HPI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
C01 | H01 | sing | 1.08Å | 1.10Å | |
C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
C02 | H02 | sing | 1.08Å | 1.10Å | |
C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
C03 | H03 | sing | 1.08Å | 1.10Å | |
C04 | C05 | sing | 1.38Å | 1.43Å | Aromatic |
C04 | C07 | sing | 1.51Å | 1.53Å | |
C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
C05 | H05 | sing | 1.08Å | 1.10Å | |
C06 | H06 | sing | 1.08Å | 1.10Å | |
C07 | C08 | sing | 1.53Å | 1.56Å | |
C07 | H071 | sing | 1.09Å | 1.11Å | |
C07 | H072 | sing | 1.09Å | 1.12Å | |
C08 | N09 | sing | 1.47Å | 1.51Å | |
C08 | C22 | sing | 1.51Å | 1.53Å | |
C08 | H08 | sing | 1.09Å | 1.11Å | |
N09 | C10 | sing | 1.47Å | 1.51Å | |
N09 | H09 | sing | 1.01Å | 1.02Å | |
C10 | C11 | sing | 1.53Å | 1.57Å | |
C10 | C19 | sing | 1.51Å | 1.56Å | |
C10 | H10 | sing | 1.09Å | 1.12Å | |
C11 | C12 | sing | 1.53Å | 1.55Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.11Å | |
C12 | C13 | sing | 1.51Å | 1.50Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
C13 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.10Å | |
C18 | H18 | sing | 1.08Å | 1.10Å | |
C19 | O20 | doub | 1.21Å | 1.36Å | |
C19 | O21 | sing | 1.34Å | 1.37Å | |
O21 | H21 | sing | 0.97Å | 0.95Å | |
C22 | O23 | doub | 1.21Å | 1.25Å | |
C22 | N24 | sing | 1.35Å | 1.43Å | |
N24 | C25 | sing | 1.46Å | 1.45Å | |
N24 | H24 | sing | 0.97Å | 1.02Å | |
C25 | C26 | sing | 1.51Å | 1.55Å | |
C25 | C29 | sing | 1.53Å | 1.58Å | |
C25 | H25 | sing | 1.09Å | 1.12Å | |
C26 | O27 | doub | 1.21Å | 1.40Å | |
C26 | N28 | sing | 1.35Å | 1.40Å | |
N28 | H281 | sing | 0.97Å | 1.02Å | |
N28 | H282 | sing | 0.97Å | 1.02Å | |
C29 | C30 | sing | 1.51Å | 1.56Å | |
C29 | H291 | sing | 1.09Å | 1.11Å | |
C29 | H292 | sing | 1.09Å | 1.11Å | |
C30 | O31 | sing | 1.34Å | 1.38Å | |
C30 | O32 | doub | 1.21Å | 1.38Å | |
O31 | H31 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C06 | 120.0° | 120.0° |
C02 | C01 | H01 | 120.0° | 120.0° |
C01 | C02 | C03 | 120.3° | 120.0° |
C01 | C02 | H02 | 119.7° | 120.0° |
C06 | C01 | H01 | 120.1° | 120.0° |
C01 | C06 | C05 | 119.9° | 120.0° |
C01 | C06 | H06 | 120.0° | 120.0° |
C03 | C02 | H02 | 120.0° | 120.0° |
C02 | C03 | C04 | 120.0° | 120.0° |
C02 | C03 | H03 | 120.2° | 120.0° |
C04 | C03 | H03 | 119.9° | 120.0° |
C03 | C04 | C05 | 119.6° | 120.0° |
C03 | C04 | C07 | 120.0° | 120.0° |
C05 | C04 | C07 | 120.4° | 120.0° |
C04 | C05 | C06 | 120.3° | 120.1° |
C04 | C05 | H05 | 120.2° | 120.0° |
C04 | C07 | C08 | 113.1° | 109.4° |
C04 | C07 | H071 | 110.9° | 109.5° |
C04 | C07 | H072 | 110.9° | 109.5° |
C06 | C05 | H05 | 119.5° | 120.0° |
C05 | C06 | H06 | 120.0° | 120.1° |
C08 | C07 | H071 | 110.9° | 109.4° |
C08 | C07 | H072 | 110.9° | 109.4° |
C07 | C08 | N09 | 106.9° | 109.5° |
C07 | C08 | C22 | 109.8° | 109.5° |
C07 | C08 | H08 | 111.0° | 109.5° |
H071 | C07 | H072 | 99.5° | 109.5° |
N09 | C08 | C22 | 109.6° | 109.5° |
N09 | C08 | H08 | 111.1° | 109.5° |
C08 | N09 | C10 | 110.7° | 106.7° |
C08 | N09 | H09 | 111.7° | 106.7° |
C22 | C08 | H08 | 108.3° | 109.4° |
C08 | C22 | O23 | 120.1° | 120.0° |
C08 | C22 | N24 | 118.0° | 120.0° |
C10 | N09 | H09 | 111.8° | 106.7° |
N09 | C10 | C11 | 106.7° | 109.5° |
N09 | C10 | C19 | 110.7° | 109.5° |
N09 | C10 | H10 | 109.2° | 109.5° |
C11 | C10 | C19 | 105.3° | 109.4° |
C11 | C10 | H10 | 114.3° | 109.5° |
C10 | C11 | C12 | 112.4° | 109.4° |
C10 | C11 | H111 | 111.1° | 109.4° |
C10 | C11 | H112 | 111.1° | 109.5° |
C19 | C10 | H10 | 110.5° | 109.4° |
C10 | C19 | O20 | 120.9° | 120.0° |
C10 | C19 | O21 | 122.3° | 120.1° |
C12 | C11 | H111 | 111.1° | 109.5° |
C12 | C11 | H112 | 111.1° | 109.5° |
C11 | C12 | C13 | 111.7° | 109.5° |
C11 | C12 | H121 | 111.4° | 109.5° |
C11 | C12 | H122 | 111.4° | 109.5° |
H111 | C11 | H112 | 99.2° | 109.5° |
C13 | C12 | H121 | 111.4° | 109.4° |
C13 | C12 | H122 | 111.4° | 109.5° |
C12 | C13 | C14 | 118.0° | 120.0° |
C12 | C13 | C18 | 121.9° | 120.0° |
H121 | C12 | H122 | 99.0° | 109.5° |
C14 | C13 | C18 | 120.1° | 120.0° |
C13 | C14 | C15 | 120.4° | 120.1° |
C13 | C14 | H14 | 120.3° | 120.0° |
C13 | C18 | C17 | 119.4° | 120.0° |
C13 | C18 | H18 | 120.1° | 120.0° |
C15 | C14 | H14 | 119.3° | 120.0° |
C14 | C15 | C16 | 119.5° | 120.0° |
C14 | C15 | H15 | 120.1° | 120.0° |
C16 | C15 | H15 | 120.3° | 120.0° |
C15 | C16 | C17 | 120.3° | 120.0° |
C15 | C16 | H16 | 119.6° | 120.0° |
C17 | C16 | H16 | 120.1° | 120.0° |
C16 | C17 | C18 | 120.2° | 120.0° |
C16 | C17 | H17 | 119.9° | 120.0° |
C18 | C17 | H17 | 119.8° | 120.0° |
C17 | C18 | H18 | 120.5° | 120.0° |
O20 | C19 | O21 | 116.8° | 120.0° |
C19 | O21 | H21 | 122.3° | 120.0° |
O23 | C22 | N24 | 121.9° | 120.0° |
C22 | N24 | C25 | 120.3° | 120.0° |
C22 | N24 | H24 | 119.1° | 120.1° |
C25 | N24 | H24 | 120.5° | 119.9° |
N24 | C25 | C26 | 100.7° | 109.5° |
N24 | C25 | C29 | 106.8° | 109.5° |
N24 | C25 | H25 | 118.0° | 109.4° |
C26 | C25 | C29 | 113.6° | 109.5° |
C26 | C25 | H25 | 111.7° | 109.4° |
C25 | C26 | O27 | 118.3° | 120.0° |
C25 | C26 | N28 | 123.0° | 120.0° |
C29 | C25 | H25 | 106.1° | 109.5° |
C25 | C29 | C30 | 116.3° | 109.5° |
C25 | C29 | H291 | 109.7° | 109.4° |
C25 | C29 | H292 | 109.7° | 109.5° |
O27 | C26 | N28 | 118.6° | 120.1° |
C26 | N28 | H281 | 123.0° | 120.0° |
C26 | N28 | H282 | 118.6° | 120.1° |
H281 | N28 | H282 | 118.4° | 120.0° |
C30 | C29 | H291 | 109.7° | 109.5° |
C30 | C29 | H292 | 109.7° | 109.5° |
C29 | C30 | O31 | 122.1° | 119.9° |
C29 | C30 | O32 | 120.4° | 120.0° |
H291 | C29 | H292 | 100.5° | 109.5° |
O31 | C30 | O32 | 117.5° | 120.0° |
C30 | O31 | H31 | 122.1° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C06 | H01 | 180.0° | 180.0° |
C01 | C02 | C03 | H02 | 180.0° | 179.9° |
C01 | C02 | C03 | C04 | 0.1° | 0.0° |
C01 | C02 | C03 | H03 | 179.9° | 180.0° |
C02 | C01 | C06 | C05 | 0.0° | 0.2° |
C02 | C01 | C06 | H06 | 180.0° | 180.0° |
C06 | C01 | C02 | C03 | 0.0° | 0.0° |
C06 | C01 | C02 | H02 | 180.0° | 180.0° |
C01 | C06 | C05 | C04 | 0.0° | 0.5° |
C01 | C06 | C05 | H06 | 180.0° | 179.8° |
C01 | C06 | C05 | H05 | 180.0° | 180.0° |
H01 | C01 | C02 | C03 | 180.0° | 179.9° |
H01 | C01 | C02 | H02 | 0.1° | 0.0° |
H01 | C01 | C06 | C05 | 179.9° | 179.8° |
H01 | C01 | C06 | H06 | 0.1° | 0.0° |
C02 | C03 | C04 | H03 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.1° | 0.3° |
C02 | C03 | C04 | C07 | 179.9° | 180.0° |
H02 | C02 | C03 | C04 | 180.0° | 179.9° |
H02 | C02 | C03 | H03 | 0.0° | 0.0° |
C03 | C04 | C05 | C07 | 180.0° | 179.7° |
C03 | C04 | C05 | C06 | 0.1° | 0.5° |
C03 | C04 | C05 | H05 | 179.9° | 179.9° |
C03 | C04 | C07 | C08 | 115.5° | 95.5° |
C03 | C04 | C07 | H071 | 119.2° | 24.5° |
C03 | C04 | C07 | H072 | 9.8° | 144.6° |
H03 | C03 | C04 | C05 | 179.9° | 179.8° |
H03 | C03 | C04 | C07 | 0.1° | 0.0° |
C04 | C05 | C06 | H05 | 180.0° | 179.6° |
C04 | C05 | C06 | H06 | 180.0° | 179.7° |
C05 | C04 | C07 | C08 | 64.5° | 84.8° |
C05 | C04 | C07 | H071 | 60.7° | 155.2° |
C05 | C04 | C07 | H072 | 170.2° | 35.1° |
C07 | C04 | C05 | C06 | 180.0° | 179.8° |
C07 | C04 | C05 | H05 | 0.0° | 0.2° |
C04 | C07 | C08 | H071 | 125.2° | 120.0° |
C04 | C07 | C08 | H072 | 125.2° | 120.0° |
C04 | C07 | H071 | H072 | 116.7° | 120.1° |
C04 | C07 | C08 | N09 | 178.5° | 63.2° |
C04 | C07 | C08 | C22 | 62.6° | 176.9° |
C04 | C07 | C08 | H08 | 57.1° | 56.9° |
H05 | C05 | C06 | H06 | 0.0° | 0.2° |
C08 | C07 | H071 | H072 | 116.8° | 119.9° |
C07 | C08 | N09 | C22 | 119.0° | 120.0° |
C07 | C08 | N09 | H08 | 121.3° | 120.1° |
C07 | C08 | C22 | H08 | 121.3° | 120.0° |
C07 | C08 | N09 | C10 | 180.0° | 157.4° |
C07 | C08 | N09 | H09 | 54.8° | 88.8° |
C07 | C08 | C22 | O23 | 99.2° | 119.9° |
C07 | C08 | C22 | N24 | 81.3° | 60.0° |
H071 | C07 | C08 | N09 | 53.3° | 56.8° |
H071 | C07 | C08 | C22 | 172.2° | 63.1° |
H071 | C07 | C08 | H08 | 68.1° | 176.9° |
H072 | C07 | C08 | N09 | 56.3° | 176.8° |
H072 | C07 | C08 | C22 | 62.6° | 56.9° |
H072 | C07 | C08 | H08 | 177.6° | 63.1° |
N09 | C08 | C22 | H08 | 121.4° | 120.0° |
C08 | N09 | C10 | H09 | 125.2° | 113.8° |
C08 | N09 | C10 | C11 | 179.0° | 157.0° |
C08 | N09 | C10 | C19 | 66.9° | 83.0° |
C08 | N09 | C10 | H10 | 55.0° | 37.0° |
N09 | C08 | C22 | O23 | 143.6° | 0.0° |
N09 | C08 | C22 | N24 | 35.9° | 180.0° |
C22 | C08 | N09 | C10 | 61.0° | 82.6° |
C22 | C08 | N09 | H09 | 173.8° | 31.2° |
C08 | C22 | O23 | N24 | 179.5° | 180.0° |
C08 | C22 | N24 | C25 | 179.4° | 180.0° |
C08 | C22 | N24 | H24 | 0.6° | 0.0° |
H08 | C08 | N09 | C10 | 58.8° | 37.4° |
H08 | C08 | N09 | H09 | 66.5° | 151.2° |
H08 | C08 | C22 | O23 | 22.1° | 120.0° |
H08 | C08 | C22 | N24 | 157.4° | 60.0° |
N09 | C10 | C11 | C19 | 117.7° | 120.0° |
N09 | C10 | C11 | H10 | 120.8° | 120.0° |
N09 | C10 | C19 | H10 | 121.1° | 120.0° |
N09 | C10 | C11 | C12 | 179.4° | 65.0° |
N09 | C10 | C11 | H111 | 55.3° | 55.0° |
N09 | C10 | C11 | H112 | 54.1° | 175.0° |
N09 | C10 | C19 | O20 | 48.7° | 25.8° |
N09 | C10 | C19 | O21 | 132.0° | 154.2° |
H09 | N09 | C10 | C11 | 55.8° | 43.2° |
H09 | N09 | C10 | C19 | 58.3° | 163.2° |
H09 | N09 | C10 | H10 | 179.8° | 76.8° |
C11 | C10 | C19 | H10 | 123.9° | 119.9° |
C10 | C11 | C12 | H111 | 125.3° | 119.9° |
C10 | C11 | C12 | H112 | 125.3° | 120.0° |
C10 | C11 | H111 | H112 | 117.0° | 120.1° |
C10 | C11 | C12 | C13 | 176.6° | 180.0° |
C10 | C11 | C12 | H121 | 58.1° | 60.0° |
C10 | C11 | C12 | H122 | 51.4° | 60.0° |
C11 | C10 | C19 | O20 | 66.3° | 94.2° |
C11 | C10 | C19 | O21 | 113.0° | 85.8° |
C19 | C10 | C11 | C12 | 62.8° | 175.0° |
C19 | C10 | C11 | H111 | 62.5° | 65.1° |
C19 | C10 | C11 | H112 | 171.9° | 55.0° |
C10 | C19 | O20 | O21 | 179.3° | 179.9° |
C10 | C19 | O21 | H21 | 180.0° | 175.0° |
H10 | C10 | C11 | C12 | 58.6° | 55.1° |
H10 | C10 | C11 | H111 | 176.1° | 175.0° |
H10 | C10 | C11 | H112 | 66.7° | 64.9° |
H10 | C10 | C19 | O20 | 169.8° | 145.8° |
H10 | C10 | C19 | O21 | 10.9° | 34.1° |
C12 | C11 | H111 | H112 | 117.0° | 120.0° |
C11 | C12 | C13 | H121 | 125.3° | 120.0° |
C11 | C12 | C13 | H122 | 125.3° | 120.1° |
C11 | C12 | H121 | H122 | 117.3° | 120.1° |
C11 | C12 | C13 | C14 | 85.8° | 89.9° |
C11 | C12 | C13 | C18 | 95.1° | 90.3° |
H111 | C11 | C12 | C13 | 51.3° | 60.1° |
H111 | C11 | C12 | H121 | 176.6° | 180.0° |
H111 | C11 | C12 | H122 | 73.9° | 59.9° |
H112 | C11 | C12 | C13 | 58.1° | 60.0° |
H112 | C11 | C12 | H121 | 67.2° | 60.0° |
H112 | C11 | C12 | H122 | 176.7° | 180.0° |
C13 | C12 | H121 | H122 | 117.3° | 120.0° |
C12 | C13 | C14 | C18 | 179.1° | 179.8° |
C12 | C13 | C14 | C15 | 179.2° | 180.0° |
C12 | C13 | C14 | H14 | 0.7° | 0.0° |
C12 | C13 | C18 | C17 | 179.2° | 179.8° |
C12 | C13 | C18 | H18 | 0.8° | 0.2° |
H121 | C12 | C13 | C14 | 148.9° | 30.0° |
H121 | C12 | C13 | C18 | 30.2° | 149.7° |
H122 | C12 | C13 | C14 | 39.4° | 150.0° |
H122 | C12 | C13 | C18 | 139.6° | 29.8° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.0° |
C13 | C14 | C15 | H15 | 179.9° | 180.0° |
C14 | C13 | C18 | C17 | 0.1° | 0.5° |
C14 | C13 | C18 | H18 | 179.9° | 180.0° |
C18 | C13 | C14 | C15 | 0.2° | 0.2° |
C18 | C13 | C14 | H14 | 179.8° | 179.7° |
C13 | C18 | C17 | C16 | 0.1° | 0.4° |
C13 | C18 | C17 | H18 | 180.0° | 179.5° |
C13 | C18 | C17 | H17 | 179.9° | 179.7° |
C14 | C15 | C16 | H15 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 0.0° | 0.1° |
C14 | C15 | C16 | H16 | 179.9° | 179.9° |
H14 | C14 | C15 | C16 | 179.9° | 180.0° |
H14 | C14 | C15 | H15 | 0.1° | 0.1° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.0° | 0.2° |
C15 | C16 | C17 | H17 | 180.0° | 180.0° |
H15 | C15 | C16 | C17 | 180.0° | 180.0° |
H15 | C15 | C16 | H16 | 0.1° | 0.0° |
C16 | C17 | C18 | H17 | 180.0° | 179.8° |
C16 | C17 | C18 | H18 | 180.0° | 180.0° |
H16 | C16 | C17 | C18 | 180.0° | 179.9° |
H16 | C16 | C17 | H17 | 0.0° | 0.0° |
H17 | C17 | C18 | H18 | 0.0° | 0.2° |
O20 | C19 | O21 | H21 | 0.7° | 5.0° |
O23 | C22 | N24 | C25 | 0.1° | 0.0° |
O23 | C22 | N24 | H24 | 179.9° | 179.9° |
C22 | N24 | C25 | H24 | 180.0° | 179.9° |
C22 | N24 | C25 | C26 | 105.6° | 84.9° |
C22 | N24 | C25 | C29 | 135.5° | 155.0° |
C22 | N24 | C25 | H25 | 16.2° | 35.0° |
N24 | C25 | C26 | C29 | 113.8° | 120.1° |
N24 | C25 | C26 | H25 | 126.1° | 119.9° |
N24 | C25 | C29 | H25 | 126.7° | 120.0° |
N24 | C25 | C26 | O27 | 39.8° | 0.1° |
N24 | C25 | C26 | N28 | 141.2° | 180.0° |
N24 | C25 | C29 | C30 | 173.8° | 65.0° |
N24 | C25 | C29 | H291 | 60.9° | 55.1° |
N24 | C25 | C29 | H292 | 48.5° | 175.0° |
H24 | N24 | C25 | C26 | 74.4° | 95.0° |
H24 | N24 | C25 | C29 | 44.5° | 25.1° |
H24 | N24 | C25 | H25 | 163.8° | 145.1° |
C26 | C25 | C29 | H25 | 123.1° | 120.0° |
C25 | C26 | O27 | N28 | 179.1° | 179.9° |
C25 | C26 | N28 | H281 | 180.0° | 179.9° |
C25 | C26 | N28 | H282 | 1.0° | 0.3° |
C26 | C25 | C29 | C30 | 76.1° | 175.0° |
C26 | C25 | C29 | H291 | 49.2° | 65.0° |
C26 | C25 | C29 | H292 | 158.7° | 55.0° |
C29 | C25 | C26 | O27 | 74.0° | 120.0° |
C29 | C25 | C26 | N28 | 105.0° | 59.9° |
C25 | C29 | C30 | H291 | 125.3° | 120.0° |
C25 | C29 | C30 | H292 | 125.2° | 120.0° |
C25 | C29 | H291 | H292 | 115.5° | 120.0° |
C25 | C29 | C30 | O31 | 21.2° | 180.0° |
C25 | C29 | C30 | O32 | 158.1° | 0.0° |
H25 | C25 | C26 | O27 | 165.9° | 120.0° |
H25 | C25 | C26 | N28 | 15.0° | 60.0° |
H25 | C25 | C29 | C30 | 47.1° | 55.0° |
H25 | C25 | C29 | H291 | 172.3° | 175.0° |
H25 | C25 | C29 | H292 | 78.2° | 65.0° |
O27 | C26 | N28 | H281 | 1.0° | 0.0° |
O27 | C26 | N28 | H282 | 180.0° | 179.8° |
C26 | N28 | H281 | H282 | 179.0° | 179.8° |
C30 | C29 | H291 | H292 | 115.5° | 120.0° |
C29 | C30 | O31 | O32 | 179.3° | 179.9° |
C29 | C30 | O31 | H31 | 180.0° | 180.0° |
H291 | C29 | C30 | O31 | 146.4° | 60.0° |
H291 | C29 | C30 | O32 | 32.8° | 120.0° |
H292 | C29 | C30 | O31 | 104.1° | 60.0° |
H292 | C29 | C30 | O32 | 76.7° | 120.0° |
O32 | C30 | O31 | H31 | 0.7° | 0.0° |