Ticket #5224: grade-MNU.pdb

File grade-MNU.pdb, 12.5 KB (added by Tristan Croll, 4 years ago)

Added by email2trac

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1REMARK 3 Produced by Grade Web Server http://grade.globalphasing.org
2REMARK 3 --------- service provided by Global Phasing Ltd. ---------
3REMARK 3
4REMARK 3 Generated by GRADE 1.2.20 (Dec 01 2020)
5REMARK 3 from mol2 file
6REMARK 3 using MOGUL 2020.3.0(298154), CSD as542be, with quantum mechanics RM1
7REMARK 3 Compound InChI IUUXWKRRZDDNQG-JLKFYMEISA-N
8REMARK 3
9REMARK 3 Number of restraints found:
10REMARK 3 Bond lengths
11REMARK 3 lengths/sigmas set by mogul 40
12REMARK 3 bonds to hydrogen set to neutron values 62
13REMARK 3 bonds lengths set by partial QM 1
14REMARK 3 Bond Angles
15REMARK 3 angles/sigmas set by mogul 42
16REMARK 3 non-H angles set by partial QM 8
17REMARK 3 H bond angles set by partial QM 131
18REMARK 3 Trigonal planes (atoms bonded to 3 others that are held flat)
19REMARK 3 trigonal atoms from 3 mogul bond angles 5
20REMARK 3 atoms NOT trigonal from 3 mogul angles 0
21REMARK 3 trigonal atoms from partial QM 17
22REMARK 3 atoms not trigonal from partial QM 0
23REMARK 3 Torsions and 1-4 planes
24REMARK 3 bonds where mogul states cis/trans 0
25REMARK 3 bonds mogul indicates flat 0
26REMARK 3 bonds mogul indicates 3-fold staggered 0
27REMARK 3 bonds mogul indicates not flat 0
28REMARK 3 in flat 5/6 membered rings after PQM 0
29REMARK 3 other flat bonds after partial QM 10
30REMARK 3 sp3-sp3 set 3-fold staggered by QM 7
31REMARK 3 All other torsions (unrestrained) 18
32REMARK 3 Total charge set to 0
33REMARK 3 Bonds defined by QM have a sigma set to 0.030 Angs
34REMARK 3 Angles defined by QM have a sigma set to 3.0 degrees
35REMARK 3 Coordinates are "ideal" after geometry minimization with restraints
36CRYST1 100.000 100.000 100.000 90.00 90.00 90.00 P 1
37HETATM 1 C4 MNU A 1 147.152 158.992 185.081 1.00 20.00 C
38HETATM 2 C5 MNU A 1 145.662 158.712 185.283 1.00 20.00 C
39HETATM 3 C6 MNU A 1 145.394 157.339 185.891 1.00 20.00 C
40HETATM 4 C7 MNU A 1 146.044 156.206 185.130 1.00 20.00 C
41HETATM 5 C9 MNU A 1 145.494 155.685 184.019 1.00 20.00 C
42HETATM 6 C10 MNU A 1 146.120 154.620 183.295 1.00 20.00 C
43HETATM 7 C11 MNU A 1 146.441 154.717 181.995 1.00 20.00 C
44HETATM 8 C12 MNU A 1 147.086 153.716 181.155 1.00 20.00 C
45HETATM 9 C14 MNU A 1 147.264 153.987 179.836 1.00 20.00 C
46HETATM 10 C15 MNU A 1 147.832 153.139 178.828 1.00 20.00 C
47HETATM 11 C16 MNU A 1 148.649 153.600 177.865 1.00 20.00 C
48HETATM 12 C17 MNU A 1 149.279 152.852 176.782 1.00 20.00 C
49HETATM 13 C19 MNU A 1 150.146 153.507 175.964 1.00 20.00 C
50HETATM 14 C20 MNU A 1 150.994 152.964 174.932 1.00 20.00 C
51HETATM 15 C21 MNU A 1 151.802 153.728 174.161 1.00 20.00 C
52HETATM 16 C22 MNU A 1 152.651 153.178 173.135 1.00 20.00 C
53HETATM 17 C23 MNU A 1 153.487 153.833 172.287 1.00 20.00 C
54HETATM 18 C25 MNU A 1 154.435 153.042 171.507 1.00 20.00 C
55HETATM 19 C26 MNU A 1 155.450 153.470 170.735 1.00 20.00 C
56HETATM 20 C27 MNU A 1 156.306 152.569 170.018 1.00 20.00 C
57HETATM 21 C28 MNU A 1 157.378 152.944 169.293 1.00 20.00 C
58HETATM 22 C30 MNU A 1 158.220 151.912 168.584 1.00 20.00 C
59HETATM 23 C31 MNU A 1 159.551 151.615 169.300 1.00 20.00 C
60HETATM 24 C32 MNU A 1 159.354 150.854 170.581 1.00 20.00 C
61HETATM 25 C33 MNU A 1 160.201 150.024 171.179 1.00 20.00 C
62HETATM 26 C35 MNU A 1 159.832 149.343 172.475 1.00 20.00 C
63HETATM 27 C36 MNU A 1 158.547 148.504 172.373 1.00 20.00 C
64HETATM 28 C1 MNU A 1 147.580 160.456 184.972 1.00 20.00 C
65HETATM 29 C2 MNU A 1 148.949 160.582 184.331 1.00 20.00 C
66HETATM 30 C3 MNU A 1 147.548 161.148 186.323 1.00 20.00 C
67HETATM 31 C8 MNU A 1 147.340 155.701 185.703 1.00 20.00 C
68HETATM 32 C13 MNU A 1 147.498 152.415 181.790 1.00 20.00 C
69HETATM 33 C18 MNU A 1 148.974 151.380 176.666 1.00 20.00 C
70HETATM 34 C37 MNU A 1 158.360 147.647 173.592 1.00 20.00 C
71HETATM 35 C24 MNU A 1 153.564 155.336 172.192 1.00 20.00 C
72HETATM 36 C29 MNU A 1 157.825 154.368 169.111 1.00 20.00 C
73HETATM 37 C34 MNU A 1 161.569 149.693 170.646 1.00 20.00 C
74HETATM 38 C38 MNU A 1 158.848 146.438 173.821 1.00 20.00 C
75HETATM 39 C39 MNU A 1 158.587 145.687 175.093 1.00 20.00 C
76HETATM 40 C40 MNU A 1 159.704 145.707 172.829 1.00 20.00 C
77HETATM 41 H41 MNU A 1 147.433 158.535 184.262 1.00 20.00 H
78HETATM 42 H9 MNU A 1 144.644 156.021 183.666 1.00 20.00 H
79HETATM 43 H10 MNU A 1 146.284 153.805 183.811 1.00 20.00 H
80HETATM 44 H11 MNU A 1 146.223 155.558 181.543 1.00 20.00 H
81HETATM 45 H14 MNU A 1 146.978 154.860 179.498 1.00 20.00 H
82HETATM 46 H15 MNU A 1 147.579 152.197 178.895 1.00 20.00 H
83HETATM 47 H16 MNU A 1 148.857 154.557 177.877 1.00 20.00 H
84HETATM 48 H19 MNU A 1 150.223 154.478 176.065 1.00 20.00 H
85HETATM 49 H20 MNU A 1 151.019 151.996 174.801 1.00 20.00 H
86HETATM 50 H21 MNU A 1 151.838 154.689 174.334 1.00 20.00 H
87HETATM 51 H22 MNU A 1 152.595 152.204 173.058 1.00 20.00 H
88HETATM 52 H25 MNU A 1 154.295 152.075 171.566 1.00 20.00 H
89HETATM 53 H26 MNU A 1 155.651 154.423 170.668 1.00 20.00 H
90HETATM 54 H27 MNU A 1 156.075 151.619 170.074 1.00 20.00 H
91HETATM 55 H301 MNU A 1 158.409 152.236 167.680 1.00 20.00 H
92HETATM 56 H302 MNU A 1 157.719 151.076 168.491 1.00 20.00 H
93HETATM 57 H311 MNU A 1 160.008 152.452 169.520 1.00 20.00 H
94HETATM 58 H312 MNU A 1 160.116 151.116 168.676 1.00 20.00 H
95HETATM 59 H32 MNU A 1 158.483 151.021 170.996 1.00 20.00 H
96HETATM 60 H351 MNU A 1 160.555 148.753 172.772 1.00 20.00 H
97HETATM 61 H352 MNU A 1 159.717 150.033 173.160 1.00 20.00 H
98HETATM 62 H361 MNU A 1 157.770 149.093 172.298 1.00 20.00 H
99HETATM 63 H362 MNU A 1 158.572 147.954 171.564 1.00 20.00 H
100HETATM 64 H21A MNU A 1 148.940 160.229 183.418 1.00 20.00 H
101HETATM 65 H22A MNU A 1 149.608 160.076 184.849 1.00 20.00 H
102HETATM 66 H23 MNU A 1 149.252 161.512 184.299 1.00 20.00 H
103HETATM 67 H31 MNU A 1 147.975 162.029 186.294 1.00 20.00 H
104HETATM 68 H32A MNU A 1 146.629 161.269 186.637 1.00 20.00 H
105HETATM 69 H33 MNU A 1 148.032 160.610 186.983 1.00 20.00 H
106HETATM 70 H81 MNU A 1 147.243 154.759 185.949 1.00 20.00 H
107HETATM 71 H82 MNU A 1 148.053 155.789 185.038 1.00 20.00 H
108HETATM 72 H83 MNU A 1 147.616 156.188 186.506 1.00 20.00 H
109HETATM 73 H131 MNU A 1 147.997 152.595 182.613 1.00 20.00 H
110HETATM 74 H132 MNU A 1 146.694 151.898 182.002 1.00 20.00 H
111HETATM 75 H133 MNU A 1 148.081 151.865 181.229 1.00 20.00 H
112HETATM 76 H181 MNU A 1 149.214 150.982 175.807 1.00 20.00 H
113HETATM 77 H182 MNU A 1 149.449 150.892 177.370 1.00 20.00 H
114HETATM 78 H183 MNU A 1 148.012 151.237 176.769 1.00 20.00 H
115HETATM 79 H37 MNU A 1 157.807 148.074 174.277 1.00 20.00 H
116HETATM 80 H241 MNU A 1 152.712 155.743 172.445 1.00 20.00 H
117HETATM 81 H242 MNU A 1 154.271 155.672 172.780 1.00 20.00 H
118HETATM 82 H243 MNU A 1 153.749 155.650 171.285 1.00 20.00 H
119HETATM 83 H291 MNU A 1 157.997 154.777 169.984 1.00 20.00 H
120HETATM 84 H292 MNU A 1 158.650 154.426 168.586 1.00 20.00 H
121HETATM 85 H293 MNU A 1 157.130 154.877 168.646 1.00 20.00 H
122HETATM 86 H341 MNU A 1 161.509 148.900 170.075 1.00 20.00 H
123HETATM 87 H342 MNU A 1 162.187 149.510 171.382 1.00 20.00 H
124HETATM 88 H343 MNU A 1 161.950 150.429 170.125 1.00 20.00 H
125HETATM 89 H391 MNU A 1 158.140 146.244 175.763 1.00 20.00 H
126HETATM 90 H392 MNU A 1 158.017 144.913 174.905 1.00 20.00 H
127HETATM 91 H393 MNU A 1 159.437 145.375 175.465 1.00 20.00 H
128HETATM 92 H401 MNU A 1 160.123 144.928 173.248 1.00 20.00 H
129HETATM 93 H402 MNU A 1 160.417 146.272 172.466 1.00 20.00 H
130HETATM 94 H403 MNU A 1 159.139 145.403 172.090 1.00 20.00 H
131HETATM 95 H42 MNU A 1 147.643 158.587 185.825 1.00 20.00 H
132HETATM 96 O1 MNU A 1 146.592 160.985 184.091 1.00 20.00 O
133HETATM 97 CM1 MNU A 1 146.416 162.401 183.998 1.00 20.00 C
134HETATM 98 HM11 MNU A 1 146.022 162.497 183.107 1.00 20.00 H
135HETATM 99 HM12 MNU A 1 145.792 162.734 184.675 1.00 20.00 H
136HETATM 100 HM13 MNU A 1 147.261 162.893 184.042 1.00 20.00 H
137HETATM 101 H61 MNU A 1 145.708 157.319 186.818 1.00 20.00 H
138HETATM 102 H62 MNU A 1 144.426 157.194 185.912 1.00 20.00 H
139HETATM 103 H51 MNU A 1 145.280 159.404 185.861 1.00 20.00 H
140HETATM 104 H52 MNU A 1 145.198 158.760 184.423 1.00 20.00 H
141CONECT 1 2 28 41 95
142CONECT 2 1 3 103 104
143CONECT 3 2 4 101 102
144CONECT 4 3 5 31
145CONECT 5 4 6 42
146CONECT 6 5 7 43
147CONECT 7 6 8 44
148CONECT 8 7 9 32
149CONECT 9 8 10 45
150CONECT 10 9 11 46
151CONECT 11 10 12 47
152CONECT 12 11 13 33
153CONECT 13 12 14 48
154CONECT 14 13 15 49
155CONECT 15 14 16 50
156CONECT 16 15 17 51
157CONECT 17 16 18 35
158CONECT 18 17 19 52
159CONECT 19 18 20 53
160CONECT 20 19 21 54
161CONECT 21 20 22 36
162CONECT 22 21 23 55 56
163CONECT 23 22 24 57 58
164CONECT 24 23 25 59
165CONECT 25 24 26 37
166CONECT 26 25 27 60 61
167CONECT 27 26 34 62 63
168CONECT 28 1 29 30 96
169CONECT 29 28 64 65 66
170CONECT 30 28 67 68 69
171CONECT 31 4 70 71 72
172CONECT 32 8 73 74 75
173CONECT 33 12 76 77 78
174CONECT 34 27 38 79
175CONECT 35 17 80 81 82
176CONECT 36 21 83 84 85
177CONECT 37 25 86 87 88
178CONECT 38 34 39 40
179CONECT 39 38 89 90 91
180CONECT 40 38 92 93 94
181CONECT 41 1
182CONECT 42 5
183CONECT 43 6
184CONECT 44 7
185CONECT 45 9
186CONECT 46 10
187CONECT 47 11
188CONECT 48 13
189CONECT 49 14
190CONECT 50 15
191CONECT 51 16
192CONECT 52 18
193CONECT 53 19
194CONECT 54 20
195CONECT 55 22
196CONECT 56 22
197CONECT 57 23
198CONECT 58 23
199CONECT 59 24
200CONECT 60 26
201CONECT 61 26
202CONECT 62 27
203CONECT 63 27
204CONECT 64 29
205CONECT 65 29
206CONECT 66 29
207CONECT 67 30
208CONECT 68 30
209CONECT 69 30
210CONECT 70 31
211CONECT 71 31
212CONECT 72 31
213CONECT 73 32
214CONECT 74 32
215CONECT 75 32
216CONECT 76 33
217CONECT 77 33
218CONECT 78 33
219CONECT 79 34
220CONECT 80 35
221CONECT 81 35
222CONECT 82 35
223CONECT 83 36
224CONECT 84 36
225CONECT 85 36
226CONECT 86 37
227CONECT 87 37
228CONECT 88 37
229CONECT 89 39
230CONECT 90 39
231CONECT 91 39
232CONECT 92 40
233CONECT 93 40
234CONECT 94 40
235CONECT 95 1
236CONECT 96 28 97
237CONECT 97 96 99 100 98
238CONECT 98 97
239CONECT 99 97
240CONECT 100 97
241CONECT 101 3
242CONECT 102 3
243CONECT 103 2
244CONECT 104 2
245END