# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:41:57 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@H]1CC[C@@H](CC1)c2ccncc2)C(=O)N(CC=C(C)C)c3cccc(Oc4ccccc4)c3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 921  921  N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea  ligand  70  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_921
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 921  C5   C  CH2   0  -0.436   2.0844  -0.5325  -0.4595
 921  C6   C  CH2   0  -0.418   3.3812  -1.2634  -0.1295
 921  C7   C  CH1   0  -0.346   4.5757  -0.3049  -0.1387
 921  C10  C  CH2   0  -0.440   3.0444   1.6021   0.4840
 921  C13  C  CR16  0  -0.059   8.1388  -1.5752  -0.3751
 921  C15  C  CR16  0  -0.062   7.2754  -2.3543   1.5684
 921  C20  C  CH2   0  -0.401  -1.5465   3.2146   0.9700
 921  C21  C  C1    0  -0.264  -2.2902   4.0432  -0.0293
 921  C22  C  C     0   0.097  -3.2043   4.9853   0.2124
 921  C24  C  CH3   0  -0.730  -3.6833   5.3971   1.5724
 921  C26  C  CR16  0  -0.326  -3.9529   1.6806   1.4753
 921  C28  C  CR16  0  -0.358  -5.3559  -0.1742   0.8090
 921  N2   N  NT    0  -0.464   0.6027   1.3409   0.1925
 921  C3   C  CH1   0  -0.073   1.8540   0.6458   0.4870
 921  C9   C  CH2   0  -0.417   4.3304   0.8582   0.8296
 921  C11  C  CR6   0   0.281   5.8707  -1.0052   0.1673
 921  C12  C  CR16  0  -0.402   6.9551  -0.9291  -0.6999
 921  N14  N  N     0  -0.413   8.3097  -2.2806   0.7363
 921  C16  C  CR16  0  -0.384   6.0541  -1.7439   1.3343
 921  O18  O  O     0  -0.487  -0.5574  -0.0074   1.5975
 921  N19  N  NT    0  -0.624  -1.6398   1.7858   0.6665
 921  C23  C  CH3   0  -0.706  -3.8492   5.7338  -0.9172
 921  C25  C  CR6   0   0.398  -2.8925   1.1594   0.7376
 921  C27  C  CR16  0  -0.247  -5.1731   1.0175   1.4903
 921  C29  C  CR6   0   0.357  -4.2937  -0.6845   0.0717
 921  O30  O  O2    0  -0.511  -4.5187  -1.8342  -0.6316
 921  C31  C  CR6   0   0.333  -3.5109  -2.7413  -0.8114
 921  C32  C  CR16  0  -0.308  -2.6092  -3.0631   0.1978
 921  C33  C  CR16  0  -0.244  -1.6430  -4.0300  -0.0398
 921  C34  C  CR16  0  -0.268  -1.5750  -4.6803  -1.2655
 921  C35  C  CR16  0  -0.249  -2.4866  -4.3558  -2.2609
 921  C36  C  CR16  0  -0.333  -3.4521  -3.3827  -2.0413
 921  C37  C  CR16  0  -0.381  -3.0857  -0.0130   0.0053
 921  H1   H  HCH2  0   0.221   2.1268  -0.1774  -1.4943
 921  H2   H  HCH2  0   0.242   1.2401  -1.2221  -0.3933
 921  H3   H  HCH2  0   0.223   3.2938  -1.7353   0.8545
 921  H4   H  HCH2  0   0.244   3.5429  -2.0683  -0.8497
 921  H5   H  HCH1  0   0.245   4.6565   0.1171  -1.1476
 921  H6   H  HCH2  0   0.228   3.1632   2.0723  -0.4968
 921  H7   H  HCH2  0   0.244   2.8742   2.4045   1.2059
 921  H8   H  HCR6  0   0.260   8.9872  -1.5166  -1.0483
 921  H9   H  HCR6  0   0.260   7.4242  -2.9313   2.4748
 921  H10  H  HCH2  0   0.279  -0.4902   3.4863   0.9627
 921  H11  H  HCH2  0   0.266  -1.8799   3.4062   1.9932
 921  H12  H  H     0   0.234  -2.0305   3.8404  -1.0653
 921  H13  H  HCH3  0   0.248  -3.5020   6.4627   1.7302
 921  H14  H  HCH3  0   0.240  -4.7634   5.2520   1.6524
 921  H15  H  HCH3  0   0.239  -3.2109   4.8611   2.3933
 921  H16  H  HCR6  0   0.258  -3.8429   2.5882   2.0503
 921  H17  H  HCR6  0   0.265  -6.3029  -0.6970   0.8395
 921  H18  H  HCH3  0   0.243   0.9123   3.1976  -0.7987
 921  H19  H  HCH3  0   0.262   1.2029   1.7514  -1.7640
 921  H20  H  HCH3  0   0.265  -0.4400   2.2271  -1.3942
 921  H21  H  HCH1  0   0.250   1.7630   0.2464   1.4986
 921  H22  H  HCH2  0   0.225   4.2730   0.4761   1.8544
 921  H23  H  HCH2  0   0.245   5.1749   1.5502   0.8005
 921  H24  H  HCR6  0   0.261   6.8866  -0.3694  -1.6246
 921  H25  H  HCR6  0   0.261   5.2620  -1.8509   2.0647
 921  H26  H  HCH3  0   0.235  -4.9346   5.6080  -0.8928
 921  H27  H  HCH3  0   0.236  -3.6603   6.8068  -0.8325
 921  H28  H  HCH3  0   0.239  -3.4907   5.4027  -1.8910
 921  H29  H  HCR6  0   0.261  -5.9901   1.4308   2.0672
 921  H30  H  HCR6  0   0.279  -2.6478  -2.5639   1.1574
 921  H31  H  HCR6  0   0.261  -0.9415  -4.2785   0.7459
 921  H32  H  HCR6  0   0.257  -0.8184  -5.4334  -1.4406
 921  H33  H  HCR6  0   0.261  -2.4451  -4.8548  -3.2204
 921  H34  H  HCR6  0   0.268  -4.1601  -3.1241  -2.8185
 921  H35  H  HCR6  0   0.279  -2.2848  -0.3991  -0.6125
 921  C17  C  C     0   0.665  -0.5124   0.9683   0.8653
 921  C1   C  CH3   0  -0.563   0.5670   2.1800  -0.9899

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 921  C10  C9   single    1.525  0.020  1.525
 921  C10  C3   single    1.527  0.020  1.527
 921  C35  C34  aromatic  1.388  0.020  1.388
 921  C35  C36  aromatic  1.388  0.020  1.388
 921  C20  N19  single    1.464  0.020  1.464
 921  C20  C21  single    1.496  0.020  1.496
 921  C9   C7   single    1.533  0.020  1.533
 921  C34  C33  aromatic  1.389  0.020  1.389
 921  N19  C17  single    1.407  0.020  1.407
 921  N19  C25  single    1.402  0.020  1.402
 921  C1   N2   single    1.450  0.020  1.450
 921  C17  N2   single    1.355  0.020  1.355
 921  C17  O18  double    1.221  0.020  1.221
 921  C36  C31  aromatic  1.388  0.020  1.388
 921  N2   C3   single    1.461  0.020  1.461
 921  C3   C5   single    1.529  0.020  1.529
 921  C21  C22  double    1.335  0.020  1.335
 921  C37  C25  aromatic  1.396  0.020  1.396
 921  C37  C29  aromatic  1.384  0.020  1.384
 921  C33  C32  aromatic  1.387  0.020  1.387
 921  C7   C11  single    1.504  0.020  1.504
 921  C7   C6   single    1.531  0.020  1.531
 921  C25  C26  aromatic  1.393  0.020  1.393
 921  C31  C32  aromatic  1.391  0.020  1.391
 921  C31  O30  single    1.368  0.020  1.368
 921  C23  C22  single    1.501  0.020  1.501
 921  C22  C24  single    1.499  0.020  1.499
 921  C16  C11  aromatic  1.393  0.020  1.393
 921  C16  C15  aromatic  1.385  0.020  1.385
 921  C11  C12  aromatic  1.391  0.020  1.391
 921  C5   C6   single    1.525  0.020  1.525
 921  O30  C29  single    1.366  0.020  1.366
 921  C29  C28  aromatic  1.390  0.020  1.390
 921  C15  N14  aromatic  1.329  0.020  1.329
 921  C12  C13  aromatic  1.387  0.020  1.387
 921  C26  C27  aromatic  1.389  0.020  1.389
 921  N14  C13  aromatic  1.327  0.020  1.327
 921  C28  C27  aromatic  1.385  0.020  1.385
 921  C5   H1   single    0.970  0.020  1.090
 921  C5   H2   single    0.970  0.020  1.090
 921  C6   H3   single    0.970  0.020  1.090
 921  C6   H4   single    0.970  0.020  1.090
 921  C7   H5   single    0.970  0.020  1.090
 921  C10  H6   single    0.970  0.020  1.090
 921  C10  H7   single    0.970  0.020  1.090
 921  C13  H8   single    0.930  0.020  1.080
 921  C15  H9   single    0.930  0.020  1.080
 921  C20  H10  single    0.970  0.020  1.090
 921  C20  H11  single    0.970  0.020  1.090
 921  C21  H12  single    0.930  0.020  1.080
 921  C24  H13  single    0.970  0.020  1.090
 921  C24  H14  single    0.970  0.020  1.090
 921  C24  H15  single    0.970  0.020  1.090
 921  C26  H16  single    0.930  0.020  1.080
 921  C28  H17  single    0.930  0.020  1.080
 921  C1   H18  single    0.970  0.020  1.090
 921  C1   H19  single    0.970  0.020  1.090
 921  C1   H20  single    0.970  0.020  1.090
 921  C3   H21  single    0.970  0.020  1.090
 921  C9   H22  single    0.970  0.020  1.090
 921  C9   H23  single    0.970  0.020  1.090
 921  C12  H24  single    0.930  0.020  1.080
 921  C16  H25  single    0.930  0.020  1.080
 921  C23  H26  single    0.970  0.020  1.090
 921  C23  H27  single    0.970  0.020  1.090
 921  C23  H28  single    0.970  0.020  1.090
 921  C27  H29  single    0.930  0.020  1.080
 921  C32  H30  single    0.930  0.020  1.080
 921  C33  H31  single    0.930  0.020  1.080
 921  C34  H32  single    0.930  0.020  1.080
 921  C35  H33  single    0.930  0.020  1.080
 921  C36  H34  single    0.930  0.020  1.080
 921  C37  H35  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 921  H2   C5   H1   106.98  3.000
 921  H2   C5   C3   109.43  3.000
 921  H1   C5   C3   109.94  3.000
 921  H2   C5   C6   109.98  3.000
 921  H1   C5   C6   109.10  3.000
 921  C3   C5   C6   111.32  3.000
 921  H4   C6   H3   106.67  3.000
 921  H4   C6   C7   109.99  3.000
 921  H3   C6   C7   109.72  3.000
 921  H4   C6   C5   109.66  3.000
 921  H3   C6   C5   109.47  3.000
 921  C7   C6   C5   111.23  3.000
 921  H5   C7   C11  107.64  3.000
 921  H5   C7   C9   107.51  3.000
 921  C11  C7   C9   111.26  3.000
 921  H5   C7   C6   107.69  3.000
 921  C11  C7   C6   112.27  3.000
 921  C9   C7   C6   110.26  3.000
 921  H7   C10  H6   107.07  3.000
 921  H7   C10  C9   109.86  3.000
 921  H6   C10  C9   108.73  3.000
 921  H7   C10  C3   109.71  3.000
 921  H6   C10  C3   110.83  3.000
 921  C9   C10  C3   110.57  3.000
 921  H8   C13  N14  116.59  3.000
 921  H8   C13  C12  119.80  3.000
 921  N14  C13  C12  123.61  3.000
 921  H9   C15  C16  119.77  3.000
 921  H9   C15  N14  116.48  3.000
 921  C16  C15  N14  123.75  3.000
 921  H11  C20  H10  104.96  3.000
 921  H11  C20  N19  110.23  3.000
 921  H10  C20  N19  107.67  3.000
 921  H11  C20  C21  112.12  3.000
 921  H10  C20  C21  109.82  3.000
 921  N19  C20  C21  111.74  3.000
 921  H12  C21  C22  117.90  3.000
 921  H12  C21  C20  114.48  3.000
 921  C22  C21  C20  127.62  3.000
 921  C23  C22  C24  114.11  3.000
 921  C24  C22  C21  125.23  3.000
 921  C23  C22  C21  120.66  3.000
 921  H15  C24  H14  107.96  3.000
 921  H15  C24  H13  107.42  3.000
 921  H14  C24  H13  106.43  3.000
 921  H15  C24  C22  114.22  3.000
 921  H14  C24  C22  110.23  3.000
 921  H13  C24  C22  110.24  3.000
 921  H16  C26  C27  119.01  3.000
 921  H16  C26  C25  121.25  3.000
 921  C27  C26  C25  119.73  3.000
 921  H17  C28  C29  120.42  3.000
 921  H17  C28  C27  121.16  3.000
 921  C29  C28  C27  118.42  3.000
 921  C3   N2   C1   117.43  3.000
 921  C3   N2   C17  118.29  3.000
 921  C1   N2   C17  122.94  3.000
 921  H21  C3   N2   106.83  3.000
 921  H21  C3   C10  107.22  3.000
 921  N2   C3   C10  111.67  3.000
 921  H21  C3   C5   107.72  3.000
 921  N2   C3   C5   111.77  3.000
 921  C10  C3   C5   111.34  3.000
 921  H23  C9   H22  106.65  3.000
 921  H23  C9   C10  109.69  3.000
 921  H22  C9   C10  109.75  3.000
 921  H23  C9   C7   109.89  3.000
 921  H22  C9   C7   109.55  3.000
 921  C10  C9   C7   111.21  3.000
 921  C16  C11  C12  116.65  3.000
 921  C12  C11  C7   121.28  3.000
 921  C16  C11  C7   122.06  3.000
 921  H24  C12  C11  120.75  3.000
 921  H24  C12  C13  119.65  3.000
 921  C11  C12  C13  119.60  3.000
 921  C15  N14  C13  116.96  3.000
 921  H25  C16  C11  121.41  3.000
 921  H25  C16  C15  119.17  3.000
 921  C11  C16  C15  119.42  3.000
 921  C25  N19  C20  118.85  3.000
 921  C25  N19  C17  116.69  3.000
 921  C20  N19  C17  119.14  3.000
 921  H28  C23  H27  108.11  3.000
 921  H28  C23  H26  108.17  3.000
 921  H27  C23  H26  106.43  3.000
 921  H28  C23  C22  112.33  3.000
 921  H27  C23  C22  110.92  3.000
 921  H26  C23  C22  110.64  3.000
 921  C37  C25  N19  118.18  3.000
 921  C37  C25  C26  119.13  3.000
 921  N19  C25  C26  122.67  3.000
 921  H29  C27  C28  119.42  3.000
 921  H29  C27  C26  119.13  3.000
 921  C28  C27  C26  121.43  3.000
 921  C37  C29  O30  121.82  3.000
 921  O30  C29  C28  117.13  3.000
 921  C37  C29  C28  120.96  3.000
 921  C31  O30  C29  120.29  3.000
 921  C36  C31  C32  120.55  3.000
 921  C32  C31  O30  122.39  3.000
 921  C36  C31  O30  117.00  3.000
 921  H30  C32  C33  119.88  3.000
 921  H30  C32  C31  120.88  3.000
 921  C33  C32  C31  119.24  3.000
 921  H31  C33  C34  120.09  3.000
 921  H31  C33  C32  119.15  3.000
 921  C34  C33  C32  120.76  3.000
 921  H32  C34  C35  120.39  3.000
 921  H32  C34  C33  120.20  3.000
 921  C35  C34  C33  119.41  3.000
 921  H33  C35  C36  119.35  3.000
 921  H33  C35  C34  120.18  3.000
 921  C36  C35  C34  120.47  3.000
 921  H34  C36  C35  120.58  3.000
 921  H34  C36  C31  119.86  3.000
 921  C35  C36  C31  119.57  3.000
 921  H35  C37  C29  120.02  3.000
 921  H35  C37  C25  119.77  3.000
 921  C29  C37  C25  120.22  3.000
 921  N19  C17  O18  121.32  3.000
 921  O18  C17  N2   123.23  3.000
 921  N19  C17  N2   115.45  3.000
 921  H20  C1   H19  107.08  3.000
 921  H20  C1   H18  108.55  3.000
 921  H19  C1   H18  107.85  3.000
 921  H20  C1   N2   110.57  3.000
 921  H19  C1   N2   109.71  3.000
 921  H18  C1   N2   112.88  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 921  CONST_01  C16  C11  C12  C13     0.00   0.0  0
 921  CONST_02  C16  C15  N14  C13     0.00   0.0  0
 921  CONST_03  C12  C11  C16  C15     0.00   0.0  0
 921  CONST_04  C12  C13  N14  C15     0.00   0.0  0
 921  CONST_05  C29  C37  C25  C26     0.00   0.0  0
 921  CONST_06  C29  C28  C27  C26     0.00   0.0  0
 921  CONST_07  C25  C37  C29  C28     0.00   0.0  0
 921  CONST_08  C25  C26  C27  C28     0.00   0.0  0
 921  CONST_09  N14  C15  C16  C11     0.00   0.0  0
 921  CONST_10  N14  C13  C12  C11     0.00   0.0  0
 921  CONST_11  C37  C25  C26  C27     0.00   0.0  0
 921  CONST_12  C37  C29  C28  C27     0.00   0.0  0
 921  CONST_13  C34  C35  C36  C31     0.00   0.0  0
 921  CONST_14  C34  C33  C32  C31     0.00   0.0  0
 921  CONST_15  C35  C34  C33  C32     0.00   0.0  0
 921  CONST_16  C35  C36  C31  C32     0.00   0.0  0
 921  CONST_17  C36  C35  C34  C33     0.00   0.0  0
 921  CONST_18  C36  C31  C32  C33     0.00   0.0  0
 921  CONST_19  C15  C16  C11  C7    180.00   0.0  0
 921  CONST_20  C13  C12  C11  C7    180.00   0.0  0
 921  CONST_21  C29  C37  C25  N19   180.00   0.0  0
 921  CONST_22  C27  C26  C25  N19   180.00   0.0  0
 921  CONST_23  O30  C29  C37  C25   180.00   0.0  0
 921  CONST_24  O30  C29  C28  C27   180.00   0.0  0
 921  CONST_25  C35  C36  C31  O30   180.00   0.0  0
 921  CONST_26  C33  C32  C31  O30   180.00   0.0  0
 921  CONST_27  H25  C16  C11  C7      0.00   0.0  0
 921  CONST_28  H24  C12  C11  C7      0.00   0.0  0
 921  CONST_29  H9   C15  N14  C13   180.00   0.0  0
 921  CONST_30  H8   C13  N14  C15   180.00   0.0  0
 921  CONST_31  H35  C37  C25  C26   180.00   0.0  0
 921  CONST_32  H17  C28  C27  C26   180.00   0.0  0
 921  CONST_33  H16  C26  C27  C28   180.00   0.0  0
 921  CONST_34  H29  C27  C26  C25   180.00   0.0  0
 921  CONST_35  H33  C35  C36  C31   180.00   0.0  0
 921  CONST_36  H31  C33  C32  C31   180.00   0.0  0
 921  CONST_37  H32  C34  C33  C32   180.00   0.0  0
 921  CONST_38  H34  C36  C31  C32   180.00   0.0  0
 921  CONST_39  H30  C32  C33  C34   180.00   0.0  0
 921  CONST_44  O18  C17  N2   C3      0.00   0.0  0
 921  CONST_47  N19  C17  N2   C3    180.00   0.0  0
 921  Var_01    C3   C10  C9   C7     56.92  30.0  1
 921  Var_02    C3   C5   C6   C7    -55.43  30.0  1
 921  Var_03    C36  C31  O30  C29  -142.30  30.0  3
 921  Var_04    C37  C29  O30  C31    35.98  30.0  2
 921  Var_05    C25  N19  C20  C21   -65.18  30.0  3
 921  Var_06    H18  C1   N2   C3    -87.07  30.0  3
 921  Var_07    C23  C22  C21  C20   179.50   0.0  2
 921  Var_08    N19  C20  C21  C22   128.38  30.0  2
 921  Var_09    H26  C23  C22  C21   121.72  30.0  3
 921  Var_10    H13  C24  C22  C21   121.59  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 921  chir_01  C7  C9  C11  C6   negativ
 921  chir_02  C3  N2  C5   C10  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 921  plan-1  C20  0.020
 921  plan-1  C21  0.020
 921  plan-1  C22  0.020
 921  plan-1  C24  0.020
 921  plan-1  C23  0.020
 921  plan-1  H12  0.020
 921  plan-2  C7   0.020
 921  plan-2  C13  0.020
 921  plan-2  C15  0.020
 921  plan-2  C11  0.020
 921  plan-2  C12  0.020
 921  plan-2  N14  0.020
 921  plan-2  C16  0.020
 921  plan-2  H8   0.020
 921  plan-2  H9   0.020
 921  plan-2  H24  0.020
 921  plan-2  H25  0.020
 921  plan-3  O30  0.020
 921  plan-3  C31  0.020
 921  plan-3  C32  0.020
 921  plan-3  C33  0.020
 921  plan-3  C34  0.020
 921  plan-3  C35  0.020
 921  plan-3  C36  0.020
 921  plan-3  H30  0.020
 921  plan-3  H31  0.020
 921  plan-3  H32  0.020
 921  plan-3  H33  0.020
 921  plan-3  H34  0.020
 921  plan-4  C26  0.020
 921  plan-4  C28  0.020
 921  plan-4  N19  0.020
 921  plan-4  C25  0.020
 921  plan-4  C27  0.020
 921  plan-4  C29  0.020
 921  plan-4  O30  0.020
 921  plan-4  C37  0.020
 921  plan-4  H16  0.020
 921  plan-4  H17  0.020
 921  plan-4  H29  0.020
 921  plan-4  H35  0.020
 921  plan-5  C20  0.020
 921  plan-5  N2   0.020
 921  plan-5  C3   0.020
 921  plan-5  O18  0.020
 921  plan-5  N19  0.020
 921  plan-5  C25  0.020
 921  plan-5  C17  0.020
 921  plan-5  C1   0.020

