YWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C20 | sing | 1.47Å | 1.48Å | |
| C29 | C27 | sing | 1.51Å | 1.54Å | |
| C20 | C27 | sing | 1.51Å | 1.56Å | |
| C20 | C28 | sing | 1.53Å | 1.52Å | |
| C31 | C28 | sing | 1.53Å | 1.54Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C27 | O30 | doub | 1.21Å | 1.18Å | |
| C32 | N33 | sing | 1.47Å | 1.45Å | |
| N33 | C34 | sing | 1.35Å | 1.45Å | |
| N35 | C34 | sing | 1.35Å | 1.46Å | |
| C34 | O36 | doub | 1.22Å | 1.17Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | H1 | sing | 1.09Å | 1.10Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C29 | H3 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| N18 | H181 | sing | 1.01Å | 1.00Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N35 | H352 | sing | 0.97Å | 1.00Å | |
| N35 | H351 | sing | 0.97Å | 1.00Å | |
| N18 | H4 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C20 | C27 | 106.2° | 109.4° |
| N18 | C20 | C28 | 106.5° | 109.5° |
| N18 | C20 | H201 | 107.5° | 109.5° |
| C20 | N18 | H181 | 109.5° | 111.0° |
| C20 | N18 | H4 | 109.4° | 111.0° |
| C29 | C27 | C20 | 120.9° | 120.0° |
| C29 | C27 | O30 | 117.3° | 120.1° |
| C27 | C29 | H1 | 109.5° | 109.5° |
| C27 | C29 | H2 | 109.4° | 109.5° |
| C27 | C29 | H3 | 109.5° | 109.5° |
| C27 | C20 | C28 | 122.3° | 109.5° |
| C20 | C27 | O30 | 121.6° | 120.0° |
| C27 | C20 | H201 | 106.6° | 109.5° |
| C20 | C28 | C31 | 103.3° | 109.5° |
| C28 | C20 | H201 | 107.0° | 109.5° |
| C20 | C28 | H281 | 111.0° | 109.5° |
| C20 | C28 | H282 | 111.0° | 109.5° |
| C28 | C31 | C32 | 107.1° | 109.5° |
| C31 | C28 | H281 | 111.0° | 109.4° |
| C31 | C28 | H282 | 111.0° | 109.4° |
| C28 | C31 | H311 | 110.1° | 109.4° |
| C28 | C31 | H312 | 110.0° | 109.4° |
| C31 | C32 | N33 | 107.7° | 109.5° |
| C32 | C31 | H311 | 110.1° | 109.5° |
| C32 | C31 | H312 | 110.1° | 109.5° |
| C31 | C32 | H322 | 109.9° | 109.5° |
| C31 | C32 | H321 | 109.9° | 109.5° |
| C32 | N33 | C34 | 119.5° | 120.0° |
| N33 | C32 | H322 | 109.9° | 109.4° |
| N33 | C32 | H321 | 109.9° | 109.4° |
| C32 | N33 | H331 | 120.3° | 120.0° |
| N33 | C34 | N35 | 121.3° | 120.0° |
| N33 | C34 | O36 | 119.2° | 120.0° |
| C34 | N33 | H331 | 120.2° | 120.0° |
| N35 | C34 | O36 | 119.5° | 120.0° |
| C34 | N35 | H352 | 120.0° | 119.9° |
| C34 | N35 | H351 | 120.0° | 120.0° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H1 | C29 | H2 | 109.5° | 109.5° |
| H1 | C29 | H3 | 109.5° | 109.5° |
| H2 | C29 | H3 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H322 | C32 | H321 | 109.5° | 109.4° |
| H181 | N18 | H4 | 109.5° | 111.0° |
| H352 | N35 | H351 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C20 | C27 | C29 | 8.3° | 165.0° |
| N18 | C20 | C27 | C28 | 122.2° | 120.0° |
| N18 | C20 | C27 | H201 | 114.4° | 120.0° |
| N18 | C20 | C28 | H201 | 114.7° | 120.0° |
| N18 | C20 | C28 | C31 | 83.8° | 65.0° |
| N18 | C20 | C27 | O30 | 178.1° | 15.0° |
| N18 | C20 | C28 | H281 | 35.2° | 55.0° |
| N18 | C20 | C28 | H282 | 157.2° | 175.0° |
| C20 | N18 | H181 | H4 | 120.0° | 123.9° |
| C29 | C27 | C20 | O30 | 173.7° | 180.0° |
| C29 | C27 | C20 | C28 | 130.5° | 75.0° |
| C29 | C27 | C20 | H201 | 106.2° | 45.0° |
| C27 | C29 | H1 | H2 | 120.0° | 120.0° |
| C27 | C29 | H1 | H3 | 120.0° | 120.0° |
| C27 | C29 | H2 | H3 | 120.0° | 120.0° |
| C27 | C20 | C28 | H201 | 123.2° | 120.0° |
| C27 | C20 | C28 | C31 | 154.1° | 175.0° |
| C27 | C20 | C28 | H281 | 86.9° | 65.0° |
| C27 | C20 | C28 | H282 | 35.0° | 55.0° |
| C20 | C27 | C29 | H1 | 173.9° | 0.0° |
| C20 | C27 | C29 | H2 | 66.1° | 120.0° |
| C20 | C27 | C29 | H3 | 53.9° | 120.0° |
| C27 | C20 | N18 | H181 | 180.0° | 64.0° |
| C27 | C20 | N18 | H4 | 60.0° | 60.0° |
| C20 | C28 | C31 | H281 | 119.0° | 120.1° |
| C20 | C28 | C31 | H282 | 119.0° | 120.0° |
| C20 | C28 | C31 | C32 | 171.9° | 180.0° |
| C28 | C20 | C27 | O30 | 55.8° | 105.0° |
| C20 | C28 | H281 | H282 | 122.9° | 120.0° |
| C20 | C28 | C31 | H311 | 52.3° | 60.0° |
| C20 | C28 | C31 | H312 | 68.5° | 60.0° |
| C28 | C20 | N18 | H181 | 48.2° | 176.1° |
| C28 | C20 | N18 | H4 | 168.2° | 60.0° |
| C28 | C31 | C32 | H311 | 119.6° | 120.0° |
| C28 | C31 | C32 | H312 | 119.6° | 120.0° |
| C28 | C31 | C32 | N33 | 84.2° | 180.0° |
| C31 | C28 | C20 | H201 | 30.9° | 55.0° |
| C31 | C28 | H281 | H282 | 122.9° | 119.9° |
| C28 | C31 | H311 | H312 | 121.1° | 119.9° |
| C28 | C31 | C32 | H322 | 156.1° | 60.0° |
| C28 | C31 | C32 | H321 | 35.5° | 60.0° |
| C31 | C32 | N33 | H322 | 119.7° | 120.0° |
| C31 | C32 | N33 | H321 | 119.7° | 120.0° |
| C31 | C32 | N33 | C34 | 166.2° | 180.0° |
| C32 | C31 | C28 | H281 | 69.1° | 60.0° |
| C32 | C31 | C28 | H282 | 52.9° | 60.0° |
| C32 | C31 | H311 | H312 | 121.1° | 120.0° |
| C31 | C32 | H322 | H321 | 120.8° | 120.0° |
| C31 | C32 | N33 | H331 | 13.8° | 0.0° |
| O30 | C27 | C20 | H201 | 67.5° | 135.0° |
| O30 | C27 | C29 | H1 | 0.0° | 180.0° |
| O30 | C27 | C29 | H2 | 120.0° | 60.0° |
| O30 | C27 | C29 | H3 | 120.0° | 60.0° |
| C32 | N33 | C34 | H331 | 180.0° | 180.0° |
| C32 | N33 | C34 | N35 | 0.1° | 180.0° |
| C32 | N33 | C34 | O36 | 177.9° | 0.1° |
| N33 | C32 | C31 | H311 | 35.4° | 60.0° |
| N33 | C32 | C31 | H312 | 156.2° | 60.0° |
| N33 | C32 | H322 | H321 | 120.8° | 119.9° |
| N33 | C34 | N35 | O36 | 178.0° | 179.9° |
| C34 | N33 | C32 | H322 | 46.5° | 59.9° |
| C34 | N33 | C32 | H321 | 74.1° | 60.0° |
| N33 | C34 | N35 | H352 | 177.9° | 180.0° |
| N33 | C34 | N35 | H351 | 2.0° | 0.0° |
| N35 | C34 | N33 | H331 | 179.9° | 0.0° |
| C34 | N35 | H352 | H351 | 180.0° | 179.9° |
| O36 | C34 | N33 | H331 | 2.1° | 179.9° |
| O36 | C34 | N35 | H352 | 0.0° | 0.0° |
| O36 | C34 | N35 | H351 | 180.0° | 179.9° |
| H201 | C20 | C28 | H281 | 149.9° | 175.0° |
| H201 | C20 | C28 | H282 | 88.1° | 65.0° |
| H201 | C20 | N18 | H181 | 66.2° | 56.0° |
| H201 | C20 | N18 | H4 | 53.8° | 180.0° |
| H281 | C28 | C31 | H311 | 171.3° | 180.0° |
| H281 | C28 | C31 | H312 | 50.5° | 60.1° |
| H282 | C28 | C31 | H311 | 66.7° | 60.0° |
| H282 | C28 | C31 | H312 | 172.5° | 180.0° |
| H1 | C29 | H2 | H3 | 120.0° | 120.0° |
| H311 | C31 | C32 | H322 | 84.3° | 180.0° |
| H311 | C31 | C32 | H321 | 155.2° | 60.0° |
| H312 | C31 | C32 | H322 | 36.5° | 60.0° |
| H312 | C31 | C32 | H321 | 84.1° | 180.0° |
| H322 | C32 | N33 | H331 | 133.5° | 120.1° |
| H321 | C32 | N33 | H331 | 105.9° | 120.0° |
