P7N
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F10 | C8 | sing | 1.40Å | 1.40Å | |
F11 | C8 | sing | 1.40Å | 1.40Å | |
C8 | C5 | sing | 1.51Å | 1.51Å | |
C8 | F9 | sing | 1.40Å | 1.40Å | |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
C2 | N25 | sing | 1.39Å | 1.38Å | |
C4 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
C4 | N7 | sing | 1.38Å | 1.39Å | |
C35 | C30 | sing | 1.51Å | 1.52Å | |
C35 | C34 | sing | 1.53Å | 1.54Å | |
C29 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
N25 | C26 | sing | 1.40Å | 1.41Å | |
N7 | C12 | sing | 1.47Å | 1.47Å | |
C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
C30 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C34 | C33 | sing | 1.50Å | 1.52Å | |
C31 | N32 | sing | 1.40Å | 1.40Å | |
C31 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.51Å | 1.52Å | |
C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
C33 | N32 | sing | 1.35Å | 1.36Å | |
C33 | O36 | doub | 1.21Å | 1.22Å | |
O23 | S20 | doub | 1.42Å | 1.43Å | |
C16 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
C18 | N17 | sing | 1.32Å | 1.34Å | Aromatic |
C18 | N19 | sing | 1.39Å | 1.40Å | |
S20 | N19 | sing | 1.66Å | 1.67Å | |
S20 | C24 | sing | 1.81Å | 1.81Å | |
S20 | O22 | doub | 1.42Å | 1.43Å | |
N19 | C21 | sing | 1.46Å | 1.47Å | |
C12 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C21 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C21 | H8 | sing | 1.09Å | 1.10Å | |
C24 | H9 | sing | 1.09Å | 1.10Å | |
C24 | H10 | sing | 1.09Å | 1.10Å | |
C24 | H11 | sing | 1.09Å | 1.10Å | |
N25 | H12 | sing | 0.97Å | 1.00Å | |
C27 | H13 | sing | 1.08Å | 1.08Å | |
C34 | H14 | sing | 1.09Å | 1.10Å | |
C34 | H15 | sing | 1.09Å | 1.10Å | |
C35 | H16 | sing | 1.09Å | 1.10Å | |
C35 | H17 | sing | 1.09Å | 1.10Å | |
C6 | H18 | sing | 1.08Å | 1.08Å | |
N7 | H19 | sing | 0.97Å | 1.00Å | |
C28 | H20 | sing | 1.08Å | 1.08Å | |
C29 | H21 | sing | 1.08Å | 1.08Å | |
N32 | H22 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F10 | C8 | F11 | 107.4° | 109.4° |
F10 | C8 | C5 | 112.0° | 109.5° |
F10 | C8 | F9 | 108.4° | 109.5° |
F11 | C8 | C5 | 108.1° | 109.4° |
F11 | C8 | F9 | 111.9° | 109.5° |
C5 | C8 | F9 | 109.0° | 109.5° |
C8 | C5 | C6 | 119.9° | 120.7° |
C8 | C5 | C4 | 121.6° | 120.8° |
C5 | C6 | N1 | 119.7° | 119.3° |
C6 | C5 | C4 | 118.4° | 118.5° |
C5 | C6 | H18 | 120.2° | 120.4° |
C6 | N1 | C2 | 120.6° | 120.9° |
N1 | C6 | H18 | 120.1° | 120.3° |
C5 | C4 | N3 | 117.7° | 119.0° |
C5 | C4 | N7 | 123.3° | 120.5° |
N1 | C2 | N3 | 121.6° | 121.7° |
N1 | C2 | N25 | 118.5° | 119.1° |
N3 | C2 | N25 | 119.8° | 119.2° |
C2 | N3 | C4 | 121.7° | 120.6° |
C2 | N25 | C26 | 127.7° | 120.0° |
C2 | N25 | H12 | 116.2° | 120.0° |
N3 | C4 | N7 | 119.0° | 120.5° |
C4 | N7 | C12 | 120.5° | 120.0° |
C4 | N7 | H19 | 106.6° | 120.0° |
C30 | C35 | C34 | 107.2° | 109.5° |
C35 | C30 | C29 | 118.7° | 120.1° |
C35 | C30 | C31 | 121.4° | 119.9° |
C30 | C35 | H16 | 110.0° | 109.5° |
C30 | C35 | H17 | 110.0° | 109.5° |
C35 | C34 | C33 | 109.2° | 109.9° |
C35 | C34 | H14 | 109.5° | 109.4° |
C35 | C34 | H15 | 109.5° | 109.3° |
C34 | C35 | H16 | 110.0° | 109.4° |
C34 | C35 | H17 | 110.0° | 109.5° |
C26 | C29 | C30 | 120.0° | 120.0° |
C29 | C26 | N25 | 116.6° | 120.0° |
C29 | C26 | C27 | 119.9° | 120.0° |
C26 | C29 | H21 | 120.1° | 120.0° |
C29 | C30 | C31 | 120.0° | 120.0° |
C30 | C29 | H21 | 120.0° | 120.0° |
N25 | C26 | C27 | 123.2° | 120.0° |
C26 | N25 | H12 | 116.2° | 120.0° |
N7 | C12 | C13 | 113.4° | 109.5° |
N7 | C12 | H1 | 108.5° | 109.5° |
N7 | C12 | H2 | 108.5° | 109.5° |
C12 | N7 | H19 | 106.6° | 120.0° |
C26 | C27 | C28 | 120.9° | 120.0° |
C26 | C27 | H13 | 119.5° | 120.0° |
C30 | C31 | N32 | 119.2° | 119.9° |
C30 | C31 | C28 | 120.7° | 120.0° |
C15 | C14 | C13 | 119.4° | 118.5° |
C14 | C15 | C16 | 118.2° | 119.3° |
C15 | C14 | H3 | 120.3° | 120.7° |
C14 | C15 | H4 | 120.9° | 120.3° |
C14 | C13 | C12 | 118.0° | 120.4° |
C14 | C13 | C18 | 119.0° | 119.1° |
C13 | C14 | H3 | 120.3° | 120.8° |
C15 | C16 | N17 | 121.6° | 120.8° |
C16 | C15 | H4 | 120.9° | 120.3° |
C15 | C16 | H5 | 119.2° | 119.6° |
C34 | C33 | N32 | 122.1° | 120.8° |
C34 | C33 | O36 | 117.9° | 119.6° |
C33 | C34 | H14 | 109.5° | 109.4° |
C33 | C34 | H15 | 109.6° | 109.4° |
N32 | C31 | C28 | 120.1° | 120.1° |
C31 | N32 | C33 | 118.9° | 120.4° |
C31 | N32 | H22 | 120.6° | 119.8° |
C31 | C28 | C27 | 118.5° | 120.0° |
C31 | C28 | H20 | 120.7° | 120.0° |
C12 | C13 | C18 | 122.9° | 120.5° |
C13 | C12 | H1 | 108.5° | 109.5° |
C13 | C12 | H2 | 108.5° | 109.5° |
C28 | C27 | H13 | 119.6° | 120.0° |
C27 | C28 | H20 | 120.8° | 120.0° |
C13 | C18 | N17 | 119.8° | 120.6° |
C13 | C18 | N19 | 123.9° | 119.7° |
N32 | C33 | O36 | 120.0° | 119.6° |
C33 | N32 | H22 | 120.5° | 119.8° |
O23 | S20 | N19 | 105.8° | 104.3° |
O23 | S20 | C24 | 107.9° | 110.6° |
O23 | S20 | O22 | 126.6° | 121.1° |
C16 | N17 | C18 | 121.8° | 121.6° |
N17 | C16 | H5 | 119.2° | 119.6° |
N17 | C18 | N19 | 116.3° | 119.7° |
C18 | N19 | S20 | 122.9° | 120.0° |
C18 | N19 | C21 | 118.4° | 120.0° |
N19 | S20 | C24 | 102.2° | 104.4° |
N19 | S20 | O22 | 105.5° | 104.3° |
S20 | N19 | C21 | 118.4° | 120.0° |
C24 | S20 | O22 | 106.3° | 110.6° |
S20 | C24 | H9 | 109.5° | 109.5° |
S20 | C24 | H10 | 109.4° | 109.4° |
S20 | C24 | H11 | 109.5° | 109.5° |
N19 | C21 | H6 | 109.5° | 109.5° |
N19 | C21 | H7 | 109.4° | 109.5° |
N19 | C21 | H8 | 109.5° | 109.4° |
H1 | C12 | H2 | 109.5° | 109.5° |
H6 | C21 | H7 | 109.5° | 109.5° |
H6 | C21 | H8 | 109.4° | 109.5° |
H7 | C21 | H8 | 109.5° | 109.5° |
H9 | C24 | H10 | 109.5° | 109.5° |
H9 | C24 | H11 | 109.5° | 109.5° |
H10 | C24 | H11 | 109.5° | 109.5° |
H14 | C34 | H15 | 109.5° | 109.4° |
H16 | C35 | H17 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F10 | C8 | F11 | C5 | 121.1° | 119.9° |
F10 | C8 | F11 | F9 | 118.9° | 120.0° |
F10 | C8 | C5 | F9 | 120.0° | 120.1° |
F10 | C8 | C5 | C6 | 7.4° | 119.5° |
F10 | C8 | C5 | C4 | 174.7° | 59.9° |
F11 | C8 | C5 | F9 | 121.9° | 120.0° |
F11 | C8 | C5 | C6 | 125.6° | 120.6° |
F11 | C8 | C5 | C4 | 56.6° | 60.0° |
C8 | C5 | C6 | C4 | 177.9° | 179.4° |
C8 | C5 | C6 | N1 | 178.0° | 179.7° |
C8 | C5 | C4 | N3 | 178.4° | 180.0° |
C8 | C5 | C4 | N7 | 0.6° | 0.0° |
C8 | C5 | C6 | H18 | 2.1° | 0.0° |
F9 | C8 | C5 | C6 | 112.5° | 0.6° |
F9 | C8 | C5 | C4 | 65.3° | 180.0° |
C5 | C6 | N1 | H18 | 180.0° | 179.7° |
C5 | C6 | N1 | C2 | 4.5° | 0.6° |
C6 | C5 | C4 | N3 | 3.7° | 0.6° |
C6 | C5 | C4 | N7 | 177.2° | 179.5° |
N1 | C6 | C5 | C4 | 0.0° | 0.9° |
C6 | N1 | C2 | N3 | 5.4° | 0.0° |
C6 | N1 | C2 | N25 | 178.7° | 179.7° |
C5 | C4 | N3 | C2 | 3.0° | 0.0° |
C5 | C4 | N3 | N7 | 179.1° | 180.0° |
C5 | C4 | N7 | C12 | 165.9° | 180.0° |
C4 | C5 | C6 | H18 | 180.0° | 179.4° |
C5 | C4 | N7 | H19 | 44.3° | 0.1° |
N1 | C2 | N3 | N25 | 175.8° | 179.7° |
N1 | C2 | N3 | C4 | 1.5° | 0.3° |
N1 | C2 | N25 | C26 | 165.7° | 5.9° |
N1 | C2 | N25 | H12 | 14.3° | 174.0° |
C2 | N1 | C6 | H18 | 175.5° | 179.7° |
C2 | N3 | C4 | N7 | 177.9° | 180.0° |
N3 | C2 | N25 | C26 | 18.3° | 174.3° |
N3 | C2 | N25 | H12 | 161.7° | 5.7° |
N25 | C2 | N3 | C4 | 177.3° | 180.0° |
C2 | N25 | C26 | C29 | 147.9° | 144.6° |
C2 | N25 | C26 | H12 | 180.0° | 180.0° |
C2 | N25 | C26 | C27 | 38.4° | 35.3° |
N3 | C4 | N7 | C12 | 15.1° | 0.0° |
N3 | C4 | N7 | H19 | 136.6° | 180.0° |
C4 | N7 | C12 | H19 | 121.5° | 180.0° |
C4 | N7 | C12 | C13 | 177.8° | 180.0° |
C4 | N7 | C12 | H1 | 57.3° | 60.0° |
C4 | N7 | C12 | H2 | 61.6° | 60.0° |
C30 | C35 | C34 | H16 | 119.6° | 120.0° |
C30 | C35 | C34 | H17 | 119.6° | 120.0° |
C35 | C30 | C29 | C26 | 178.4° | 179.7° |
C35 | C30 | C29 | C31 | 178.8° | 179.5° |
C30 | C35 | C34 | C33 | 50.4° | 48.7° |
C35 | C30 | C31 | N32 | 0.9° | 0.0° |
C35 | C30 | C31 | C28 | 179.8° | 180.0° |
C30 | C35 | C34 | H14 | 170.4° | 71.5° |
C30 | C35 | C34 | H15 | 69.5° | 168.8° |
C30 | C35 | H16 | H17 | 121.1° | 120.0° |
C35 | C30 | C29 | H21 | 1.6° | 0.2° |
C34 | C35 | C30 | C29 | 144.4° | 146.5° |
C34 | C35 | C30 | C31 | 36.8° | 34.0° |
C35 | C34 | C33 | H14 | 119.9° | 120.2° |
C35 | C34 | C33 | H15 | 119.9° | 120.0° |
C35 | C34 | C33 | N32 | 36.4° | 35.2° |
C35 | C34 | C33 | O36 | 142.1° | 144.8° |
C35 | C34 | H14 | H15 | 120.1° | 119.6° |
C34 | C35 | H16 | H17 | 121.0° | 120.0° |
C26 | C29 | C30 | H21 | 180.0° | 179.9° |
C29 | C26 | N25 | C27 | 173.6° | 180.0° |
C26 | C29 | C30 | C31 | 0.4° | 0.2° |
C29 | C26 | C27 | C28 | 1.7° | 0.0° |
C29 | C26 | N25 | H12 | 32.1° | 35.3° |
C29 | C26 | C27 | H13 | 178.3° | 179.7° |
C30 | C29 | C26 | N25 | 175.8° | 180.0° |
C30 | C29 | C26 | C27 | 2.0° | 0.1° |
C29 | C30 | C31 | N32 | 179.6° | 179.5° |
C29 | C30 | C31 | C28 | 1.4° | 0.5° |
C29 | C30 | C35 | H16 | 96.0° | 93.5° |
C29 | C30 | C35 | H17 | 24.8° | 26.5° |
N25 | C26 | C27 | C28 | 175.1° | 180.0° |
N25 | C26 | C27 | H13 | 4.9° | 0.3° |
N25 | C26 | C29 | H21 | 4.2° | 0.1° |
N7 | C12 | C13 | C14 | 84.6° | 99.1° |
N7 | C12 | C13 | H1 | 120.6° | 120.0° |
N7 | C12 | C13 | H2 | 120.6° | 120.0° |
N7 | C12 | C13 | C18 | 97.5° | 80.7° |
N7 | C12 | H1 | H2 | 118.2° | 120.0° |
C26 | C27 | C28 | C31 | 0.1° | 0.3° |
C26 | C27 | C28 | H13 | 180.0° | 179.7° |
C27 | C26 | N25 | H12 | 141.6° | 144.7° |
C26 | C27 | C28 | H20 | 179.9° | 179.8° |
C27 | C26 | C29 | H21 | 178.0° | 180.0° |
C30 | C31 | N32 | C28 | 179.0° | 180.0° |
C30 | C31 | C28 | C27 | 1.7° | 0.5° |
C30 | C31 | N32 | C33 | 19.9° | 18.6° |
C31 | C30 | C35 | H16 | 82.8° | 86.0° |
C31 | C30 | C35 | H17 | 156.4° | 154.0° |
C30 | C31 | C28 | H20 | 178.3° | 179.5° |
C31 | C30 | C29 | H21 | 179.5° | 179.7° |
C30 | C31 | N32 | H22 | 160.1° | 161.5° |
C15 | C14 | C13 | H3 | 180.0° | 180.0° |
C14 | C15 | C16 | H4 | 180.0° | 179.9° |
C15 | C14 | C13 | C12 | 178.4° | 180.0° |
C15 | C14 | C13 | C18 | 0.5° | 0.2° |
C14 | C15 | C16 | N17 | 1.8° | 0.0° |
C14 | C15 | C16 | H5 | 178.2° | 180.0° |
C13 | C14 | C15 | C16 | 1.8° | 0.0° |
C14 | C13 | C12 | C18 | 177.8° | 179.8° |
C14 | C13 | C18 | N17 | 1.0° | 0.6° |
C14 | C13 | C18 | N19 | 179.6° | 179.8° |
C14 | C13 | C12 | H1 | 35.9° | 20.9° |
C14 | C13 | C12 | H2 | 154.8° | 141.0° |
C13 | C14 | C15 | H4 | 178.2° | 180.0° |
C15 | C16 | N17 | H5 | 180.0° | 180.0° |
C15 | C16 | N17 | C18 | 0.4° | 0.4° |
C16 | C15 | C14 | H3 | 178.2° | 180.0° |
C34 | C33 | N32 | C31 | 0.6° | 0.8° |
C34 | C33 | N32 | O36 | 178.5° | 180.0° |
C33 | C34 | H14 | H15 | 120.2° | 119.9° |
C33 | C34 | C35 | H16 | 69.2° | 71.4° |
C33 | C34 | C35 | H17 | 170.1° | 168.7° |
C34 | C33 | N32 | H22 | 179.4° | 179.2° |
N32 | C31 | C28 | C27 | 179.4° | 179.5° |
C31 | N32 | C33 | H22 | 180.0° | 180.0° |
C31 | N32 | C33 | O36 | 179.1° | 179.3° |
N32 | C31 | C28 | H20 | 0.6° | 0.5° |
C31 | C28 | C27 | H20 | 180.0° | 179.9° |
C28 | C31 | N32 | C33 | 159.0° | 161.4° |
C31 | C28 | C27 | H13 | 179.9° | 180.0° |
C28 | C31 | N32 | H22 | 20.9° | 18.5° |
C12 | C13 | C18 | N17 | 176.8° | 179.6° |
C12 | C13 | C18 | N19 | 1.8° | 0.0° |
C13 | C12 | H1 | H2 | 118.2° | 120.0° |
C12 | C13 | C14 | H3 | 1.6° | 0.0° |
C13 | C12 | N7 | H19 | 60.6° | 0.0° |
C13 | C18 | N17 | C16 | 1.1° | 0.7° |
C13 | C18 | N17 | N19 | 178.8° | 179.6° |
C13 | C18 | N19 | S20 | 87.1° | 93.8° |
C13 | C18 | N19 | C21 | 98.9° | 86.1° |
C18 | C13 | C12 | H1 | 141.9° | 159.3° |
C18 | C13 | C12 | H2 | 23.1° | 39.3° |
C18 | C13 | C14 | H3 | 179.5° | 179.7° |
N32 | C33 | C34 | H14 | 156.3° | 84.9° |
N32 | C33 | C34 | H15 | 83.6° | 155.3° |
O36 | C33 | C34 | H14 | 22.2° | 95.0° |
O36 | C33 | C34 | H15 | 97.9° | 24.8° |
O36 | C33 | N32 | H22 | 0.9° | 0.8° |
O23 | S20 | N19 | C18 | 24.3° | 153.9° |
O23 | S20 | N19 | C24 | 112.9° | 116.1° |
O23 | S20 | N19 | O22 | 136.2° | 127.9° |
O23 | S20 | C24 | O22 | 138.4° | 136.8° |
O23 | S20 | N19 | C21 | 161.7° | 26.0° |
O23 | S20 | C24 | H9 | 180.0° | 51.6° |
O23 | S20 | C24 | H10 | 60.0° | 68.4° |
O23 | S20 | C24 | H11 | 60.0° | 171.6° |
C16 | N17 | C18 | N19 | 179.8° | 179.7° |
N17 | C16 | C15 | H4 | 178.2° | 179.9° |
N17 | C18 | N19 | S20 | 94.2° | 85.8° |
N17 | C18 | N19 | C21 | 79.8° | 94.2° |
C18 | N17 | C16 | H5 | 179.6° | 179.6° |
C18 | N19 | S20 | C21 | 174.0° | 180.0° |
C18 | N19 | S20 | C24 | 88.6° | 90.0° |
C18 | N19 | S20 | O22 | 160.5° | 26.1° |
C18 | N19 | C21 | H6 | 180.0° | 95.3° |
C18 | N19 | C21 | H7 | 60.0° | 144.7° |
C18 | N19 | C21 | H8 | 60.0° | 24.7° |
N19 | S20 | C24 | O22 | 110.3° | 111.6° |
S20 | N19 | C21 | H6 | 5.7° | 84.7° |
S20 | N19 | C21 | H7 | 114.3° | 35.3° |
S20 | N19 | C21 | H8 | 125.7° | 155.3° |
N19 | S20 | C24 | H9 | 68.7° | 60.0° |
N19 | S20 | C24 | H10 | 171.3° | 180.0° |
N19 | S20 | C24 | H11 | 51.3° | 60.0° |
C24 | S20 | N19 | C21 | 85.4° | 90.0° |
S20 | C24 | H9 | H10 | 120.0° | 119.9° |
S20 | C24 | H9 | H11 | 120.0° | 120.0° |
S20 | C24 | H10 | H11 | 120.0° | 120.0° |
O22 | S20 | N19 | C21 | 25.5° | 153.9° |
O22 | S20 | C24 | H9 | 41.6° | 171.6° |
O22 | S20 | C24 | H10 | 78.4° | 68.4° |
O22 | S20 | C24 | H11 | 161.6° | 51.6° |
N19 | C21 | H6 | H7 | 120.0° | 120.0° |
N19 | C21 | H6 | H8 | 120.0° | 120.0° |
N19 | C21 | H7 | H8 | 120.0° | 119.9° |
H1 | C12 | N7 | H19 | 178.8° | 120.0° |
H2 | C12 | N7 | H19 | 60.0° | 120.0° |
H3 | C14 | C15 | H4 | 1.8° | 0.1° |
H4 | C15 | C16 | H5 | 1.8° | 0.1° |
H6 | C21 | H7 | H8 | 120.0° | 120.0° |
H9 | C24 | H10 | H11 | 120.0° | 120.1° |
H13 | C27 | C28 | H20 | 0.1° | 0.1° |
H14 | C34 | C35 | H16 | 50.7° | 168.5° |
H14 | C34 | C35 | H17 | 70.0° | 48.5° |
H15 | C34 | C35 | H16 | 170.8° | 48.8° |
H15 | C34 | C35 | H17 | 50.1° | 71.2° |