LOU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C22 | sing | 1.51Å | 1.55Å | |
C21 | O30 | doub | 1.21Å | 1.20Å | |
C22 | N23 | sing | 1.47Å | 1.44Å | |
N23 | C26 | sing | 1.34Å | 1.34Å | |
N23 | C24 | sing | 1.34Å | 1.34Å | |
C24 | O25 | doub | 1.21Å | 1.19Å | |
C24 | C28 | sing | 1.51Å | 1.52Å | |
C26 | C27 | sing | 1.51Å | 1.51Å | |
C26 | O29 | doub | 1.21Å | 1.20Å | |
C27 | C28 | sing | 1.56Å | 1.50Å | |
C27 | C55 | sing | 1.56Å | 1.44Å | |
C28 | C57 | sing | 1.56Å | 1.43Å | |
N | CA | sing | 1.47Å | 1.52Å | |
CA | C54 | sing | 1.53Å | 1.60Å | |
CA | C | sing | 1.51Å | 1.54Å | |
C54 | C55 | sing | 1.53Å | 1.54Å | |
C55 | O56 | sing | 1.47Å | 1.35Å | |
C55 | C59 | sing | 1.56Å | 1.45Å | |
O56 | C57 | sing | 1.47Å | 1.37Å | |
C57 | C58 | sing | 1.56Å | 1.44Å | |
C58 | C59 | sing | 1.58Å | 1.40Å | |
C | O | doub | 1.21Å | 1.21Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
C27 | H21 | sing | 1.09Å | 1.10Å | |
C28 | H22 | sing | 1.09Å | 1.10Å | |
N | H | sing | 1.01Å | 1.00Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
C54 | H43 | sing | 1.09Å | 1.10Å | |
C54 | H44 | sing | 1.09Å | 1.10Å | |
C57 | H45 | sing | 1.09Å | 1.10Å | |
C58 | H46 | sing | 1.09Å | 1.10Å | |
C58 | H47 | sing | 1.09Å | 1.10Å | |
C59 | H48 | sing | 1.09Å | 1.10Å | |
C59 | H49 | sing | 1.09Å | 1.10Å | |
C21 | O31 | sing | 1.34Å | 1.41Å | |
O31 | H31 | sing | 0.97Å | 0.95Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
C | OXT | sing | 1.34Å | 1.48Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C21 | O30 | 121.9° | 120.0° |
C21 | C22 | N23 | 110.2° | 109.4° |
C21 | C22 | H19 | 109.3° | 109.5° |
C21 | C22 | H20 | 109.3° | 109.5° |
C22 | C21 | O31 | 118.5° | 119.9° |
O30 | C21 | O31 | 119.7° | 120.0° |
C22 | N23 | C26 | 127.2° | 122.7° |
C22 | N23 | C24 | 128.7° | 122.7° |
N23 | C22 | H19 | 109.3° | 109.4° |
N23 | C22 | H20 | 109.3° | 109.4° |
C26 | N23 | C24 | 104.1° | 114.6° |
N23 | C26 | C27 | 115.4° | 109.5° |
N23 | C26 | O29 | 122.3° | 125.3° |
N23 | C24 | O25 | 122.2° | 125.3° |
N23 | C24 | C28 | 117.1° | 109.5° |
O25 | C24 | C28 | 120.7° | 125.3° |
C24 | C28 | C27 | 100.2° | 103.3° |
C24 | C28 | C57 | 115.3° | 108.5° |
C24 | C28 | H22 | 112.0° | 113.5° |
C27 | C26 | O29 | 122.2° | 125.2° |
C26 | C27 | C28 | 103.0° | 103.2° |
C26 | C27 | C55 | 114.2° | 108.4° |
C26 | C27 | H21 | 111.6° | 113.5° |
C28 | C27 | C55 | 102.7° | 102.7° |
C27 | C28 | C57 | 102.3° | 102.8° |
C28 | C27 | H21 | 111.8° | 113.7° |
C27 | C28 | H22 | 112.3° | 113.6° |
C27 | C55 | C54 | 113.9° | 115.3° |
C27 | C55 | O56 | 101.5° | 101.3° |
C27 | C55 | C59 | 115.1° | 105.4° |
C55 | C27 | H21 | 112.8° | 114.2° |
C28 | C57 | O56 | 102.5° | 101.2° |
C28 | C57 | C58 | 115.6° | 105.3° |
C57 | C28 | H22 | 113.5° | 114.1° |
C28 | C57 | H45 | 114.9° | 115.4° |
N | CA | C54 | 111.7° | 109.5° |
N | CA | C | 106.9° | 109.5° |
CA | N | H | 109.5° | 111.0° |
N | CA | HA | 109.8° | 109.5° |
CA | N | H2 | 109.5° | 111.0° |
C54 | CA | C | 110.2° | 109.5° |
CA | C54 | C55 | 115.0° | 109.5° |
C54 | CA | HA | 108.7° | 109.5° |
CA | C54 | H43 | 108.1° | 109.5° |
CA | C54 | H44 | 108.1° | 109.5° |
CA | C | O | 121.5° | 120.0° |
C | CA | HA | 109.6° | 109.5° |
CA | C | OXT | 119.4° | 120.0° |
C54 | C55 | O56 | 115.7° | 115.6° |
C54 | C55 | C59 | 115.0° | 115.4° |
C55 | C54 | H43 | 108.0° | 109.5° |
C55 | C54 | H44 | 108.1° | 109.4° |
O56 | C55 | C59 | 93.3° | 101.9° |
C55 | O56 | C57 | 102.6° | 99.9° |
C55 | C59 | C58 | 102.6° | 101.9° |
C55 | C59 | H48 | 111.2° | 110.8° |
C55 | C59 | H49 | 111.2° | 110.7° |
O56 | C57 | C58 | 89.8° | 101.1° |
O56 | C57 | H45 | 116.2° | 115.8° |
C57 | C58 | C59 | 105.9° | 102.8° |
C58 | C57 | H45 | 114.7° | 115.9° |
C57 | C58 | H46 | 110.4° | 110.7° |
C57 | C58 | H47 | 110.4° | 110.7° |
C59 | C58 | H46 | 110.4° | 110.5° |
C59 | C58 | H47 | 110.3° | 111.0° |
C58 | C59 | H48 | 111.2° | 110.9° |
C58 | C59 | H49 | 111.2° | 111.4° |
O | C | OXT | 119.1° | 120.0° |
H19 | C22 | H20 | 109.4° | 109.5° |
H | N | H2 | 109.5° | 111.0° |
H43 | C54 | H44 | 109.5° | 109.4° |
H46 | C58 | H47 | 109.4° | 110.8° |
H48 | C59 | H49 | 109.5° | 110.8° |
C21 | O31 | H31 | 109.5° | 116.9° |
C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C21 | O30 | O31 | 179.4° | 179.7° |
C21 | C22 | N23 | H19 | 120.1° | 120.0° |
C21 | C22 | N23 | H20 | 120.1° | 120.0° |
C21 | C22 | N23 | C26 | 101.8° | 90.0° |
C21 | C22 | N23 | C24 | 77.1° | 89.7° |
C21 | C22 | H19 | H20 | 119.7° | 120.1° |
C22 | C21 | O31 | H31 | 179.4° | 180.0° |
O30 | C21 | C22 | N23 | 35.5° | 0.0° |
O30 | C21 | C22 | H19 | 84.6° | 120.0° |
O30 | C21 | C22 | H20 | 155.6° | 119.9° |
O30 | C21 | O31 | H31 | 0.0° | 0.3° |
C22 | N23 | C26 | C24 | 179.1° | 179.7° |
C22 | N23 | C24 | O25 | 0.9° | 0.0° |
C22 | N23 | C24 | C28 | 179.3° | 180.0° |
C22 | N23 | C26 | C27 | 177.5° | 180.0° |
C22 | N23 | C26 | O29 | 1.4° | 0.1° |
N23 | C22 | H19 | H20 | 119.7° | 120.0° |
N23 | C22 | C21 | O31 | 145.1° | 179.7° |
C26 | N23 | C24 | O25 | 179.9° | 179.7° |
C26 | N23 | C24 | C28 | 0.3° | 0.2° |
N23 | C26 | C27 | O29 | 178.9° | 180.0° |
N23 | C26 | C27 | C28 | 2.6° | 0.2° |
N23 | C26 | C27 | C55 | 107.9° | 108.3° |
C26 | N23 | C22 | H19 | 138.1° | 30.0° |
C26 | N23 | C22 | H20 | 18.4° | 150.0° |
N23 | C26 | C27 | H21 | 122.7° | 123.6° |
N23 | C24 | O25 | C28 | 179.8° | 179.9° |
C24 | N23 | C26 | C27 | 1.5° | 0.3° |
C24 | N23 | C26 | O29 | 179.6° | 179.7° |
N23 | C24 | C28 | C27 | 1.8° | 0.1° |
N23 | C24 | C28 | C57 | 110.8° | 108.5° |
C24 | N23 | C22 | H19 | 43.0° | 150.3° |
C24 | N23 | C22 | H20 | 162.8° | 30.3° |
N23 | C24 | C28 | H22 | 117.5° | 123.6° |
O25 | C24 | C28 | C27 | 178.4° | 179.8° |
O25 | C24 | C28 | C57 | 69.4° | 71.6° |
O25 | C24 | C28 | H22 | 62.3° | 56.4° |
C24 | C28 | C27 | C26 | 2.3° | 0.1° |
C24 | C28 | C27 | C57 | 119.0° | 112.8° |
C24 | C28 | C27 | H22 | 119.0° | 123.3° |
C24 | C28 | C27 | C55 | 116.6° | 112.7° |
C24 | C28 | C57 | H22 | 131.0° | 127.6° |
C24 | C28 | C57 | O56 | 135.9° | 141.0° |
C24 | C28 | C57 | C58 | 40.0° | 36.0° |
C24 | C28 | C27 | H21 | 122.3° | 123.4° |
C24 | C28 | C57 | H45 | 97.2° | 93.1° |
C26 | C27 | C28 | C55 | 118.9° | 112.7° |
C26 | C27 | C28 | H21 | 120.0° | 123.3° |
C26 | C27 | C55 | H21 | 128.8° | 127.6° |
C26 | C27 | C28 | C57 | 121.3° | 112.9° |
C26 | C27 | C55 | C54 | 91.9° | 93.1° |
C26 | C27 | C55 | O56 | 143.1° | 141.3° |
C26 | C27 | C55 | C59 | 43.9° | 35.4° |
C26 | C27 | C28 | H22 | 116.7° | 123.3° |
O29 | C26 | C27 | C28 | 178.5° | 179.8° |
O29 | C26 | C27 | C55 | 71.0° | 71.8° |
O29 | C26 | C27 | H21 | 58.4° | 56.3° |
C28 | C27 | C55 | H21 | 120.5° | 123.6° |
C27 | C28 | C57 | H22 | 121.2° | 123.5° |
C28 | C27 | C55 | C54 | 157.3° | 158.1° |
C28 | C27 | C55 | O56 | 32.3° | 32.5° |
C28 | C27 | C55 | C59 | 66.9° | 73.4° |
C27 | C28 | C57 | O56 | 28.1° | 32.1° |
C27 | C28 | C57 | C58 | 67.8° | 72.9° |
C27 | C28 | C57 | H45 | 155.1° | 158.0° |
C55 | C27 | C28 | C57 | 2.4° | 0.1° |
C27 | C55 | C54 | CA | 148.8° | 59.5° |
C27 | C55 | C54 | O56 | 117.0° | 117.9° |
C27 | C55 | C54 | C59 | 135.9° | 123.4° |
C27 | C55 | O56 | C59 | 116.5° | 108.6° |
C27 | C55 | O56 | C57 | 52.4° | 54.1° |
C27 | C55 | C59 | C58 | 71.5° | 73.2° |
C55 | C27 | C28 | H22 | 124.4° | 124.0° |
C27 | C55 | C54 | H43 | 28.0° | 179.6° |
C27 | C55 | C54 | H44 | 90.4° | 60.5° |
C27 | C55 | C59 | H48 | 169.6° | 168.8° |
C27 | C55 | C59 | H49 | 47.4° | 45.4° |
C28 | C57 | O56 | C55 | 51.2° | 54.0° |
C28 | C57 | O56 | C58 | 116.2° | 108.3° |
C28 | C57 | O56 | H45 | 126.2° | 125.5° |
C28 | C57 | C58 | H45 | 137.2° | 128.8° |
C28 | C57 | C58 | C59 | 65.2° | 72.5° |
C57 | C28 | C27 | H21 | 118.8° | 123.8° |
C28 | C57 | C58 | H46 | 54.3° | 45.6° |
C28 | C57 | C58 | H47 | 175.4° | 168.8° |
N | CA | C54 | C | 118.6° | 120.0° |
N | CA | C54 | HA | 121.3° | 120.0° |
N | CA | C | HA | 118.9° | 120.0° |
N | CA | C54 | C55 | 85.9° | 65.6° |
N | CA | C | O | 176.7° | 20.1° |
CA | N | H | H2 | 120.0° | 123.9° |
N | CA | C54 | H43 | 34.9° | 54.5° |
N | CA | C54 | H44 | 153.3° | 174.5° |
N | CA | C | OXT | 1.6° | 160.0° |
C54 | CA | C | HA | 119.6° | 120.0° |
CA | C54 | C55 | H43 | 120.8° | 120.0° |
CA | C54 | C55 | H44 | 120.8° | 120.0° |
CA | C54 | C55 | O56 | 94.2° | 58.4° |
CA | C54 | C55 | C59 | 12.9° | 177.1° |
C54 | CA | C | O | 55.2° | 99.9° |
C54 | CA | N | H | 180.0° | 176.1° |
CA | C54 | H43 | H44 | 117.5° | 120.0° |
C54 | CA | N | H2 | 60.0° | 60.0° |
C54 | CA | C | OXT | 123.1° | 80.0° |
C | CA | C54 | C55 | 155.5° | 174.4° |
CA | C | O | OXT | 178.3° | 179.9° |
C | CA | N | H | 59.4° | 63.9° |
C | CA | C54 | H43 | 83.7° | 65.5° |
C | CA | C54 | H44 | 34.7° | 54.4° |
C | CA | N | H2 | 60.6° | 60.0° |
CA | C | OXT | HXT | 178.3° | 180.0° |
C54 | C55 | O56 | C59 | 119.8° | 125.9° |
C54 | C55 | O56 | C57 | 176.2° | 179.6° |
C54 | C55 | C59 | C58 | 153.1° | 158.4° |
C54 | C55 | C27 | H21 | 36.8° | 34.5° |
C55 | C54 | CA | HA | 35.4° | 54.4° |
C55 | C54 | H43 | H44 | 117.5° | 120.0° |
C54 | C55 | C59 | H48 | 34.2° | 40.3° |
C54 | C55 | C59 | H49 | 88.0° | 83.1° |
C55 | O56 | C57 | C58 | 65.0° | 54.3° |
O56 | C55 | C59 | C58 | 32.8° | 32.3° |
O56 | C55 | C27 | H21 | 88.2° | 91.1° |
O56 | C55 | C54 | H43 | 145.0° | 61.7° |
O56 | C55 | C54 | H44 | 26.6° | 178.4° |
C55 | O56 | C57 | H45 | 177.3° | 179.5° |
O56 | C55 | C59 | H48 | 86.1° | 85.7° |
O56 | C55 | C59 | H49 | 151.6° | 150.9° |
C59 | C55 | O56 | C57 | 64.1° | 54.5° |
C55 | C59 | C58 | C57 | 4.1° | 0.3° |
C55 | C59 | C58 | H48 | 118.9° | 118.0° |
C55 | C59 | C58 | H49 | 118.9° | 118.1° |
C59 | C55 | C27 | H21 | 172.7° | 163.0° |
C59 | C55 | C54 | H43 | 107.9° | 57.1° |
C59 | C55 | C54 | H44 | 133.7° | 62.9° |
C55 | C59 | C58 | H46 | 123.6° | 118.5° |
C55 | C59 | C58 | H47 | 115.3° | 118.1° |
C55 | C59 | H48 | H49 | 123.2° | 123.4° |
O56 | C57 | C58 | H45 | 119.0° | 126.1° |
O56 | C57 | C58 | C59 | 38.6° | 32.5° |
O56 | C57 | C28 | H22 | 93.1° | 91.4° |
O56 | C57 | C58 | H46 | 158.1° | 150.6° |
O56 | C57 | C58 | H47 | 80.8° | 86.1° |
C57 | C58 | C59 | H46 | 119.5° | 118.2° |
C57 | C58 | C59 | H47 | 119.5° | 118.5° |
C58 | C57 | C28 | H22 | 171.0° | 163.6° |
C57 | C58 | H46 | H47 | 121.7° | 123.2° |
C57 | C58 | C59 | H48 | 123.0° | 118.3° |
C57 | C58 | C59 | H49 | 114.8° | 117.8° |
C59 | C58 | C57 | H45 | 157.6° | 158.7° |
C59 | C58 | H46 | H47 | 121.6° | 123.5° |
C58 | C59 | H48 | H49 | 123.2° | 124.2° |
O | C | CA | HA | 64.4° | 140.1° |
O | C | OXT | HXT | 0.0° | 0.0° |
H19 | C22 | C21 | O31 | 94.8° | 60.3° |
H20 | C22 | C21 | O31 | 24.9° | 59.7° |
H21 | C27 | C28 | H22 | 3.2° | 0.0° |
H22 | C28 | C57 | H45 | 33.9° | 34.4° |
H | N | CA | HA | 59.3° | 56.1° |
HA | CA | C54 | H43 | 156.2° | 174.5° |
HA | CA | C54 | H44 | 85.4° | 65.5° |
HA | CA | N | H2 | 179.3° | 180.0° |
HA | CA | C | OXT | 117.3° | 40.0° |
H45 | C57 | C58 | H46 | 82.9° | 83.3° |
H45 | C57 | C58 | H47 | 38.2° | 40.0° |
H46 | C58 | C59 | H48 | 117.5° | 123.5° |
H46 | C58 | C59 | H49 | 4.7° | 0.4° |
H47 | C58 | C59 | H48 | 3.6° | 0.2° |
H47 | C58 | C59 | H49 | 125.8° | 123.7° |