6XV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.54Å | 1.50Å | |
| C24 | N25 | sing | 1.47Å | 1.47Å | |
| C23 | N22 | sing | 1.47Å | 1.45Å | |
| N22 | C21 | sing | 1.36Å | 1.33Å | |
| N25 | C21 | sing | 1.36Å | 1.35Å | |
| C21 | N20 | doub | 1.32Å | 1.28Å | |
| N20 | C19 | sing | 1.36Å | 1.43Å | |
| C18 | C19 | doub | 1.40Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C19 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.36Å | 1.42Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.22Å | |
| C16 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C02 | sing | 1.47Å | 1.56Å | |
| C02 | N03 | sing | 1.35Å | 1.27Å | |
| C05 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| N03 | C04 | sing | 1.40Å | 1.45Å | |
| C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C15 | doub | 1.39Å | 1.34Å | Aromatic |
| C07 | N08 | sing | 1.37Å | 1.39Å | |
| C07 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| N08 | C09 | doub | 1.31Å | 1.29Å | |
| C09 | N13 | sing | 1.37Å | 1.37Å | |
| C09 | N10 | sing | 1.37Å | 1.36Å | |
| N13 | C12 | sing | 1.47Å | 1.44Å | |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| C12 | C11 | sing | 1.54Å | 1.53Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C27 | H5 | sing | 1.08Å | 1.08Å | |
| N03 | H6 | sing | 0.97Å | 1.00Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| N25 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | N25 | 103.1° | 104.5° |
| C24 | C23 | N22 | 102.9° | 104.4° |
| C24 | C23 | H17 | 111.1° | 110.5° |
| C24 | C23 | H18 | 111.1° | 110.5° |
| C23 | C24 | H19 | 111.0° | 110.4° |
| C23 | C24 | H20 | 111.0° | 110.5° |
| C24 | N25 | C21 | 110.2° | 109.1° |
| N25 | C24 | H19 | 111.0° | 110.6° |
| N25 | C24 | H20 | 111.0° | 110.3° |
| C24 | N25 | H21 | 124.9° | 125.5° |
| C23 | N22 | C21 | 112.5° | 109.1° |
| C23 | N22 | H16 | 123.8° | 125.5° |
| N22 | C23 | H17 | 111.0° | 110.4° |
| N22 | C23 | H18 | 111.1° | 110.4° |
| N22 | C21 | N25 | 108.9° | 112.9° |
| N22 | C21 | N20 | 131.3° | 123.5° |
| C21 | N22 | H16 | 123.8° | 125.4° |
| N25 | C21 | N20 | 119.8° | 123.5° |
| C21 | N25 | H21 | 124.9° | 125.5° |
| C21 | N20 | C19 | 126.3° | 120.0° |
| N20 | C19 | C18 | 119.8° | 120.0° |
| N20 | C19 | C26 | 120.8° | 120.0° |
| C19 | C18 | C17 | 122.2° | 120.0° |
| C18 | C19 | C26 | 118.5° | 120.0° |
| C19 | C18 | H3 | 118.9° | 120.0° |
| C18 | C17 | C16 | 119.3° | 120.1° |
| C17 | C18 | H3 | 118.9° | 120.0° |
| C18 | C17 | H15 | 120.3° | 120.0° |
| C19 | C26 | C27 | 118.9° | 120.0° |
| C19 | C26 | H4 | 120.5° | 120.1° |
| C17 | C16 | C27 | 120.1° | 120.0° |
| C17 | C16 | C02 | 115.6° | 120.1° |
| C16 | C17 | H15 | 120.3° | 120.0° |
| C26 | C27 | C16 | 119.8° | 120.0° |
| C27 | C26 | H4 | 120.6° | 120.0° |
| C26 | C27 | H5 | 120.1° | 119.9° |
| O01 | C02 | C16 | 122.7° | 120.0° |
| O01 | C02 | N03 | 123.7° | 120.0° |
| C27 | C16 | C02 | 123.8° | 120.0° |
| C16 | C27 | H5 | 120.1° | 120.0° |
| C16 | C02 | N03 | 113.5° | 119.9° |
| C02 | N03 | C04 | 125.3° | 120.0° |
| C02 | N03 | H6 | 117.4° | 120.0° |
| C06 | C05 | C04 | 118.5° | 120.1° |
| C05 | C06 | C07 | 121.2° | 119.9° |
| C06 | C05 | H7 | 120.7° | 120.0° |
| C05 | C06 | H8 | 119.4° | 120.0° |
| C05 | C04 | N03 | 127.4° | 119.9° |
| C05 | C04 | C15 | 121.8° | 120.2° |
| C04 | C05 | H7 | 120.8° | 120.0° |
| N03 | C04 | C15 | 110.8° | 119.9° |
| C04 | N03 | H6 | 117.4° | 120.0° |
| C06 | C07 | N08 | 120.2° | 120.1° |
| C06 | C07 | C14 | 116.9° | 119.9° |
| C07 | C06 | H8 | 119.4° | 120.1° |
| C04 | C15 | C14 | 119.4° | 120.0° |
| C04 | C15 | H14 | 120.3° | 120.0° |
| N08 | C07 | C14 | 122.4° | 120.0° |
| C07 | N08 | C09 | 121.7° | 120.0° |
| C07 | C14 | C15 | 121.8° | 119.9° |
| C07 | C14 | H2 | 119.1° | 120.0° |
| C15 | C14 | H2 | 119.1° | 120.0° |
| C14 | C15 | H14 | 120.3° | 120.0° |
| N08 | C09 | N13 | 130.8° | 123.6° |
| N08 | C09 | N10 | 121.7° | 123.6° |
| N13 | C09 | N10 | 107.4° | 112.8° |
| C09 | N13 | C12 | 112.3° | 109.0° |
| C09 | N13 | H13 | 123.8° | 125.5° |
| C09 | N10 | C11 | 111.4° | 109.1° |
| C09 | N10 | H1 | 124.3° | 125.4° |
| N13 | C12 | C11 | 102.0° | 104.5° |
| N13 | C12 | H11 | 111.3° | 110.1° |
| N13 | C12 | H12 | 111.3° | 110.9° |
| C12 | N13 | H13 | 123.8° | 125.5° |
| N10 | C11 | C12 | 103.2° | 104.5° |
| C11 | N10 | H1 | 124.3° | 125.5° |
| N10 | C11 | H9 | 111.0° | 110.4° |
| N10 | C11 | H10 | 111.0° | 110.4° |
| C12 | C11 | H9 | 111.0° | 110.5° |
| C12 | C11 | H10 | 111.0° | 110.5° |
| C11 | C12 | H11 | 111.3° | 110.4° |
| C11 | C12 | H12 | 111.3° | 110.4° |
| H9 | C11 | H10 | 109.4° | 110.4° |
| H11 | C12 | H12 | 109.5° | 110.4° |
| H17 | C23 | H18 | 109.5° | 110.4° |
| H19 | C24 | H20 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | N25 | H19 | 119.0° | 118.8° |
| C23 | C24 | N25 | H20 | 119.0° | 118.7° |
| C24 | C23 | N22 | H17 | 118.9° | 118.8° |
| C24 | C23 | N22 | H18 | 119.0° | 118.8° |
| C24 | C23 | N22 | C21 | 9.3° | 0.0° |
| C23 | C24 | N25 | C21 | 15.1° | 0.3° |
| C24 | C23 | N22 | H16 | 170.7° | 180.0° |
| C24 | C23 | H17 | H18 | 123.1° | 122.5° |
| C23 | C24 | H19 | H20 | 122.9° | 122.5° |
| C23 | C24 | N25 | H21 | 164.9° | 180.0° |
| N25 | C24 | C23 | N22 | 13.9° | 0.2° |
| C24 | N25 | C21 | N22 | 9.9° | 0.4° |
| C24 | N25 | C21 | H21 | 180.0° | 179.7° |
| C24 | N25 | C21 | N20 | 172.6° | 179.9° |
| N25 | C24 | C23 | H17 | 132.8° | 118.9° |
| N25 | C24 | C23 | H18 | 105.1° | 118.6° |
| N25 | C24 | H19 | H20 | 122.9° | 122.3° |
| C23 | N22 | C21 | H16 | 180.0° | 179.9° |
| C23 | N22 | C21 | N25 | 0.0° | 0.3° |
| C23 | N22 | C21 | N20 | 177.2° | 180.0° |
| N22 | C23 | H17 | H18 | 123.0° | 122.4° |
| N22 | C23 | C24 | H19 | 132.9° | 118.8° |
| N22 | C23 | C24 | H20 | 105.1° | 118.7° |
| N22 | C21 | N25 | N20 | 177.5° | 179.7° |
| N22 | C21 | N20 | C19 | 6.7° | 180.0° |
| C21 | N22 | C23 | H17 | 128.2° | 118.7° |
| C21 | N22 | C23 | H18 | 109.7° | 118.9° |
| N22 | C21 | N25 | H21 | 170.1° | 179.9° |
| N25 | C21 | N20 | C19 | 170.1° | 0.3° |
| N25 | C21 | N22 | H16 | 180.0° | 179.8° |
| C21 | N25 | C24 | H19 | 134.1° | 118.5° |
| C21 | N25 | C24 | H20 | 103.9° | 119.1° |
| C21 | N20 | C19 | C18 | 161.9° | 135.1° |
| C21 | N20 | C19 | C26 | 29.2° | 45.0° |
| N20 | C21 | N22 | H16 | 2.8° | 0.1° |
| N20 | C21 | N25 | H21 | 7.4° | 0.2° |
| N20 | C19 | C18 | C26 | 169.1° | 179.9° |
| N20 | C19 | C18 | C17 | 179.2° | 180.0° |
| N20 | C19 | C26 | C27 | 178.6° | 179.9° |
| N20 | C19 | C18 | H3 | 0.8° | 0.4° |
| N20 | C19 | C26 | H4 | 1.4° | 0.0° |
| C19 | C18 | C17 | H3 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 9.4° | 0.0° |
| C18 | C19 | C26 | C27 | 9.6° | 0.0° |
| C18 | C19 | C26 | H4 | 170.4° | 179.9° |
| C19 | C18 | C17 | H15 | 170.6° | 179.9° |
| C17 | C18 | C19 | C26 | 10.0° | 0.1° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | C27 | 8.3° | 0.0° |
| C18 | C17 | C16 | C02 | 179.2° | 180.0° |
| C19 | C26 | C27 | H4 | 180.0° | 180.0° |
| C19 | C26 | C27 | C16 | 8.8° | 0.0° |
| C26 | C19 | C18 | H3 | 169.9° | 179.7° |
| C19 | C26 | C27 | H5 | 171.2° | 180.0° |
| C17 | C16 | C27 | C26 | 8.3° | 0.0° |
| C17 | C16 | C02 | O01 | 11.7° | 180.0° |
| C17 | C16 | C27 | C02 | 171.8° | 180.0° |
| C17 | C16 | C02 | N03 | 164.3° | 0.0° |
| C16 | C17 | C18 | H3 | 170.6° | 179.7° |
| C17 | C16 | C27 | H5 | 171.8° | 180.0° |
| C26 | C27 | C16 | H5 | 180.0° | 180.0° |
| C26 | C27 | C16 | C02 | 179.9° | 180.0° |
| O01 | C02 | C16 | C27 | 160.4° | 0.0° |
| O01 | C02 | C16 | N03 | 176.0° | 179.9° |
| O01 | C02 | N03 | C04 | 5.8° | 4.7° |
| O01 | C02 | N03 | H6 | 174.2° | 175.3° |
| C27 | C16 | C02 | N03 | 23.6° | 180.0° |
| C16 | C27 | C26 | H4 | 171.2° | 180.0° |
| C27 | C16 | C17 | H15 | 171.7° | 180.0° |
| C16 | C02 | N03 | C04 | 178.3° | 175.4° |
| C02 | C16 | C27 | H5 | 0.0° | 0.0° |
| C16 | C02 | N03 | H6 | 1.7° | 4.6° |
| C02 | C16 | C17 | H15 | 0.8° | 0.0° |
| C02 | N03 | C04 | C05 | 26.2° | 144.9° |
| C02 | N03 | C04 | H6 | 180.0° | 180.0° |
| C02 | N03 | C04 | C15 | 156.9° | 35.2° |
| C06 | C05 | C04 | H7 | 180.0° | 179.8° |
| C06 | C05 | C04 | N03 | 175.3° | 179.7° |
| C05 | C06 | C07 | H8 | 180.0° | 179.8° |
| C06 | C05 | C04 | C15 | 1.2° | 0.2° |
| C05 | C06 | C07 | N08 | 178.9° | 180.0° |
| C05 | C06 | C07 | C14 | 7.0° | 0.0° |
| C05 | C04 | N03 | C15 | 176.8° | 179.9° |
| C04 | C05 | C06 | C07 | 2.6° | 0.2° |
| C05 | C04 | C15 | C14 | 0.3° | 0.0° |
| C05 | C04 | N03 | H6 | 153.8° | 35.1° |
| C04 | C05 | C06 | H8 | 177.4° | 180.0° |
| C05 | C04 | C15 | H14 | 179.7° | 180.0° |
| N03 | C04 | C15 | C14 | 176.7° | 180.0° |
| N03 | C04 | C05 | H7 | 4.7° | 0.1° |
| N03 | C04 | C15 | H14 | 3.3° | 0.1° |
| C06 | C07 | N08 | C14 | 171.4° | 180.0° |
| C06 | C07 | C14 | C15 | 8.0° | 0.2° |
| C06 | C07 | N08 | C09 | 147.1° | 135.0° |
| C06 | C07 | C14 | H2 | 172.0° | 180.0° |
| C07 | C06 | C05 | H7 | 177.4° | 179.9° |
| C04 | C15 | C14 | C07 | 4.5° | 0.2° |
| C04 | C15 | C14 | H14 | 180.0° | 180.0° |
| C04 | C15 | C14 | H2 | 175.5° | 179.9° |
| C15 | C04 | N03 | H6 | 23.1° | 144.8° |
| C15 | C04 | C05 | H7 | 178.8° | 180.0° |
| N08 | C07 | C14 | C15 | 179.7° | 179.8° |
| C07 | N08 | C09 | N13 | 8.5° | 180.0° |
| C07 | N08 | C09 | N10 | 169.1° | 0.0° |
| N08 | C07 | C14 | H2 | 0.3° | 0.0° |
| N08 | C07 | C06 | H8 | 1.1° | 0.2° |
| C07 | C14 | C15 | H2 | 180.0° | 179.8° |
| C14 | C07 | N08 | C09 | 41.5° | 45.0° |
| C14 | C07 | C06 | H8 | 173.0° | 179.8° |
| C07 | C14 | C15 | H14 | 175.5° | 179.8° |
| N08 | C09 | N13 | N10 | 177.9° | 180.0° |
| N08 | C09 | N13 | C12 | 173.7° | 179.7° |
| N08 | C09 | N10 | C11 | 172.8° | 180.0° |
| N08 | C09 | N10 | H1 | 7.2° | 0.3° |
| N08 | C09 | N13 | H13 | 6.4° | 0.0° |
| C09 | N13 | C12 | H13 | 180.0° | 179.7° |
| N13 | C09 | N10 | C11 | 9.1° | 0.0° |
| C09 | N13 | C12 | C11 | 14.4° | 0.4° |
| N13 | C09 | N10 | H1 | 171.0° | 179.7° |
| C09 | N13 | C12 | H11 | 133.2° | 119.0° |
| C09 | N13 | C12 | H12 | 104.4° | 118.5° |
| N10 | C09 | N13 | C12 | 4.2° | 0.3° |
| C09 | N10 | C11 | H1 | 180.0° | 179.6° |
| C09 | N10 | C11 | C12 | 17.5° | 0.3° |
| C09 | N10 | C11 | H9 | 136.5° | 118.5° |
| C09 | N10 | C11 | H10 | 101.5° | 119.2° |
| N10 | C09 | N13 | H13 | 175.7° | 180.0° |
| N13 | C12 | C11 | N10 | 18.3° | 0.4° |
| N13 | C12 | C11 | H11 | 118.8° | 118.4° |
| N13 | C12 | C11 | H12 | 118.8° | 119.3° |
| N13 | C12 | C11 | H9 | 137.3° | 118.3° |
| N13 | C12 | C11 | H10 | 100.7° | 119.2° |
| N13 | C12 | H11 | H12 | 123.5° | 122.8° |
| N10 | C11 | C12 | H9 | 119.0° | 118.8° |
| N10 | C11 | C12 | H10 | 119.0° | 118.8° |
| N10 | C11 | H9 | H10 | 122.9° | 122.3° |
| N10 | C11 | C12 | H11 | 137.1° | 118.8° |
| N10 | C11 | C12 | H12 | 100.5° | 118.9° |
| C12 | C11 | N10 | H1 | 162.5° | 179.9° |
| C12 | C11 | H9 | H10 | 122.9° | 122.6° |
| C11 | C12 | H11 | H12 | 123.5° | 122.3° |
| C11 | C12 | N13 | H13 | 165.5° | 179.9° |
| H1 | N10 | C11 | H9 | 43.5° | 61.1° |
| H1 | N10 | C11 | H10 | 78.5° | 61.2° |
| H2 | C14 | C15 | H14 | 4.5° | 0.0° |
| H3 | C18 | C17 | H15 | 9.4° | 0.3° |
| H4 | C26 | C27 | H5 | 8.8° | 0.1° |
| H7 | C05 | C06 | H8 | 2.6° | 0.2° |
| H9 | C11 | C12 | H11 | 103.9° | 0.0° |
| H9 | C11 | C12 | H12 | 18.5° | 122.4° |
| H10 | C11 | C12 | H11 | 18.1° | 122.4° |
| H10 | C11 | C12 | H12 | 140.5° | 0.1° |
| H11 | C12 | N13 | H13 | 46.8° | 61.3° |
| H12 | C12 | N13 | H13 | 75.7° | 61.2° |
| H16 | N22 | C23 | H17 | 51.8° | 61.2° |
| H16 | N22 | C23 | H18 | 70.3° | 61.2° |
| H17 | C23 | C24 | H19 | 108.2° | 0.0° |
| H17 | C23 | C24 | H20 | 13.8° | 122.5° |
| H18 | C23 | C24 | H19 | 13.9° | 122.5° |
| H18 | C23 | C24 | H20 | 136.0° | 0.0° |
| H19 | C24 | N25 | H21 | 45.9° | 61.2° |
| H20 | C24 | N25 | H21 | 76.1° | 61.2° |
