XQO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O13 | C12 | doub | 1.21Å | 1.23Å | |
C12 | N14 | sing | 1.35Å | 1.33Å | |
C12 | C11 | sing | 1.51Å | 1.50Å | |
N14 | C15 | sing | 1.47Å | 1.45Å | |
C11 | C3 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.54Å | 1.50Å | |
C3 | N2 | sing | 1.48Å | 1.50Å | |
C4 | O21 | sing | 1.43Å | 1.43Å | |
C4 | C5 | sing | 1.55Å | 1.51Å | |
C5 | O20 | sing | 1.43Å | 1.41Å | |
C5 | C6 | sing | 1.55Å | 1.54Å | |
C6 | C18 | sing | 1.53Å | 1.54Å | |
C6 | N2 | sing | 1.48Å | 1.49Å | |
C18 | O19 | sing | 1.43Å | 1.43Å | |
N2 | C1 | sing | 1.47Å | 1.51Å | |
C1 | C7 | sing | 1.53Å | 1.53Å | |
C7 | C8 | sing | 1.53Å | 1.54Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
N14 | H14 | sing | 0.97Å | 1.00Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O21 | H21 | sing | 0.97Å | 0.95Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O20 | H20 | sing | 0.97Å | 0.95Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
O19 | H19 | sing | 0.97Å | 0.95Å | |
C1 | H11C | sing | 1.09Å | 1.10Å | |
C1 | H12C | sing | 1.09Å | 1.10Å | |
C7 | H71C | sing | 1.09Å | 1.10Å | |
C7 | H72C | sing | 1.09Å | 1.10Å | |
C8 | H81C | sing | 1.09Å | 1.10Å | |
C8 | H82C | sing | 1.09Å | 1.10Å | |
C9 | H91C | sing | 1.09Å | 1.10Å | |
C9 | H92C | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O13 | C12 | N14 | 125.1° | 120.0° |
O13 | C12 | C11 | 117.9° | 120.0° |
N14 | C12 | C11 | 117.0° | 120.0° |
C12 | N14 | C15 | 121.1° | 120.0° |
C12 | N14 | H14 | 119.4° | 120.0° |
C12 | C11 | C3 | 101.7° | 109.5° |
C12 | C11 | H111 | 111.4° | 109.4° |
C12 | C11 | H112 | 111.4° | 109.5° |
C15 | N14 | H14 | 119.5° | 119.9° |
N14 | C15 | H151 | 109.5° | 109.5° |
N14 | C15 | H152 | 109.5° | 109.4° |
N14 | C15 | H153 | 109.5° | 109.5° |
C11 | C3 | C4 | 113.3° | 109.9° |
C11 | C3 | N2 | 116.4° | 109.9° |
C3 | C11 | H111 | 111.4° | 109.5° |
C3 | C11 | H112 | 111.4° | 109.5° |
C11 | C3 | H3 | 106.7° | 109.9° |
C4 | C3 | N2 | 106.0° | 107.1° |
C3 | C4 | O21 | 109.5° | 110.3° |
C3 | C4 | C5 | 101.5° | 105.1° |
C4 | C3 | H3 | 107.0° | 109.9° |
C3 | C4 | H4 | 109.9° | 110.3° |
C3 | N2 | C6 | 101.3° | 105.8° |
C3 | N2 | C1 | 117.8° | 111.0° |
N2 | C3 | H3 | 107.0° | 110.1° |
O21 | C4 | C5 | 114.8° | 110.4° |
O21 | C4 | H4 | 110.9° | 110.3° |
C4 | O21 | H21 | 109.5° | 114.0° |
C4 | C5 | O20 | 108.5° | 110.7° |
C4 | C5 | C6 | 108.2° | 102.9° |
C5 | C4 | H4 | 109.7° | 110.4° |
C4 | C5 | H5 | 110.0° | 110.7° |
O20 | C5 | C6 | 108.8° | 110.7° |
O20 | C5 | H5 | 111.5° | 110.7° |
C5 | O20 | H20 | 109.5° | 114.0° |
C5 | C6 | C18 | 116.7° | 110.6° |
C5 | C6 | N2 | 103.5° | 103.2° |
C6 | C5 | H5 | 109.7° | 110.9° |
C5 | C6 | H6 | 106.2° | 110.7° |
C18 | C6 | N2 | 116.8° | 110.7° |
C6 | C18 | O19 | 113.6° | 109.4° |
C18 | C6 | H6 | 106.1° | 110.6° |
C6 | C18 | H181 | 108.4° | 109.5° |
C6 | C18 | H182 | 108.4° | 109.5° |
C6 | N2 | C1 | 118.4° | 111.0° |
N2 | C6 | H6 | 106.7° | 110.8° |
O19 | C18 | H181 | 108.4° | 109.4° |
O19 | C18 | H182 | 108.4° | 109.5° |
C18 | O19 | H19 | 109.5° | 114.0° |
N2 | C1 | C7 | 121.2° | 109.5° |
N2 | C1 | H11C | 106.5° | 109.5° |
N2 | C1 | H12C | 106.4° | 109.5° |
C1 | C7 | C8 | 111.8° | 109.4° |
C7 | C1 | H11C | 106.4° | 109.5° |
C7 | C1 | H12C | 106.5° | 109.4° |
C1 | C7 | H71C | 108.9° | 109.5° |
C1 | C7 | H72C | 108.9° | 109.5° |
C7 | C8 | C9 | 114.5° | 109.4° |
C8 | C7 | H71C | 108.9° | 109.4° |
C8 | C7 | H72C | 108.9° | 109.5° |
C7 | C8 | H81C | 108.2° | 109.4° |
C7 | C8 | H82C | 108.2° | 109.5° |
C8 | C9 | C10 | 114.5° | 109.4° |
C9 | C8 | H81C | 108.2° | 109.5° |
C9 | C8 | H82C | 108.2° | 109.5° |
C8 | C9 | H91C | 108.2° | 109.5° |
C8 | C9 | H92C | 108.2° | 109.5° |
C10 | C9 | H91C | 108.2° | 109.5° |
C10 | C9 | H92C | 108.2° | 109.5° |
C9 | C10 | H101 | 109.5° | 109.5° |
C9 | C10 | H102 | 109.5° | 109.5° |
C9 | C10 | H103 | 109.5° | 109.4° |
H111 | C11 | H112 | 109.4° | 109.5° |
H151 | C15 | H152 | 109.5° | 109.5° |
H151 | C15 | H153 | 109.5° | 109.5° |
H152 | C15 | H153 | 109.4° | 109.5° |
H181 | C18 | H182 | 109.5° | 109.5° |
H11C | C1 | H12C | 109.5° | 109.5° |
H71C | C7 | H72C | 109.5° | 109.5° |
H81C | C8 | H82C | 109.5° | 109.5° |
H91C | C9 | H92C | 109.5° | 109.5° |
H101 | C10 | H102 | 109.5° | 109.5° |
H101 | C10 | H103 | 109.5° | 109.4° |
H102 | C10 | H103 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O13 | C12 | N14 | C11 | 177.3° | 179.7° |
O13 | C12 | N14 | C15 | 0.5° | 0.0° |
O13 | C12 | C11 | C3 | 48.8° | 0.0° |
O13 | C12 | N14 | H14 | 179.5° | 180.0° |
O13 | C12 | C11 | H111 | 167.6° | 120.0° |
O13 | C12 | C11 | H112 | 69.9° | 120.0° |
C12 | N14 | C15 | H14 | 180.0° | 179.9° |
N14 | C12 | C11 | C3 | 128.7° | 179.7° |
N14 | C12 | C11 | H111 | 9.9° | 60.3° |
N14 | C12 | C11 | H112 | 112.6° | 59.7° |
C12 | N14 | C15 | H151 | 180.0° | 60.0° |
C12 | N14 | C15 | H152 | 60.0° | 60.0° |
C12 | N14 | C15 | H153 | 60.0° | 180.0° |
C11 | C12 | N14 | C15 | 176.7° | 179.7° |
C12 | C11 | C3 | H111 | 118.8° | 120.0° |
C12 | C11 | C3 | H112 | 118.8° | 120.0° |
C12 | C11 | C3 | C4 | 157.9° | 176.4° |
C12 | C11 | C3 | N2 | 78.9° | 66.0° |
C11 | C12 | N14 | H14 | 3.3° | 0.3° |
C12 | C11 | H111 | H112 | 123.6° | 120.0° |
C12 | C11 | C3 | H3 | 40.5° | 55.4° |
N14 | C15 | H151 | H152 | 120.0° | 119.9° |
N14 | C15 | H151 | H153 | 120.0° | 120.0° |
N14 | C15 | H152 | H153 | 120.0° | 120.0° |
C11 | C3 | C4 | N2 | 128.8° | 119.4° |
C11 | C3 | C4 | H3 | 117.3° | 121.1° |
C11 | C3 | N2 | H3 | 119.1° | 121.2° |
C11 | C3 | C4 | O21 | 74.8° | 120.5° |
C11 | C3 | C4 | C5 | 163.4° | 120.6° |
C11 | C3 | N2 | C6 | 172.5° | 144.7° |
C11 | C3 | N2 | C1 | 41.7° | 24.1° |
C3 | C11 | H111 | H112 | 123.6° | 120.0° |
C11 | C3 | C4 | H4 | 47.3° | 1.6° |
C4 | C3 | N2 | H3 | 113.9° | 119.4° |
C3 | C4 | O21 | C5 | 113.4° | 115.7° |
C3 | C4 | O21 | H4 | 121.5° | 122.1° |
C3 | C4 | C5 | H4 | 116.2° | 118.9° |
C3 | C4 | C5 | O20 | 106.9° | 140.3° |
C3 | C4 | C5 | C6 | 11.0° | 22.0° |
C4 | C3 | N2 | C6 | 45.5° | 25.3° |
C4 | C3 | N2 | C1 | 85.2° | 95.2° |
C4 | C3 | C11 | H111 | 39.1° | 56.5° |
C4 | C3 | C11 | H112 | 83.3° | 63.6° |
C3 | C4 | O21 | H21 | 180.0° | 180.0° |
C3 | C4 | C5 | H5 | 130.8° | 96.6° |
N2 | C3 | C4 | O21 | 156.4° | 120.2° |
N2 | C3 | C4 | C5 | 34.6° | 1.2° |
C3 | N2 | C6 | C5 | 36.3° | 39.3° |
C3 | N2 | C6 | C18 | 166.1° | 157.7° |
C3 | N2 | C6 | C1 | 130.4° | 120.6° |
C3 | N2 | C1 | C7 | 55.0° | 152.4° |
N2 | C3 | C11 | H111 | 162.4° | 174.0° |
N2 | C3 | C11 | H112 | 39.9° | 54.0° |
N2 | C3 | C4 | H4 | 81.5° | 117.8° |
C3 | N2 | C6 | H6 | 75.5° | 79.3° |
C3 | N2 | C1 | H11C | 66.6° | 87.6° |
C3 | N2 | C1 | H12C | 176.6° | 32.4° |
O21 | C4 | C5 | H4 | 125.8° | 122.1° |
O21 | C4 | C5 | O20 | 11.1° | 21.4° |
O21 | C4 | C5 | C6 | 129.0° | 96.9° |
O21 | C4 | C3 | H3 | 42.5° | 0.6° |
O21 | C4 | C5 | H5 | 111.2° | 144.5° |
C4 | C5 | O20 | C6 | 117.5° | 113.5° |
C4 | C5 | O20 | H5 | 121.3° | 123.1° |
C4 | C5 | C6 | H5 | 120.0° | 118.5° |
C4 | C5 | C6 | C18 | 145.8° | 155.9° |
C4 | C5 | C6 | N2 | 16.0° | 37.5° |
C5 | C4 | C3 | H3 | 79.3° | 118.4° |
C5 | C4 | O21 | H21 | 66.6° | 64.3° |
C4 | C5 | O20 | H20 | 180.0° | 61.5° |
C4 | C5 | C6 | H6 | 96.1° | 81.2° |
O20 | C5 | C6 | H5 | 122.3° | 123.3° |
O20 | C5 | C6 | C18 | 96.5° | 85.8° |
O20 | C5 | C6 | N2 | 133.7° | 155.8° |
O20 | C5 | C4 | H4 | 136.8° | 100.7° |
O20 | C5 | C6 | H6 | 21.6° | 37.1° |
C5 | C6 | C18 | N2 | 123.2° | 113.8° |
C5 | C6 | C18 | H6 | 118.1° | 123.0° |
C5 | C6 | N2 | H6 | 111.8° | 118.6° |
C5 | C6 | C18 | O19 | 34.3° | 49.9° |
C5 | C6 | N2 | C1 | 94.1° | 81.3° |
C6 | C5 | C4 | H4 | 105.2° | 140.9° |
C6 | C5 | O20 | H20 | 62.5° | 174.9° |
C5 | C6 | C18 | H181 | 154.8° | 169.8° |
C5 | C6 | C18 | H182 | 86.4° | 70.1° |
C18 | C6 | N2 | H6 | 118.4° | 123.0° |
C6 | C18 | O19 | H181 | 120.6° | 119.9° |
C6 | C18 | O19 | H182 | 120.6° | 120.0° |
C18 | C6 | N2 | C1 | 35.7° | 37.1° |
C18 | C6 | C5 | H5 | 25.8° | 37.4° |
C6 | C18 | H181 | H182 | 118.1° | 120.0° |
C6 | C18 | O19 | H19 | 180.0° | 180.0° |
N2 | C6 | C18 | O19 | 88.9° | 63.9° |
C6 | N2 | C1 | C7 | 67.4° | 90.2° |
C6 | N2 | C3 | H3 | 68.4° | 94.1° |
N2 | C6 | C5 | H5 | 104.0° | 81.0° |
N2 | C6 | C18 | H181 | 31.7° | 56.0° |
N2 | C6 | C18 | H182 | 150.5° | 176.1° |
C6 | N2 | C1 | H11C | 171.0° | 29.9° |
C6 | N2 | C1 | H12C | 54.2° | 149.8° |
O19 | C18 | C6 | H6 | 152.4° | 172.9° |
O19 | C18 | H181 | H182 | 118.1° | 120.0° |
N2 | C1 | C7 | H11C | 121.6° | 120.0° |
N2 | C1 | C7 | H12C | 121.6° | 120.0° |
N2 | C1 | C7 | C8 | 173.3° | 177.6° |
C1 | N2 | C3 | H3 | 160.9° | 145.4° |
C1 | N2 | C6 | H6 | 154.1° | 160.1° |
N2 | C1 | H11C | H12C | 114.7° | 120.0° |
N2 | C1 | C7 | H71C | 53.0° | 62.4° |
N2 | C1 | C7 | H72C | 66.3° | 57.6° |
C1 | C7 | C8 | H71C | 120.3° | 120.0° |
C1 | C7 | C8 | H72C | 120.4° | 120.0° |
C1 | C7 | C8 | C9 | 74.0° | 180.0° |
C7 | C1 | H11C | H12C | 114.7° | 120.0° |
C1 | C7 | H71C | H72C | 118.9° | 120.0° |
C1 | C7 | C8 | H81C | 165.3° | 60.0° |
C1 | C7 | C8 | H82C | 46.8° | 60.0° |
C7 | C8 | C9 | H81C | 120.7° | 119.9° |
C7 | C8 | C9 | H82C | 120.8° | 120.0° |
C7 | C8 | C9 | C10 | 66.3° | 180.0° |
C8 | C7 | C1 | H11C | 65.0° | 57.6° |
C8 | C7 | C1 | H12C | 51.7° | 62.4° |
C8 | C7 | H71C | H72C | 119.0° | 120.0° |
C7 | C8 | H81C | H82C | 117.7° | 120.0° |
C7 | C8 | C9 | H91C | 173.0° | 60.0° |
C7 | C8 | C9 | H92C | 54.4° | 60.0° |
C8 | C9 | C10 | H91C | 120.7° | 120.0° |
C8 | C9 | C10 | H92C | 120.7° | 120.0° |
C9 | C8 | C7 | H71C | 46.4° | 60.0° |
C9 | C8 | C7 | H72C | 165.7° | 60.0° |
C9 | C8 | H81C | H82C | 117.7° | 120.0° |
C8 | C9 | H91C | H92C | 117.7° | 120.0° |
C8 | C9 | C10 | H101 | 180.0° | 60.1° |
C8 | C9 | C10 | H102 | 60.0° | 60.0° |
C8 | C9 | C10 | H103 | 60.0° | 180.0° |
C10 | C9 | C8 | H81C | 54.5° | 60.1° |
C10 | C9 | C8 | H82C | 173.0° | 60.0° |
C10 | C9 | H91C | H92C | 117.7° | 120.0° |
C9 | C10 | H101 | H102 | 120.0° | 120.1° |
C9 | C10 | H101 | H103 | 120.0° | 119.9° |
C9 | C10 | H102 | H103 | 120.0° | 120.0° |
H14 | N14 | C15 | H151 | 0.0° | 120.0° |
H14 | N14 | C15 | H152 | 120.0° | 120.0° |
H14 | N14 | C15 | H153 | 120.0° | 0.0° |
H111 | C11 | C3 | H3 | 78.3° | 64.6° |
H112 | C11 | C3 | H3 | 159.2° | 175.3° |
H151 | C15 | H152 | H153 | 120.0° | 120.0° |
H3 | C3 | C4 | H4 | 164.6° | 122.7° |
H4 | C4 | O21 | H21 | 58.5° | 58.0° |
H4 | C4 | C5 | H5 | 14.6° | 22.4° |
H5 | C5 | O20 | H20 | 58.7° | 61.7° |
H5 | C5 | C6 | H6 | 143.8° | 160.4° |
H6 | C6 | C18 | H181 | 87.1° | 67.1° |
H6 | C6 | C18 | H182 | 31.7° | 52.9° |
H181 | C18 | O19 | H19 | 59.4° | 60.1° |
H182 | C18 | O19 | H19 | 59.4° | 60.0° |
H11C | C1 | C7 | H71C | 174.6° | 177.6° |
H11C | C1 | C7 | H72C | 55.4° | 62.4° |
H12C | C1 | C7 | H71C | 68.6° | 57.6° |
H12C | C1 | C7 | H72C | 172.1° | 177.6° |
H71C | C7 | C8 | H81C | 74.4° | 180.0° |
H71C | C7 | C8 | H82C | 167.1° | 60.0° |
H72C | C7 | C8 | H81C | 44.9° | 60.0° |
H72C | C7 | C8 | H82C | 73.6° | 180.0° |
H81C | C8 | C9 | H91C | 66.3° | 179.9° |
H81C | C8 | C9 | H92C | 175.2° | 59.9° |
H82C | C8 | C9 | H91C | 52.2° | 60.0° |
H82C | C8 | C9 | H92C | 66.3° | 180.0° |
H91C | C9 | C10 | H101 | 59.3° | 180.0° |
H91C | C9 | C10 | H102 | 179.3° | 60.0° |
H91C | C9 | C10 | H103 | 60.7° | 60.0° |
H92C | C9 | C10 | H101 | 59.3° | 59.9° |
H92C | C9 | C10 | H102 | 60.8° | 180.0° |
H92C | C9 | C10 | H103 | 179.3° | 60.0° |
H101 | C10 | H102 | H103 | 120.0° | 120.0° |