatic |
C06 | C25 | sing | 1.39Å | 1.55Å | Aromatic |
F08 | C07 | sing | 1.35Å | 1.36Å | |
C07 | C09 | sing | 1.38Å | 1.54Å | Aromatic |
C09 | C10 | doub | 1.39Å | 1.54Å | Aromatic |
C09 | H09 | sing | 1.08Å | 1.08Å | |
C10 | S11 | sing | 1.76Å | 1.80Å | |
C10 | C24 | sing | 1.39Å | 1.53Å | Aromatic |
S11 | C12 | sing | 1.81Å | 1.82Å | |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
N14 | C13 | sing | 1.47Å | 1.47Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
N14 | S15 | sing | 1.66Å | 1.72Å | |
N14 | HN14 | sing | 0.97Å | 1.00Å | |
O16 | S15 | doub | 1.42Å | 1.65Å | |
S15 | O17 | doub | 1.42Å | 1.65Å | |
S15 | C18 | sing | 1.76Å | 1.80Å | |
C23 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.52Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.52Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C21 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C22 | C21 | doub | 1.38Å | 1.53Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C23 | C22 | sing | 1.38Å | 1.53Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C25 | C24 | doub | 1.38Å | 1.53Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | F26 | sing | 1.35Å | 1.35Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | N01 | HN01 | 120.0° | 120.0° |
C02 | N01 | HN0A | 120.0° | 120.0° |
N01 | C02 | O03 | 119.1° | 120.0° |
N01 | C02 | C04 | 120.3° | 120.0° |
HN01 | N01 | HN0A | 120.0° | 120.0° |
O03 | C02 | C04 | 120.6° | 120.0° |
C02 | C04 | O05 | 110.5° | 109.4° |
C02 | C04 | H04 | 109.1° | 109.5° |
C02 | C04 | H04A | 109.1° | 109.5° |
O05 | C04 | H04 | 109.1° | 109.5° |
O05 | C04 | H04A | 109.1° | 109.5° |
C04 | O05 | C06 | 122.7° | 117.0° |
H04 | C04 | H04A | 109.8° | 109.5° |
O05 | C06 | C07 | 118.5° | 120.0° |
O05 | C06 | C25 | 121.7° | 120.0° |
C07 | C06 | C25 | 119.8° | 120.0° |
C06 | C07 | F08 | 119.6° | 120.0° |
C06 | C07 | C09 | 120.1° | 120.0° |
C06 | C25 | C24 | 120.3° | 120.0° |
C06 | C25 | F26 | 121.7° | 120.0° |
F08 | C07 | C09 | 120.3° | 120.0° |
C07 | C09 | C10 | 119.1° | 120.0° |
C07 | C09 | H09 | 120.5° | 120.0° |
C10 | C09 | H09 | 120.5° | 120.0° |
C09 | C10 | S11 | 120.5° | 120.0° |
C09 | C10 | C24 | 121.5° | 119.9° |
S11 | C10 | C24 | 118.0° | 120.0° |
C10 | S11 | C12 | 107.2° | 103.0° |
C10 | C24 | C25 | 119.2° | 120.0° |
C10 | C24 | H24 | 120.4° | 120.0° |
S11 | C12 | C13 | 109.7° | 109.5° |
S11 | C12 | H12 | 109.4° | 109.5° |
S11 | C12 | H12A | 109.4° | 109.5° |
C13 | C12 | H12 | 109.4° | 109.4° |
C13 | C12 | H12A | 109.4° | 109.5° |
C12 | C13 | N14 | 110.1° | 109.4° |
C12 | C13 | H13 | 109.3° | 109.4° |
C12 | C13 | H13A | 109.2° | 109.5° |
H12 | C12 | H12A | 109.5° | 109.5° |
N14 | C13 | H13 | 109.2° | 109.5° |
N14 | C13 | H13A | 109.3° | 109.5° |
C13 | N14 | S15 | 109.1° | 120.0° |
C13 | N14 | HN14 | 109.6° | 120.0° |
H13 | C13 | H13A | 109.7° | 109.5° |
S15 | N14 | HN14 | 109.6° | 120.0° |
N14 | S15 | O16 | 111.8° | 106.4° |
N14 | S15 | O17 | 108.1° | 106.4° |
N14 | S15 | C18 | 109.0° | 107.2° |
O16 | S15 | O17 | 111.1° | 123.2° |
O16 | S15 | C18 | 110.4° | 106.4° |
O17 | S15 | C18 | 106.4° | 106.4° |
S15 | C18 | C23 | 118.8° | 120.0° |
S15 | C18 | C19 | 119.0° | 119.9° |
C23 | C18 | C19 | 122.2° | 120.1° |
C18 | C23 | C22 | 119.5° | 120.0° |
C18 | C23 | H23 | 120.3° | 120.0° |
C18 | C19 | C20 | 118.3° | 119.9° |
C18 | C19 | H19 | 120.8° | 120.0° |
C20 | C19 | H19 | 120.8° | 120.0° |
C19 | C20 | C21 | 120.0° | 120.0° |
C19 | C20 | H20 | 120.0° | 120.0° |
C21 | C20 | H20 | 120.0° | 120.0° |
C20 | C21 | C22 | 121.1° | 120.0° |
C20 | C21 | H21 | 119.5° | 120.0° |
C22 | C21 | H21 | 119.4° | 120.0° |
C21 | C22 | C23 | 118.9° | 120.0° |
C21 | C22 | H22 | 120.5° | 120.0° |
C23 | C22 | H22 | 120.5° | 120.0° |
C22 | C23 | H23 | 120.3° | 120.0° |
C25 | C24 | H24 | 120.4° | 120.0° |
C24 | C25 | F26 | 118.1° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | N01 | HN01 | HN0A | 180.0° | 179.8° |
N01 | C02 | O03 | C04 | 178.5° | 180.0° |
N01 | C02 | C04 | O05 | 137.3° | 180.0° |
N01 | C02 | C04 | H04 | 102.7° | 60.0° |
N01 | C02 | C04 | H04A | 17.3° | 60.0° |
HN01 | N01 | C02 | O03 | 0.0° | 180.0° |
HN01 | N01 | C02 | C04 | 178.5° | 0.0° |
HN0A | N01 | C02 | O03 | 180.0° | 0.3° |
HN0A | N01 | C02 | C04 | 1.5° | 179.7° |
O03 | C02 | C04 | O05 | 44.2° | 0.0° |
O03 | C02 | C04 | H04 | 75.8° | 120.0° |
O03 | C02 | C04 | H04A | 164.2° | 120.0° |
C02 | C04 | O05 | H04 | 120.0° | 120.0° |
C02 | C04 | O05 | H04A | 120.0° | 120.0° |
C02 | C04 | H04 | H04A | 119.6° | 120.0° |
C02 | C04 | O05 | C06 | 154.9° | 180.0° |
O05 | C04 | H04 | H04A | 119.6° | 120.0° |
C04 | O05 | C06 | C07 | 117.6° | 89.7° |
C04 | O05 | C06 | C25 | 61.6° | 90.0° |
H04 | C04 | O05 | C06 | 34.9° | 60.0° |
H04A | C04 | O05 | C06 | 85.1° | 60.0° |
O05 | C06 | C07 | C25 | 179.3° | 179.7° |
O05 | C06 | C07 | F08 | 2.3° | 0.1° |
O05 | C06 | C07 | C09 | 177.8° | 180.0° |
O05 | C06 | C25 | C24 | 177.7° | 179.8° |
O05 | C06 | C25 | F26 | 0.1° | 0.0° |
C06 | C07 | F08 | C09 | 179.9° | 179.9° |
C06 | C07 | C09 | C10 | 0.8° | 0.1° |
C06 | C07 | C09 | H09 | 179.2° | 180.0° |
C07 | C06 | C25 | C24 | 1.5° | 0.5° |
C07 | C06 | C25 | F26 | 179.3° | 179.7° |
C25 | C06 | C07 | F08 | 178.5° | 179.8° |
C25 | C06 | C07 | C09 | 1.5° | 0.3° |
C06 | C25 | C24 | C10 | 0.8° | 0.5° |
C06 | C25 | C24 | F26 | 177.9° | 179.8° |
C06 | C25 | C24 | H24 | 179.2° | 179.7° |
F08 | C07 | C09 | C10 | 179.2° | 180.0° |
F08 | C07 | C09 | H09 | 0.8° | 0.1° |
C07 | C09 | C10 | H09 | 180.0° | 179.9° |
C07 | C09 | C10 | S11 | 179.2° | 179.9° |
C07 | C09 | C10 | C24 | 0.0° | 0.0° |
C09 | C10 | S11 | C24 | 179.2° | 179.9° |
C09 | C10 | S11 | C12 | 170.9° | 180.0° |
C09 | C10 | C24 | C25 | 0.1° | 0.2° |
C09 | C10 | C24 | H24 | 179.9° | 179.9° |
H09 | C09 | C10 | S11 | 0.7° | 0.0° |
H09 | C09 | C10 | C24 | 179.9° | 180.0° |
C10 | S11 | C12 | C13 | 98.8° | 180.0° |
C10 | S11 | C12 | H12 | 141.2° | 60.1° |
C10 | S11 | C12 | H12A | 21.2° | 60.0° |
S11 | C10 | C24 | C25 | 179.3° | 179.7° |
S11 | C10 | C24 | H24 | 0.7° | 0.1° |
C24 | C10 | S11 | C12 | 9.9° | 0.1° |
C10 | C24 | C25 | H24 | 180.0° | 179.8° |
C10 | C24 | C25 | F26 | 178.7° | 179.7° |
S11 | C12 | C13 | H12 | 120.0° | 120.0° |
S11 | C12 | C13 | H12A | 120.0° | 120.1° |
S11 | C12 | H12 | H12A | 119.9° | 120.1° |
S11 | C12 | C13 | N14 | 46.3° | 180.0° |
S11 | C12 | C13 | H13 | 73.7° | 60.1° |
S11 | C12 | C13 | H13A | 166.4° | 60.0° |
C13 | C12 | H12 | H12A | 119.9° | 120.0° |
C12 | C13 | N14 | H13 | 120.0° | 119.9° |
C12 | C13 | N14 | H13A | 120.0° | 120.0° |
C12 | C13 | H13 | H13A | 119.7° | 120.0° |
C12 | C13 | N14 | S15 | 116.6° | 165.0° |
C12 | C13 | N14 | HN14 | 3.5° | 15.0° |
H12 | C12 | C13 | N14 | 166.3° | 60.0° |
H12 | C12 | C13 | H13 | 46.3° | 180.0° |
H12 | C12 | C13 | H13A | 73.7° | 60.0° |
H12A | C12 | C13 | N14 | 73.7° | 60.0° |
H12A | C12 | C13 | H13 | 166.3° | 60.0° |
H12A | C12 | C13 | H13A | 46.4° | 180.0° |
N14 | C13 | H13 | H13A | 119.7° | 120.1° |
C13 | N14 | S15 | HN14 | 120.0° | 180.0° |
C13 | N14 | S15 | O16 | 175.4° | 178.5° |
C13 | N14 | S15 | O17 | 62.0° | 48.6° |
C13 | N14 | S15 | C18 | 53.1° | 65.0° |
H13 | C13 | N14 | S15 | 123.4° | 45.0° |
H13 | C13 | N14 | HN14 | 116.6° | 135.0° |
H13A | C13 | N14 | S15 | 3.4° | 75.0° |
H13A | C13 | N14 | HN14 | 123.5° | 105.0° |
N14 | S15 | O16 | O17 | 120.8° | 122.9° |
N14 | S15 | O16 | C18 | 121.4° | 114.1° |
N14 | S15 | O17 | C18 | 116.9° | 114.1° |
N14 | S15 | C18 | C23 | 58.9° | 90.3° |
N14 | S15 | C18 | C19 | 118.5° | 90.0° |
HN14 | N14 | S15 | O16 | 64.6° | 1.5° |
HN14 | N14 | S15 | O17 | 58.0° | 131.5° |
HN14 | N14 | S15 | C18 | 173.2° | 115.0° |
O16 | S15 | O17 | C18 | 120.2° | 123.0° |
O16 | S15 | C18 | C23 | 64.1° | 156.2° |
O16 | S15 | C18 | C19 | 118.4° | 23.5° |
O17 | S15 | C18 | C23 | 175.2° | 23.3° |
O17 | S15 | C18 | C19 | 2.2° | 156.5° |
S15 | C18 | C23 | C19 | 177.4° | 179.7° |
S15 | C18 | C19 | C20 | 176.9° | 180.0° |
S15 | C18 | C19 | H19 | 3.1° | 0.0° |
S15 | C18 | C23 | C22 | 177.4° | 179.7° |
S15 | C18 | C23 | H23 | 2.6° | 0.0° |
C23 | C18 | C19 | C20 | 0.4° | 0.3° |
C23 | C18 | C19 | H19 | 179.6° | 179.7° |
C18 | C23 | C22 | C21 | 0.1° | 0.5° |
C18 | C23 | C22 | H23 | 180.0° | 179.7° |
C18 | C23 | C22 | H22 | 179.9° | 179.7° |
C18 | C19 | C20 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.9° | 0.0° |
C18 | C19 | C20 | H20 | 179.1° | 180.0° |
C19 | C18 | C23 | C22 | 0.1° | 0.5° |
C19 | C18 | C23 | H23 | 179.9° | 179.8° |
C19 | C20 | C21 | H20 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 0.9° | 0.1° |
C19 | C20 | C21 | H21 | 179.1° | 180.0° |
H19 | C19 | C20 | C21 | 179.1° | 180.0° |
H19 | C19 | C20 | H20 | 0.9° | 0.0° |
C20 | C21 | C22 | H21 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.4° | 0.2° |
C20 | C21 | C22 | H22 | 179.6° | 180.0° |
H20 | C20 | C21 | C22 | 179.1° | 180.0° |
H20 | C20 | C21 | H21 | 0.9° | 0.0° |
C21 | C22 | C23 | H22 | 180.0° | 179.8° |
C21 | C22 | C23 | H23 | 179.9° | 179.8° |
H21 | C21 | C22 | C23 | 179.6° | 179.7° |
H21 | C21 | C22 | H22 | 0.4° | 0.1° |
H22 | C22 | C23 | H23 | 0.1° | 0.0° |
H24 | C24 | C25 | F26 | 1.3° | 0.1° |