P4I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | trip | 1.14Å | 1.10Å | |
C02 | C03 | sing | 1.43Å | 1.55Å | |
C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
C03 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
C28 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
C06 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
BR21 | C20 | sing | 1.89Å | 1.94Å | |
C07 | C08 | sing | 1.51Å | 1.58Å | |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
C08 | N09 | sing | 1.47Å | 1.27Å | |
C18 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
N09 | C27 | sing | 1.47Å | 1.38Å | |
N09 | C10 | sing | 1.47Å | 1.42Å | |
C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
O25 | C24 | doub | 1.22Å | 1.20Å | |
C27 | C26 | sing | 1.50Å | 1.53Å | |
C17 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.51Å | 1.55Å | |
C24 | C26 | sing | 1.41Å | 1.44Å | |
C24 | N15 | sing | 1.35Å | 1.29Å | |
C26 | C12 | doub | 1.36Å | 1.33Å | |
C10 | C11 | sing | 1.53Å | 1.59Å | |
C16 | N15 | sing | 1.46Å | 1.52Å | |
N15 | C14 | sing | 1.35Å | 1.33Å | |
C12 | C11 | sing | 1.51Å | 1.54Å | |
C12 | N13 | sing | 1.34Å | 1.36Å | |
C14 | N13 | doub | 1.30Å | 1.32Å | |
C04 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
C06 | H3 | sing | 1.08Å | 1.08Å | |
C08 | H4 | sing | 1.09Å | 1.10Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C10 | 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 | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C19 | H14 | sing | 1.08Å | 1.08Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
C27 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C28 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | C03 | 179.6° | 180.0° |
C02 | C03 | C04 | 119.6° | 120.2° |
C02 | C03 | C28 | 120.2° | 120.2° |
C03 | C04 | C05 | 120.0° | 119.9° |
C04 | C03 | C28 | 120.2° | 119.7° |
C03 | C04 | H1 | 120.0° | 120.0° |
C04 | C05 | C06 | 119.8° | 120.2° |
C05 | C04 | H1 | 120.0° | 120.1° |
C04 | C05 | H2 | 120.1° | 119.9° |
C03 | C28 | C07 | 119.9° | 119.9° |
C03 | C28 | H19 | 120.0° | 120.1° |
C05 | C06 | C07 | 120.3° | 120.3° |
C06 | C05 | H2 | 120.1° | 119.9° |
C05 | C06 | H3 | 119.9° | 119.9° |
C28 | C07 | C06 | 119.8° | 120.2° |
C28 | C07 | C08 | 120.8° | 119.9° |
C07 | C28 | H19 | 120.1° | 120.1° |
C06 | C07 | C08 | 119.3° | 119.9° |
C07 | C06 | H3 | 119.8° | 119.9° |
BR21 | C20 | C19 | 119.7° | 120.0° |
BR21 | C20 | C22 | 120.5° | 120.0° |
C07 | C08 | N09 | 112.5° | 109.4° |
C07 | C08 | H4 | 108.7° | 109.5° |
C07 | C08 | H5 | 108.7° | 109.5° |
C20 | C19 | C18 | 120.1° | 120.0° |
C19 | C20 | C22 | 119.8° | 120.0° |
C20 | C19 | H14 | 119.9° | 120.0° |
C19 | C18 | C17 | 120.1° | 120.0° |
C19 | C18 | H13 | 119.9° | 120.0° |
C18 | C19 | H14 | 119.9° | 120.0° |
C20 | C22 | C23 | 120.1° | 119.9° |
C20 | C22 | H15 | 120.0° | 120.0° |
C08 | N09 | C27 | 108.6° | 111.0° |
C08 | N09 | C10 | 107.1° | 111.0° |
N09 | C08 | H4 | 108.7° | 109.4° |
N09 | C08 | H5 | 108.7° | 109.5° |
C18 | C17 | C23 | 119.7° | 120.0° |
C18 | C17 | C16 | 120.1° | 119.9° |
C17 | C18 | H13 | 119.9° | 120.0° |
C27 | N09 | C10 | 114.2° | 110.2° |
N09 | C27 | C26 | 116.2° | 110.5° |
N09 | C27 | H17 | 107.8° | 109.3° |
N09 | C27 | H18 | 107.8° | 109.3° |
N09 | C10 | C11 | 114.9° | 108.5° |
N09 | C10 | H6 | 108.1° | 109.6° |
N09 | C10 | H7 | 108.1° | 109.8° |
C22 | C23 | C17 | 120.1° | 120.1° |
C23 | C22 | H15 | 120.0° | 120.0° |
C22 | C23 | H16 | 120.0° | 120.0° |
O25 | C24 | C26 | 119.9° | 120.6° |
O25 | C24 | N15 | 119.9° | 120.6° |
C27 | C26 | C24 | 121.2° | 118.9° |
C27 | C26 | C12 | 121.0° | 122.4° |
C26 | C27 | H17 | 107.8° | 109.3° |
C26 | C27 | H18 | 107.8° | 109.2° |
C23 | C17 | C16 | 120.1° | 120.0° |
C17 | C23 | H16 | 119.9° | 119.9° |
C17 | C16 | N15 | 110.6° | 109.5° |
C17 | C16 | H11 | 109.2° | 109.5° |
C17 | C16 | H12 | 109.2° | 109.4° |
C26 | C24 | N15 | 120.2° | 118.8° |
C24 | C26 | C12 | 117.8° | 118.7° |
C24 | N15 | C16 | 120.0° | 120.2° |
C24 | N15 | C14 | 120.6° | 119.7° |
C26 | C12 | C11 | 120.6° | 121.7° |
C26 | C12 | N13 | 119.4° | 119.6° |
C10 | C11 | C12 | 113.0° | 110.0° |
C11 | C10 | H6 | 108.1° | 109.6° |
C11 | C10 | H7 | 108.1° | 109.7° |
C10 | C11 | H8 | 108.6° | 109.4° |
C10 | C11 | H9 | 108.6° | 109.4° |
C16 | N15 | C14 | 119.3° | 120.1° |
N15 | C16 | H11 | 109.2° | 109.4° |
N15 | C16 | H12 | 109.2° | 109.5° |
N15 | C14 | N13 | 121.3° | 121.4° |
N15 | C14 | H10 | 119.4° | 119.4° |
C11 | C12 | N13 | 120.0° | 118.6° |
C12 | C11 | H8 | 108.5° | 109.4° |
C12 | C11 | H9 | 108.6° | 109.3° |
C12 | N13 | C14 | 120.7° | 121.8° |
N13 | C14 | H10 | 119.3° | 119.2° |
H4 | C08 | H5 | 109.5° | 109.5° |
H6 | C10 | H7 | 109.5° | 109.6° |
H8 | C11 | H9 | 109.5° | 109.3° |
H11 | C16 | H12 | 109.5° | 109.5° |
H17 | C27 | H18 | 109.4° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | C03 | C04 | 21.4° | 83.2° |
N01 | C02 | C03 | C28 | 158.6° | 96.6° |
C02 | C03 | C04 | C28 | 180.0° | 179.8° |
C02 | C03 | C04 | C05 | 180.0° | 180.0° |
C02 | C03 | C28 | C07 | 179.6° | 179.7° |
C02 | C03 | C04 | H1 | 0.0° | 0.1° |
C02 | C03 | C28 | H19 | 0.4° | 0.0° |
C03 | C04 | C05 | H1 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.0° | 0.1° |
C04 | C03 | C28 | C07 | 0.4° | 0.5° |
C03 | C04 | C05 | H2 | 179.9° | 180.0° |
C04 | C03 | C28 | H19 | 179.6° | 179.8° |
C05 | C04 | C03 | C28 | 0.1° | 0.2° |
C04 | C05 | C06 | H2 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 0.4° | 0.1° |
C04 | C05 | C06 | H3 | 179.6° | 179.9° |
C03 | C28 | C07 | H19 | 180.0° | 179.7° |
C03 | C28 | C07 | C06 | 0.7° | 0.5° |
C03 | C28 | C07 | C08 | 179.8° | 179.7° |
C28 | C03 | C04 | H1 | 180.0° | 179.7° |
C05 | C06 | C07 | C28 | 0.7° | 0.2° |
C05 | C06 | C07 | H3 | 180.0° | 180.0° |
C05 | C06 | C07 | C08 | 179.8° | 180.0° |
C06 | C05 | C04 | H1 | 180.0° | 180.0° |
C28 | C07 | C06 | C08 | 179.1° | 179.7° |
C28 | C07 | C08 | N09 | 64.5° | 89.7° |
C28 | C07 | C06 | H3 | 179.3° | 179.7° |
C28 | C07 | C08 | H4 | 175.1° | 30.2° |
C28 | C07 | C08 | H5 | 56.0° | 150.3° |
C06 | C07 | C08 | N09 | 116.4° | 90.0° |
C07 | C06 | C05 | H2 | 179.6° | 180.0° |
C06 | C07 | C08 | H4 | 4.1° | 150.1° |
C06 | C07 | C08 | H5 | 123.2° | 30.0° |
C06 | C07 | C28 | H19 | 179.3° | 179.7° |
BR21 | C20 | C19 | C22 | 180.0° | 180.0° |
BR21 | C20 | C19 | C18 | 179.9° | 180.0° |
BR21 | C20 | C22 | C23 | 180.0° | 180.0° |
BR21 | C20 | C19 | H14 | 0.0° | 0.1° |
BR21 | C20 | C22 | H15 | 0.1° | 0.0° |
C07 | C08 | N09 | H4 | 120.4° | 120.0° |
C07 | C08 | N09 | H5 | 120.5° | 120.0° |
C07 | C08 | N09 | C27 | 84.2° | 66.0° |
C07 | C08 | N09 | C10 | 152.0° | 171.1° |
C08 | C07 | C06 | H3 | 0.2° | 0.0° |
C07 | C08 | H4 | H5 | 118.6° | 120.0° |
C08 | C07 | C28 | H19 | 0.2° | 0.0° |
C20 | C19 | C18 | H14 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 0.2° | 0.0° |
C19 | C20 | C22 | C23 | 0.0° | 0.1° |
C20 | C19 | C18 | H13 | 179.8° | 179.9° |
C19 | C20 | C22 | H15 | 180.0° | 179.9° |
C18 | C19 | C20 | C22 | 0.0° | 0.0° |
C19 | C18 | C17 | H13 | 180.0° | 179.9° |
C19 | C18 | C17 | C23 | 0.3° | 0.0° |
C19 | C18 | C17 | C16 | 179.9° | 179.8° |
C20 | C22 | C23 | H15 | 180.0° | 180.0° |
C20 | C22 | C23 | C17 | 0.1° | 0.1° |
C22 | C20 | C19 | H14 | 180.0° | 180.0° |
C20 | C22 | C23 | H16 | 179.9° | 179.7° |
C08 | N09 | C27 | C10 | 119.4° | 123.3° |
C08 | N09 | C27 | C26 | 168.7° | 175.3° |
C08 | N09 | C10 | C11 | 170.9° | 166.1° |
N09 | C08 | H4 | H5 | 118.6° | 120.0° |
C08 | N09 | C10 | H6 | 50.0° | 46.5° |
C08 | N09 | C10 | H7 | 68.3° | 74.0° |
C08 | N09 | C27 | H17 | 70.3° | 55.1° |
C08 | N09 | C27 | H18 | 47.7° | 64.5° |
C18 | C17 | C23 | C22 | 0.3° | 0.0° |
C18 | C17 | C23 | C16 | 179.5° | 179.7° |
C18 | C17 | C16 | N15 | 40.0° | 89.7° |
C18 | C17 | C16 | H11 | 160.2° | 30.3° |
C18 | C17 | C16 | H12 | 80.2° | 150.3° |
C17 | C18 | C19 | H14 | 179.8° | 179.9° |
C18 | C17 | C23 | H16 | 179.7° | 179.7° |
N09 | C27 | C26 | H17 | 121.0° | 120.3° |
N09 | C27 | C26 | H18 | 121.0° | 120.2° |
N09 | C27 | C26 | C24 | 156.7° | 162.8° |
N09 | C27 | C26 | C12 | 23.9° | 17.5° |
C27 | N09 | C10 | C11 | 50.5° | 70.5° |
C27 | N09 | C08 | H4 | 36.3° | 53.9° |
C27 | N09 | C08 | H5 | 155.4° | 173.9° |
C27 | N09 | C10 | H6 | 70.3° | 169.8° |
C27 | N09 | C10 | H7 | 171.4° | 49.3° |
N09 | C27 | H17 | H18 | 116.9° | 119.5° |
C10 | N09 | C27 | C26 | 49.3° | 52.0° |
N09 | C10 | C11 | H6 | 120.8° | 119.7° |
N09 | C10 | C11 | H7 | 120.8° | 120.0° |
N09 | C10 | C11 | C12 | 26.4° | 50.2° |
C10 | N09 | C08 | H4 | 87.5° | 68.9° |
C10 | N09 | C08 | H5 | 31.6° | 51.1° |
N09 | C10 | H6 | H7 | 117.5° | 120.6° |
N09 | C10 | C11 | H8 | 146.9° | 170.4° |
N09 | C10 | C11 | H9 | 94.2° | 69.8° |
C10 | N09 | C27 | H17 | 170.3° | 68.2° |
C10 | N09 | C27 | H18 | 71.7° | 172.2° |
C22 | C23 | C17 | H16 | 180.0° | 179.7° |
C22 | C23 | C17 | C16 | 179.8° | 179.7° |
O25 | C24 | C26 | C27 | 0.6° | 0.5° |
O25 | C24 | C26 | N15 | 179.5° | 180.0° |
O25 | C24 | C26 | C12 | 180.0° | 179.8° |
O25 | C24 | N15 | C16 | 0.5° | 0.1° |
O25 | C24 | N15 | C14 | 179.9° | 179.9° |
C27 | C26 | C24 | C12 | 179.4° | 179.7° |
C27 | C26 | C24 | N15 | 180.0° | 179.5° |
C27 | C26 | C12 | C11 | 0.4° | 0.7° |
C27 | C26 | C12 | N13 | 179.7° | 179.3° |
C26 | C27 | H17 | H18 | 117.0° | 119.4° |
C23 | C17 | C16 | N15 | 140.5° | 90.0° |
C23 | C17 | C16 | H11 | 20.3° | 150.0° |
C23 | C17 | C16 | H12 | 99.3° | 30.0° |
C23 | C17 | C18 | H13 | 179.7° | 179.9° |
C17 | C23 | C22 | H15 | 179.8° | 179.9° |
C17 | C16 | N15 | C24 | 93.9° | 90.0° |
C17 | C16 | N15 | H11 | 120.2° | 120.0° |
C17 | C16 | N15 | H12 | 120.2° | 120.0° |
C17 | C16 | N15 | C14 | 86.7° | 90.0° |
C17 | C16 | H11 | H12 | 119.5° | 120.0° |
C16 | C17 | C18 | H13 | 0.2° | 0.3° |
C16 | C17 | C23 | H16 | 0.2° | 0.0° |
C26 | C24 | N15 | C16 | 179.9° | 180.0° |
C26 | C24 | N15 | C14 | 0.7° | 0.0° |
C24 | C26 | C12 | C11 | 179.9° | 179.6° |
C24 | C26 | C12 | N13 | 0.3° | 0.4° |
C24 | C26 | C27 | H17 | 35.7° | 77.0° |
C24 | C26 | C27 | H18 | 82.3° | 42.5° |
N15 | C24 | C26 | C12 | 0.6° | 0.3° |
C24 | N15 | C16 | C14 | 179.4° | 180.0° |
C24 | N15 | C14 | N13 | 0.5° | 0.2° |
C24 | N15 | C14 | H10 | 179.5° | 179.9° |
C24 | N15 | C16 | H11 | 146.0° | 30.0° |
C24 | N15 | C16 | H12 | 26.3° | 150.0° |
C26 | C12 | C11 | C10 | 2.0° | 17.1° |
C26 | C12 | C11 | N13 | 179.9° | 180.0° |
C26 | C12 | N13 | C14 | 0.1° | 0.3° |
C26 | C12 | C11 | H8 | 122.5° | 137.3° |
C26 | C12 | C11 | H9 | 118.5° | 103.1° |
C12 | C26 | C27 | H17 | 144.9° | 102.8° |
C12 | C26 | C27 | H18 | 97.1° | 137.7° |
C10 | C11 | C12 | H8 | 120.5° | 120.2° |
C10 | C11 | C12 | H9 | 120.5° | 120.2° |
C10 | C11 | C12 | N13 | 178.1° | 162.9° |
C11 | C10 | H6 | H7 | 117.5° | 120.4° |
C10 | C11 | H8 | H9 | 118.4° | 119.8° |
C16 | N15 | C14 | N13 | 179.9° | 179.8° |
C16 | N15 | C14 | H10 | 0.1° | 0.1° |
N15 | C16 | H11 | H12 | 119.5° | 120.0° |
N15 | C14 | N13 | C12 | 0.2° | 0.0° |
N15 | C14 | N13 | H10 | 180.0° | 179.9° |
C14 | N15 | C16 | H11 | 33.4° | 150.0° |
C14 | N15 | C16 | H12 | 153.1° | 30.0° |
C11 | C12 | N13 | C14 | 180.0° | 179.7° |
C12 | C11 | C10 | H6 | 94.4° | 169.9° |
C12 | C11 | C10 | H7 | 147.2° | 69.7° |
C12 | C11 | H8 | H9 | 118.4° | 119.6° |
N13 | C12 | C11 | H8 | 57.6° | 42.7° |
N13 | C12 | C11 | H9 | 61.4° | 76.9° |
C12 | N13 | C14 | H10 | 179.8° | 179.9° |
H1 | C04 | C05 | H2 | 0.0° | 0.1° |
H2 | C05 | C06 | H3 | 0.4° | 0.1° |
H6 | C10 | C11 | H8 | 26.1° | 69.9° |
H6 | C10 | C11 | H9 | 145.0° | 49.8° |
H7 | C10 | C11 | H8 | 92.3° | 50.4° |
H7 | C10 | C11 | H9 | 26.6° | 170.2° |
H13 | C18 | C19 | H14 | 0.2° | 0.0° |
H15 | C22 | C23 | H16 | 0.2° | 0.2° |