DCW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.40Å | |
| N1 | C2 | sing | 1.47Å | 1.43Å | |
| O1 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | N2 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | C7 | sing | 1.53Å | 1.53Å | |
| N2 | C8 | sing | 1.47Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C8 | C13 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 121.9° | 120.1° |
| N1 | C1 | O1 | 119.7° | 120.0° |
| N1 | C1 | N2 | 115.4° | 120.0° |
| C1 | N1 | H1 | 119.1° | 120.0° |
| N1 | C2 | C3 | 113.6° | 109.5° |
| N1 | C2 | C7 | 108.0° | 109.5° |
| C2 | N1 | H1 | 119.1° | 119.9° |
| N1 | C2 | H2 | 109.4° | 109.5° |
| O1 | C1 | N2 | 121.2° | 120.0° |
| C1 | N2 | C8 | 130.1° | 120.0° |
| C1 | N2 | HA | 114.9° | 120.0° |
| C3 | C2 | C7 | 109.1° | 109.5° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | H31C | 108.4° | 109.5° |
| C2 | C3 | H32C | 108.4° | 109.5° |
| C2 | C7 | C6 | 110.6° | 109.5° |
| C7 | C2 | H2 | 108.0° | 109.4° |
| C2 | C7 | H71C | 109.2° | 109.5° |
| C2 | C7 | H72C | 109.2° | 109.5° |
| N2 | C8 | C9 | 112.8° | 109.4° |
| N2 | C8 | C13 | 110.5° | 109.5° |
| C8 | N2 | HA | 114.9° | 120.0° |
| N2 | C8 | H8 | 108.5° | 109.5° |
| C3 | C4 | C5 | 112.9° | 109.5° |
| C4 | C3 | H31C | 108.4° | 109.4° |
| C4 | C3 | H32C | 108.4° | 109.5° |
| C3 | C4 | H41C | 108.6° | 109.5° |
| C3 | C4 | H42C | 108.6° | 109.4° |
| C7 | C6 | C5 | 113.9° | 109.5° |
| C6 | C7 | H71C | 109.2° | 109.5° |
| C6 | C7 | H72C | 109.2° | 109.5° |
| C7 | C6 | H61C | 108.3° | 109.5° |
| C7 | C6 | H62C | 108.3° | 109.5° |
| C4 | C5 | C6 | 112.8° | 109.5° |
| C5 | C4 | H41C | 108.6° | 109.4° |
| C5 | C4 | H42C | 108.6° | 109.5° |
| C4 | C5 | H51C | 108.6° | 109.5° |
| C4 | C5 | H52C | 108.6° | 109.4° |
| C5 | C6 | H61C | 108.3° | 109.4° |
| C5 | C6 | H62C | 108.3° | 109.5° |
| C6 | C5 | H51C | 108.6° | 109.5° |
| C6 | C5 | H52C | 108.6° | 109.5° |
| C9 | C8 | C13 | 109.7° | 109.5° |
| C8 | C9 | C10 | 114.6° | 109.5° |
| C9 | C8 | H8 | 107.7° | 109.5° |
| C8 | C9 | H91C | 108.2° | 109.5° |
| C8 | C9 | H92C | 108.2° | 109.5° |
| C8 | C13 | C12 | 113.2° | 109.5° |
| C13 | C8 | H8 | 107.4° | 109.5° |
| C8 | C13 | H131 | 108.5° | 109.5° |
| C8 | C13 | H132 | 108.5° | 109.5° |
| C9 | C10 | C11 | 113.3° | 109.4° |
| C10 | C9 | H91C | 108.2° | 109.4° |
| C10 | C9 | H92C | 108.2° | 109.5° |
| C9 | C10 | H101 | 108.5° | 109.5° |
| C9 | C10 | H102 | 108.5° | 109.4° |
| C13 | C12 | C11 | 112.6° | 109.5° |
| C12 | C13 | H131 | 108.5° | 109.5° |
| C12 | C13 | H132 | 108.5° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.5° |
| C13 | C12 | H122 | 108.7° | 109.5° |
| C10 | C11 | C12 | 111.9° | 109.5° |
| C11 | C10 | H101 | 108.5° | 109.5° |
| C11 | C10 | H102 | 108.5° | 109.5° |
| C10 | C11 | H111 | 108.9° | 109.4° |
| C10 | C11 | H112 | 108.8° | 109.5° |
| C11 | C12 | H121 | 108.7° | 109.4° |
| C11 | C12 | H122 | 108.7° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C11 | H112 | 108.9° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.4° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| N1 | C1 | O1 | N2 | 157.2° | 180.0° |
| C1 | N1 | C2 | C3 | 13.3° | 155.0° |
| C1 | N1 | C2 | C7 | 107.9° | 85.0° |
| N1 | C1 | N2 | C8 | 159.3° | 180.0° |
| C1 | N1 | C2 | H2 | 134.8° | 34.9° |
| N1 | C1 | N2 | HA | 20.7° | 0.0° |
| C2 | N1 | C1 | O1 | 95.9° | 0.0° |
| C2 | N1 | C1 | N2 | 105.6° | 180.0° |
| N1 | C2 | C3 | C7 | 120.5° | 120.0° |
| N1 | C2 | C3 | H2 | 121.9° | 120.0° |
| N1 | C2 | C7 | H2 | 118.2° | 119.9° |
| N1 | C2 | C3 | C4 | 178.2° | 180.0° |
| N1 | C2 | C7 | C6 | 179.0° | 180.0° |
| N1 | C2 | C3 | H31C | 61.2° | 60.0° |
| N1 | C2 | C3 | H32C | 57.5° | 60.0° |
| N1 | C2 | C7 | H71C | 60.9° | 60.0° |
| N1 | C2 | C7 | H72C | 58.8° | 60.0° |
| O1 | C1 | N2 | C8 | 1.2° | 0.0° |
| O1 | C1 | N1 | H1 | 84.1° | 179.7° |
| O1 | C1 | N2 | HA | 178.8° | 180.0° |
| C1 | N2 | C8 | HA | 180.0° | 180.0° |
| C1 | N2 | C8 | C9 | 143.2° | 155.0° |
| C1 | N2 | C8 | C13 | 93.5° | 85.0° |
| N2 | C1 | N1 | H1 | 74.4° | 0.3° |
| C1 | N2 | C8 | H8 | 24.0° | 35.0° |
| C3 | C2 | C7 | H2 | 117.9° | 120.0° |
| C2 | C3 | C4 | H31C | 120.6° | 120.0° |
| C2 | C3 | C4 | H32C | 120.6° | 120.0° |
| C3 | C2 | C7 | C6 | 57.1° | 60.0° |
| C2 | C3 | C4 | C5 | 52.8° | 60.0° |
| C3 | C2 | N1 | H1 | 166.7° | 24.7° |
| C2 | C3 | H31C | H32C | 118.1° | 120.0° |
| C3 | C2 | C7 | H71C | 63.1° | 60.0° |
| C3 | C2 | C7 | H72C | 177.3° | 180.0° |
| C2 | C3 | C4 | H41C | 67.8° | 60.0° |
| C2 | C3 | C4 | H42C | 173.3° | 180.0° |
| C7 | C2 | C3 | C4 | 57.6° | 60.0° |
| C2 | C7 | C6 | H71C | 120.2° | 120.0° |
| C2 | C7 | C6 | H72C | 120.2° | 120.0° |
| C2 | C7 | C6 | C5 | 53.1° | 60.0° |
| C7 | C2 | N1 | H1 | 72.1° | 95.3° |
| C7 | C2 | C3 | H31C | 178.2° | 180.0° |
| C7 | C2 | C3 | H32C | 63.0° | 60.0° |
| C2 | C7 | H71C | H72C | 119.5° | 120.0° |
| C2 | C7 | C6 | H61C | 173.8° | 180.0° |
| C2 | C7 | C6 | H62C | 67.5° | 60.0° |
| N2 | C8 | C9 | C13 | 123.7° | 120.0° |
| N2 | C8 | C9 | H8 | 119.7° | 120.0° |
| N2 | C8 | C13 | H8 | 118.2° | 120.0° |
| N2 | C8 | C9 | C10 | 175.4° | 180.0° |
| N2 | C8 | C13 | C12 | 177.1° | 180.0° |
| N2 | C8 | C9 | H91C | 63.8° | 60.0° |
| N2 | C8 | C9 | H92C | 54.7° | 60.0° |
| N2 | C8 | C13 | H131 | 56.6° | 60.0° |
| N2 | C8 | C13 | H132 | 62.3° | 60.0° |
| C3 | C4 | C5 | H41C | 120.5° | 120.0° |
| C3 | C4 | C5 | H42C | 120.5° | 120.0° |
| C3 | C4 | C5 | C6 | 45.8° | 60.0° |
| C4 | C3 | C2 | H2 | 59.9° | 60.0° |
| C4 | C3 | H31C | H32C | 118.1° | 120.0° |
| C3 | C4 | H41C | H42C | 118.4° | 120.0° |
| C3 | C4 | C5 | H51C | 166.2° | 180.0° |
| C3 | C4 | C5 | H52C | 74.7° | 60.0° |
| C7 | C6 | C5 | C4 | 47.5° | 60.0° |
| C7 | C6 | C5 | H61C | 120.6° | 120.0° |
| C7 | C6 | C5 | H62C | 120.6° | 120.0° |
| C6 | C7 | C2 | H2 | 60.8° | 60.0° |
| C6 | C7 | H71C | H72C | 119.5° | 120.0° |
| C7 | C6 | H61C | H62C | 118.0° | 120.0° |
| C7 | C6 | C5 | H51C | 168.0° | 180.0° |
| C7 | C6 | C5 | H52C | 73.0° | 60.0° |
| C4 | C5 | C6 | H51C | 120.5° | 120.0° |
| C4 | C5 | C6 | H52C | 120.5° | 120.0° |
| C5 | C4 | C3 | H31C | 173.4° | 180.0° |
| C5 | C4 | C3 | H32C | 67.9° | 60.0° |
| C5 | C4 | H41C | H42C | 118.4° | 120.0° |
| C4 | C5 | C6 | H61C | 168.1° | 180.0° |
| C4 | C5 | C6 | H62C | 73.1° | 60.0° |
| C4 | C5 | H51C | H52C | 118.5° | 120.0° |
| C5 | C6 | C7 | H71C | 67.0° | 60.0° |
| C5 | C6 | C7 | H72C | 173.3° | 180.0° |
| C6 | C5 | C4 | H41C | 74.8° | 60.0° |
| C6 | C5 | C4 | H42C | 166.3° | 179.9° |
| C5 | C6 | H61C | H62C | 118.0° | 120.0° |
| C6 | C5 | H51C | H52C | 118.5° | 120.0° |
| C9 | C8 | C13 | H8 | 116.8° | 120.0° |
| C8 | C9 | C10 | H91C | 120.8° | 120.0° |
| C8 | C9 | C10 | H92C | 120.8° | 120.0° |
| C9 | C8 | C13 | C12 | 52.2° | 60.0° |
| C8 | C9 | C10 | C11 | 51.9° | 60.0° |
| C9 | C8 | N2 | HA | 36.8° | 25.0° |
| C8 | C9 | H91C | H92C | 117.7° | 120.0° |
| C9 | C8 | C13 | H131 | 68.4° | 60.0° |
| C9 | C8 | C13 | H132 | 172.8° | 180.0° |
| C8 | C9 | C10 | H101 | 68.7° | 60.0° |
| C8 | C9 | C10 | H102 | 172.5° | 180.0° |
| C13 | C8 | C9 | C10 | 51.8° | 60.0° |
| C8 | C13 | C12 | H131 | 120.6° | 120.0° |
| C8 | C13 | C12 | H132 | 120.6° | 120.0° |
| C8 | C13 | C12 | C11 | 52.9° | 60.0° |
| C13 | C8 | N2 | HA | 86.4° | 95.0° |
| C13 | C8 | C9 | H91C | 172.5° | 180.0° |
| C13 | C8 | C9 | H92C | 69.0° | 60.0° |
| C8 | C13 | H131 | H132 | 118.3° | 120.0° |
| C8 | C13 | C12 | H121 | 173.4° | 180.0° |
| C8 | C13 | C12 | H122 | 67.5° | 60.0° |
| C9 | C10 | C11 | H101 | 120.6° | 120.0° |
| C9 | C10 | C11 | H102 | 120.6° | 120.0° |
| C9 | C10 | C11 | C12 | 49.8° | 60.0° |
| C10 | C9 | C8 | H8 | 64.9° | 60.0° |
| C10 | C9 | H91C | H92C | 117.7° | 120.0° |
| C9 | C10 | H101 | H102 | 118.3° | 120.0° |
| C9 | C10 | C11 | H111 | 170.1° | 180.0° |
| C9 | C10 | C11 | H112 | 70.6° | 60.0° |
| C13 | C12 | C11 | C10 | 50.6° | 60.0° |
| C13 | C12 | C11 | H121 | 120.5° | 120.0° |
| C13 | C12 | C11 | H122 | 120.5° | 120.0° |
| C12 | C13 | C8 | H8 | 64.6° | 60.0° |
| C12 | C13 | H131 | H132 | 118.3° | 120.0° |
| C13 | C12 | H121 | H122 | 118.6° | 120.0° |
| C13 | C12 | C11 | H111 | 170.9° | 180.0° |
| C13 | C12 | C11 | H112 | 69.8° | 60.0° |
| C10 | C11 | C12 | H111 | 120.4° | 120.0° |
| C10 | C11 | C12 | H112 | 120.3° | 120.0° |
| C11 | C10 | C9 | H91C | 172.7° | 180.0° |
| C11 | C10 | C9 | H92C | 68.8° | 60.0° |
| C11 | C10 | H101 | H102 | 118.2° | 120.1° |
| C10 | C11 | C12 | H121 | 171.0° | 180.0° |
| C10 | C11 | C12 | H122 | 69.9° | 60.0° |
| C10 | C11 | H111 | H112 | 118.9° | 120.0° |
| C11 | C12 | C13 | H131 | 67.6° | 59.9° |
| C11 | C12 | C13 | H132 | 173.5° | 180.0° |
| C12 | C11 | C10 | H101 | 70.8° | 60.0° |
| C12 | C11 | C10 | H102 | 170.3° | 180.0° |
| C11 | C12 | H121 | H122 | 118.6° | 120.0° |
| C12 | C11 | H111 | H112 | 118.9° | 120.1° |
| H1 | N1 | C2 | H2 | 45.2° | 144.8° |
| H2 | C2 | C3 | H31C | 60.7° | 60.0° |
| H2 | C2 | C3 | H32C | 179.4° | 180.0° |
| H2 | C2 | C7 | H71C | 179.0° | 180.0° |
| H2 | C2 | C7 | H72C | 59.3° | 60.0° |
| HA | N2 | C8 | H8 | 156.0° | 145.0° |
| H31C | C3 | C4 | H41C | 52.8° | 60.0° |
| H31C | C3 | C4 | H42C | 66.1° | 60.0° |
| H32C | C3 | C4 | H41C | 171.6° | 180.0° |
| H32C | C3 | C4 | H42C | 52.6° | 60.0° |
| H71C | C7 | C6 | H61C | 53.6° | 60.0° |
| H71C | C7 | C6 | H62C | 172.3° | 180.0° |
| H72C | C7 | C6 | H61C | 66.0° | 60.0° |
| H72C | C7 | C6 | H62C | 52.7° | 59.9° |
| H8 | C8 | C9 | H91C | 55.9° | 60.0° |
| H8 | C8 | C9 | H92C | 174.4° | 180.0° |
| H8 | C8 | C13 | H131 | 174.8° | NaN° |
| H8 | C8 | C13 | H132 | 55.9° | 60.0° |
| H41C | C4 | C5 | H51C | 45.7° | 60.0° |
| H41C | C4 | C5 | H52C | 164.7° | 180.0° |
| H42C | C4 | C5 | H51C | 73.2° | 60.0° |
| H42C | C4 | C5 | H52C | 45.8° | 59.9° |
| H61C | C6 | C5 | H51C | 71.4° | 60.0° |
| H61C | C6 | C5 | H52C | 47.7° | 60.1° |
| H62C | C6 | C5 | H51C | 47.4° | 60.0° |
| H62C | C6 | C5 | H52C | 166.4° | 180.0° |
| H91C | C9 | C10 | H101 | 52.1° | 60.0° |
| H91C | C9 | C10 | H102 | 66.8° | 60.0° |
| H92C | C9 | C10 | H101 | 170.6° | 180.0° |
| H92C | C9 | C10 | H102 | 51.7° | 60.0° |
| H131 | C13 | C12 | H121 | 52.8° | 60.0° |
| H131 | C13 | C12 | H122 | 171.9° | 180.0° |
| H132 | C13 | C12 | H121 | 66.0° | 60.0° |
| H132 | C13 | C12 | H122 | 53.0° | 60.0° |
| H101 | C10 | C11 | H111 | 49.5° | 60.0° |
| H101 | C10 | C11 | H112 | 168.8° | 180.0° |
| H102 | C10 | C11 | H111 | 69.3° | 60.0° |
| H102 | C10 | C11 | H112 | 50.0° | 59.9° |
| H121 | C12 | C11 | H111 | 68.6° | 60.0° |
| H121 | C12 | C11 | H112 | 50.7° | 60.0° |
| H122 | C12 | C11 | H111 | 50.5° | 60.0° |
| H122 | C12 | C11 | H112 | 169.8° | 180.0° |
