RQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C19 | doub | 1.21Å | 1.23Å | |
| C19 | O20 | sing | 1.34Å | 1.24Å | |
| C19 | C17 | sing | 1.51Å | 1.61Å | |
| O13 | C12 | doub | 1.21Å | 1.23Å | |
| C18 | C17 | sing | 1.55Å | 1.50Å | |
| C18 | N14 | sing | 1.47Å | 1.49Å | |
| C17 | C16 | sing | 1.55Å | 1.33Å | |
| C12 | N14 | sing | 1.35Å | 1.33Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N14 | C15 | sing | 1.47Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.51Å | 1.59Å | |
| C16 | C15 | sing | 1.54Å | 1.52Å | |
| N08 | C09 | sing | 1.36Å | 1.40Å | |
| N08 | C06 | sing | 1.35Å | 1.46Å | |
| C09 | N22 | doub | 1.30Å | 1.30Å | |
| O07 | C06 | doub | 1.22Å | 1.24Å | |
| C06 | C05 | sing | 1.46Å | 1.45Å | |
| N22 | C23 | sing | 1.34Å | 1.40Å | |
| C05 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.45Å | Aromatic |
| C23 | N02 | sing | 1.36Å | 1.42Å | Aromatic |
| C04 | N03 | doub | 1.31Å | 1.36Å | Aromatic |
| N02 | C01 | sing | 1.46Å | 1.49Å | |
| N02 | N03 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| O20 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C19 | O20 | 126.9° | 120.0° |
| O21 | C19 | C17 | 111.1° | 120.0° |
| O20 | C19 | C17 | 122.0° | 120.0° |
| C19 | O20 | H3 | 109.5° | 117.0° |
| C19 | C17 | C18 | 118.6° | 111.0° |
| C19 | C17 | C16 | 125.0° | 111.0° |
| C19 | C17 | H2 | 96.2° | 110.9° |
| O13 | C12 | N14 | 122.3° | 120.0° |
| O13 | C12 | C11 | 113.5° | 120.0° |
| C17 | C18 | N14 | 105.7° | 104.9° |
| C18 | C17 | C16 | 112.3° | 101.6° |
| C17 | C18 | H182 | 110.4° | 110.4° |
| C17 | C18 | H181 | 110.4° | 110.4° |
| C18 | C17 | H2 | 96.6° | 111.0° |
| C18 | N14 | C12 | 125.4° | 125.7° |
| C18 | N14 | C15 | 106.4° | 108.7° |
| N14 | C18 | H182 | 110.4° | 110.3° |
| N14 | C18 | H181 | 110.4° | 110.3° |
| C17 | C16 | C15 | 109.5° | 102.9° |
| C17 | C16 | H161 | 109.5° | 110.7° |
| C17 | C16 | H1 | 109.5° | 110.8° |
| C16 | C17 | H2 | 97.4° | 111.0° |
| N14 | C12 | C11 | 124.1° | 120.0° |
| C12 | N14 | C15 | 128.1° | 125.7° |
| C12 | C11 | C10 | 117.6° | 109.5° |
| C12 | C11 | H111 | 107.4° | 109.5° |
| C12 | C11 | H112 | 107.4° | 109.5° |
| N14 | C15 | C16 | 105.1° | 107.3° |
| N14 | C15 | H152 | 110.6° | 109.8° |
| N14 | C15 | H151 | 110.6° | 110.0° |
| C11 | C10 | C09 | 109.5° | 109.5° |
| C10 | C11 | H111 | 107.4° | 109.5° |
| C10 | C11 | H112 | 107.4° | 109.4° |
| C11 | C10 | H102 | 109.5° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.4° |
| C10 | C09 | N08 | 114.5° | 118.5° |
| C10 | C09 | N22 | 120.3° | 118.4° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H101 | 109.5° | 109.4° |
| C15 | C16 | H161 | 109.4° | 110.8° |
| C15 | C16 | H1 | 109.5° | 110.7° |
| C16 | C15 | H152 | 110.5° | 109.9° |
| C16 | C15 | H151 | 110.6° | 109.9° |
| C09 | N08 | C06 | 117.1° | 120.3° |
| N08 | C09 | N22 | 125.1° | 123.1° |
| C09 | N08 | H081 | 121.4° | 119.9° |
| N08 | C06 | O07 | 116.8° | 121.3° |
| N08 | C06 | C05 | 117.8° | 117.5° |
| C06 | N08 | H081 | 121.4° | 119.8° |
| C09 | N22 | C23 | 120.2° | 121.8° |
| O07 | C06 | C05 | 125.4° | 121.2° |
| C06 | C05 | C23 | 118.5° | 118.1° |
| C06 | C05 | C04 | 136.0° | 134.6° |
| N22 | C23 | C05 | 121.2° | 119.2° |
| N22 | C23 | N02 | 132.3° | 134.2° |
| C23 | C05 | C04 | 105.5° | 107.2° |
| C05 | C23 | N02 | 106.5° | 106.6° |
| C05 | C04 | N03 | 111.0° | 108.3° |
| C05 | C04 | H041 | 124.5° | 125.8° |
| C23 | N02 | C01 | 128.2° | 125.9° |
| C23 | N02 | N03 | 110.8° | 108.3° |
| C04 | N03 | N02 | 106.2° | 109.5° |
| N03 | C04 | H041 | 124.5° | 125.9° |
| C01 | N02 | N03 | 120.9° | 125.8° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.4° | 110.4° |
| H161 | C16 | H1 | 109.4° | 110.7° |
| H152 | C15 | H151 | 109.5° | 109.9° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C19 | O20 | C17 | 178.3° | 179.9° |
| O21 | C19 | C17 | C18 | 3.8° | 0.0° |
| O21 | C19 | C17 | C16 | 159.2° | 112.2° |
| O21 | C19 | C17 | H2 | 97.2° | 123.9° |
| O21 | C19 | O20 | H3 | 0.0° | 0.0° |
| O20 | C19 | C17 | C18 | 177.7° | 180.0° |
| O20 | C19 | C17 | C16 | 22.3° | 67.9° |
| O20 | C19 | C17 | H2 | 81.3° | 56.0° |
| C19 | C17 | C18 | C16 | 158.4° | 118.0° |
| C19 | C17 | C18 | H2 | 100.8° | 123.9° |
| C19 | C17 | C18 | N14 | 163.8° | 155.0° |
| C19 | C17 | C16 | H2 | 102.9° | 123.8° |
| C19 | C17 | C16 | C15 | 166.5° | 153.6° |
| C19 | C17 | C18 | H182 | 76.8° | 86.1° |
| C19 | C17 | C18 | H181 | 44.3° | 36.2° |
| C19 | C17 | C16 | H161 | 46.5° | 35.2° |
| C19 | C17 | C16 | H1 | 73.5° | 88.0° |
| C17 | C19 | O20 | H3 | 178.3° | 179.9° |
| O13 | C12 | N14 | C18 | 1.5° | 0.1° |
| O13 | C12 | N14 | C11 | 178.9° | 180.0° |
| O13 | C12 | N14 | C15 | 179.5° | 179.9° |
| O13 | C12 | C11 | C10 | 3.0° | 0.0° |
| O13 | C12 | C11 | H111 | 118.2° | 120.0° |
| O13 | C12 | C11 | H112 | 124.2° | 120.0° |
| C17 | C18 | N14 | H182 | 119.4° | 118.9° |
| C17 | C18 | N14 | H181 | 119.4° | 118.8° |
| C18 | C17 | C16 | H2 | 100.3° | 118.1° |
| C17 | C18 | N14 | C12 | 177.2° | 155.8° |
| C17 | C18 | N14 | C15 | 1.2° | 24.1° |
| C18 | C17 | C16 | C15 | 9.7° | 35.5° |
| C17 | C18 | H182 | H181 | 121.7° | 122.3° |
| C18 | C17 | C16 | H161 | 110.3° | 82.9° |
| C18 | C17 | C16 | H1 | 129.8° | 153.9° |
| N14 | C18 | C17 | C16 | 5.4° | 37.0° |
| C18 | N14 | C12 | C15 | 178.0° | 179.8° |
| C18 | N14 | C12 | C11 | 179.7° | 180.0° |
| C18 | N14 | C15 | C16 | 6.4° | 1.0° |
| N14 | C18 | H182 | H181 | 121.8° | 122.2° |
| N14 | C18 | C17 | H2 | 95.5° | 81.1° |
| C18 | N14 | C15 | H152 | 112.9° | 118.4° |
| C18 | N14 | C15 | H151 | 125.7° | 120.5° |
| C17 | C16 | C15 | N14 | 10.0° | 22.3° |
| C17 | C16 | C15 | H161 | 120.0° | 118.3° |
| C17 | C16 | C15 | H1 | 120.0° | 118.5° |
| C16 | C17 | C18 | H182 | 124.8° | 155.9° |
| C16 | C17 | C18 | H181 | 114.1° | 81.8° |
| C17 | C16 | H161 | H1 | 120.0° | 123.3° |
| C17 | C16 | C15 | H152 | 109.3° | 141.6° |
| C17 | C16 | C15 | H151 | 129.3° | 97.4° |
| N14 | C12 | C11 | C10 | 176.0° | 180.0° |
| C12 | N14 | C15 | C16 | 171.9° | 178.9° |
| C12 | N14 | C18 | H182 | 63.4° | 36.9° |
| C12 | N14 | C18 | H181 | 57.7° | 85.4° |
| C12 | N14 | C15 | H152 | 68.8° | 61.7° |
| C12 | N14 | C15 | H151 | 52.6° | 59.3° |
| N14 | C12 | C11 | H111 | 62.9° | 60.0° |
| N14 | C12 | C11 | H112 | 54.8° | 60.1° |
| C11 | C12 | N14 | C15 | 1.6° | 0.1° |
| C12 | C11 | C10 | H111 | 121.2° | 120.1° |
| C12 | C11 | C10 | H112 | 121.2° | 120.0° |
| C12 | C11 | C10 | C09 | 160.3° | 180.0° |
| C12 | C11 | H111 | H112 | 116.3° | 120.0° |
| C12 | C11 | C10 | H102 | 79.7° | 60.0° |
| C12 | C11 | C10 | H101 | 40.3° | 60.0° |
| N14 | C15 | C16 | H152 | 119.3° | 119.3° |
| N14 | C15 | C16 | H151 | 119.3° | 119.6° |
| C15 | N14 | C18 | H182 | 118.2° | 143.0° |
| C15 | N14 | C18 | H181 | 120.6° | 94.8° |
| N14 | C15 | C16 | H161 | 110.0° | 96.1° |
| N14 | C15 | C16 | H1 | 130.0° | 140.7° |
| N14 | C15 | H152 | H151 | 122.0° | 121.1° |
| C11 | C10 | C09 | H102 | 120.0° | 120.1° |
| C11 | C10 | C09 | H101 | 120.0° | 120.0° |
| C11 | C10 | C09 | N08 | 87.6° | 180.0° |
| C11 | C10 | C09 | N22 | 88.8° | 0.0° |
| C10 | C11 | H111 | H112 | 116.3° | 120.0° |
| C11 | C10 | H102 | H101 | 120.0° | 120.0° |
| C10 | C09 | N08 | N22 | 176.2° | 180.0° |
| C10 | C09 | N08 | C06 | 178.9° | 180.0° |
| C10 | C09 | N22 | C23 | 178.6° | 180.0° |
| C09 | C10 | C11 | H111 | 39.1° | 59.9° |
| C09 | C10 | C11 | H112 | 78.5° | 60.0° |
| C09 | C10 | H102 | H101 | 120.0° | 120.0° |
| C10 | C09 | N08 | H081 | 1.1° | 0.1° |
| C15 | C16 | H161 | H1 | 120.0° | 123.2° |
| C15 | C16 | C17 | H2 | 90.6° | 82.6° |
| C16 | C15 | H152 | H151 | 122.0° | 121.1° |
| C09 | N08 | C06 | H081 | 180.0° | 179.9° |
| C09 | N08 | C06 | O07 | 178.9° | 180.0° |
| C09 | N08 | C06 | C05 | 1.3° | 0.0° |
| N08 | C09 | N22 | C23 | 2.7° | 0.0° |
| N08 | C09 | C10 | H102 | 152.4° | 60.0° |
| N08 | C09 | C10 | H101 | 32.4° | 60.0° |
| C06 | N08 | C09 | N22 | 2.8° | 0.0° |
| N08 | C06 | O07 | C05 | 179.7° | 180.0° |
| N08 | C06 | C05 | C23 | 0.1° | 0.0° |
| N08 | C06 | C05 | C04 | 179.6° | 180.0° |
| C09 | N22 | C23 | C05 | 1.1° | 0.0° |
| C09 | N22 | C23 | N02 | 178.8° | 179.9° |
| N22 | C09 | C10 | H102 | 31.2° | 120.0° |
| N22 | C09 | C10 | H101 | 151.2° | 120.0° |
| N22 | C09 | N08 | H081 | 177.2° | 179.9° |
| O07 | C06 | C05 | C23 | 179.8° | 180.0° |
| O07 | C06 | C05 | C04 | 0.1° | 0.1° |
| O07 | C06 | N08 | H081 | 1.1° | 0.1° |
| C06 | C05 | C23 | N22 | 0.1° | 0.0° |
| C06 | C05 | C23 | C04 | 179.8° | 180.0° |
| C06 | C05 | C23 | N02 | 179.9° | 180.0° |
| C06 | C05 | C04 | N03 | 180.0° | 180.0° |
| C06 | C05 | C04 | H041 | 0.0° | 0.4° |
| C05 | C06 | N08 | H081 | 178.6° | 180.0° |
| N22 | C23 | C05 | N02 | 179.9° | 179.9° |
| N22 | C23 | C05 | C04 | 179.9° | 180.0° |
| N22 | C23 | N02 | C01 | 0.2° | 0.1° |
| N22 | C23 | N02 | N03 | 180.0° | 180.0° |
| C23 | C05 | C04 | N03 | 0.2° | 0.0° |
| C05 | C23 | N02 | C01 | 179.8° | 180.0° |
| C05 | C23 | N02 | N03 | 0.0° | 0.0° |
| C23 | C05 | C04 | H041 | 179.7° | 179.7° |
| C04 | C05 | C23 | N02 | 0.2° | 0.0° |
| C05 | C04 | N03 | H041 | 180.0° | 179.7° |
| C05 | C04 | N03 | N02 | 0.2° | 0.0° |
| C23 | N02 | N03 | C04 | 0.1° | 0.1° |
| C23 | N02 | C01 | N03 | 179.8° | 180.0° |
| C23 | N02 | C01 | H011 | 179.8° | 90.0° |
| C23 | N02 | C01 | H012 | 60.2° | 150.0° |
| C23 | N02 | C01 | H013 | 59.8° | 30.0° |
| C04 | N03 | N02 | C01 | 179.9° | 180.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N03 | N02 | C01 | H011 | 0.0° | 90.0° |
| N03 | N02 | C01 | H012 | 120.0° | 30.1° |
| N03 | N02 | C01 | H013 | 120.0° | 150.0° |
| N02 | N03 | C04 | H041 | 179.7° | 179.7° |
| H182 | C18 | C17 | H2 | 24.0° | 37.8° |
| H181 | C18 | C17 | H2 | 145.1° | 160.1° |
| H161 | C16 | C17 | H2 | 149.4° | 159.0° |
| H161 | C16 | C15 | H152 | 130.7° | 23.3° |
| H161 | C16 | C15 | H151 | 9.3° | 144.3° |
| H1 | C16 | C17 | H2 | 29.5° | 35.8° |
| H1 | C16 | C15 | H152 | 10.7° | 99.9° |
| H1 | C16 | C15 | H151 | 110.7° | 21.1° |
| H111 | C11 | C10 | H102 | 159.1° | 180.0° |
| H111 | C11 | C10 | H101 | 80.9° | 60.0° |
| H112 | C11 | C10 | H102 | 41.5° | 60.0° |
| H112 | C11 | C10 | H101 | 161.5° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
