# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 03:16:01 2021
#   Inital geometry file: a 155 line input string
#   Ligand name: (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\[C@@H](N1[C@@H]([C@@H](O[C@@H](Cc2ccc(F)cc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(O)=O
#
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
 1MQ  1MQ  '(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid'  ligand  60  36  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1MQ
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
 1MQ  C3   C   CR16  0  -0.276   5.4807  -13.1629  56.9032
 1MQ  C2   C   CR16  0  -0.197   6.8045  -13.5546  57.0048
 1MQ  C1   C   CR6   0  -0.056   7.5717  -13.6240  55.8522
 1MQ  CL1  CL  CL    0  -0.133   9.2345  -14.1055  55.9615
 1MQ  C4   C   CR16  0  -0.195   7.0343  -13.3064  54.6162
 1MQ  C5   C   CR16  0  -0.309   5.7041  -12.9180  54.5355
 1MQ  C6   C   CR6   0   0.180   4.9132  -12.8450  55.6742
 1MQ  C7   C   CR16  0  -0.173   3.4549  -12.4614  55.6183
 1MQ  N1   N   NR6   0  -0.485   3.1963  -11.3994  54.6579
 1MQ  C8   C   CH1   0  -0.201   3.6504  -10.0350  54.9357
 1MQ  C9   C   CR6   0   0.550   2.7070  -11.6226  53.4237
 1MQ  O1   O   O     0  -0.491   2.5681  -10.7157  52.6149
 1MQ  C10  C   CR16  0  -0.094   2.2950  -13.0359  53.0425
 1MQ  C11  C   CH2   0  -0.569   0.7749  -13.0911  52.8106
 1MQ  C12  C   CR6   0   0.137   0.3470  -14.4542  52.3522
 1MQ  C13  C   CR16  0  -0.282  -0.0441  -15.4286  53.2663
 1MQ  C14  C   CR16  0  -0.398  -0.4021  -16.7039  52.8522
 1MQ  C15  C   CR6   0   0.510  -0.3590  -16.9947  51.5027
 1MQ  C16  C   CR16  0  -0.396   0.0222  -16.0570  50.5629
 1MQ  C17  C   CR16  0  -0.289   0.3744  -14.7879  51.0005
 1MQ  O2   O   O     0  -0.472   2.7278  -14.0150  53.9492
 1MQ  C18  C   CR16  0  -0.009   2.5347  -13.6463  55.2873
 1MQ  C19  C   CR6   0   0.083   2.8009  -14.8259  56.1774
 1MQ  C20  C   CR16  0  -0.305   2.1875  -14.8876  57.4230
 1MQ  C21  C   CR16  0  -0.199   2.4496  -15.9305  58.2988
 1MQ  C22  C   CR6   0  -0.050   3.3337  -16.9237  57.9105
 1MQ  CL2  CL  CL    0  -0.130   3.6700  -18.2365  58.9919
 1MQ  C23  C   CR16  0  -0.195   3.9514  -16.8876  56.6702
 1MQ  C24  C   CR16  0  -0.281   3.6837  -15.8349  55.8093
 1MQ  C25  C   C1    0  -0.285   4.0732   -9.8504  56.3654
 1MQ  C26  C   C     0   0.538   2.5555   -9.0163  54.6520
 1MQ  O3   O   O     0  -0.436   2.7742   -7.9197  54.2058
 1MQ  O4   O   OH1   0  -0.585   1.3680   -9.4312  55.0632
 1MQ  C27  C   C1    0  -0.168   5.3373   -9.6347  56.7115
 1MQ  C28  C   CH3   0  -0.713   5.8183   -9.4533  58.1085
 1MQ  F1   F   F     0  -0.318  -0.7056  -18.2265  51.0909
 1MQ  H1   H   HCR6  0   0.259   4.8811  -13.0971  57.8028
 1MQ  H2   H   HCR6  0   0.277   7.2309  -13.7970  57.9686
 1MQ  H3   H   HCR6  0   0.279   7.6415  -13.3575  53.7226
 1MQ  H4   H   HCR6  0   0.257   5.3097  -12.6575  53.5620
 1MQ  H5   H   HCR6  0   0.294   3.1548  -12.1058  56.6072
 1MQ  H6   H   HCH1  0   0.298   4.4928   -9.7894  54.2831
 1MQ  H7   H   HCR6  0   0.304   2.7964  -13.2583  52.0960
 1MQ  H8   H   HCH2  0   0.281   0.5196  -12.3402  52.0621
 1MQ  H9   H   HCH2  0   0.274   0.2453  -12.8157  53.7266
 1MQ  H10  H   HCR6  0   0.250  -0.0826  -15.1924  54.3226
 1MQ  H11  H   HCR6  0   0.278  -0.7086  -17.4557  53.5677
 1MQ  H12  H   HCR6  0   0.278   0.0401  -16.3080  49.5103
 1MQ  H13  H   HCR6  0   0.260   0.6710  -14.0449  50.2696
 1MQ  H14  H   HCR6  0   0.264   1.5024  -13.3074  55.4587
 1MQ  H15  H   HCR6  0   0.265   1.4910  -14.1130  57.7219
 1MQ  H16  H   HCR6  0   0.281   1.9641  -15.9680  59.2644
 1MQ  H17  H   HCR6  0   0.279   4.6390  -17.6690  56.3762
 1MQ  H18  H   HCR6  0   0.263   4.1796  -15.8099  54.8489
 1MQ  H19  H   H     0   0.276   3.2987   -9.8918  57.1263
 1MQ  H20  H   HOH1  0   0.485   0.7049   -8.7398  54.9173
 1MQ  H21  H   H     0   0.251   6.0956   -9.6107  55.9337
 1MQ  H22  H   HCH3  0   0.247   6.3161   -8.4889  58.2269
 1MQ  H23  H   HCH3  0   0.241   5.0071   -9.5147  58.8326
 1MQ  H24  H   HCH3  0   0.244   6.5579  -10.2183  58.3547

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
 1MQ  C16  C17  aromatic  1.388  0.020  1.388
 1MQ  C16  C15  aromatic  1.381  0.020  1.381
 1MQ  C17  C12  aromatic  1.393  0.020  1.393
 1MQ  F1   C15  single    1.344  0.020  1.344
 1MQ  C15  C14  aromatic  1.381  0.020  1.381
 1MQ  C12  C11  single    1.500  0.020  1.500
 1MQ  C12  C13  aromatic  1.392  0.020  1.392
 1MQ  C11  C10  single    1.539  0.020  1.539
 1MQ  C14  C13  aromatic  1.388  0.020  1.388
 1MQ  O1   C9   double    1.223  0.020  1.223
 1MQ  C10  C9   single    1.521  0.020  1.521
 1MQ  C10  O2   single    1.403  0.020  1.403
 1MQ  C9   N1   single    1.346  0.020  1.346
 1MQ  O2   C18  single    1.401  0.020  1.401
 1MQ  C5   C4   aromatic  1.388  0.020  1.388
 1MQ  C5   C6   aromatic  1.388  0.020  1.388
 1MQ  N1   C8   single    1.465  0.020  1.465
 1MQ  N1   C7   single    1.455  0.020  1.455
 1MQ  C4   C1   aromatic  1.385  0.020  1.385
 1MQ  C18  C7   single    1.536  0.020  1.536
 1MQ  C18  C19  single    1.501  0.020  1.501
 1MQ  C8   C26  single    1.522  0.020  1.522
 1MQ  C8   C25  single    1.502  0.020  1.502
 1MQ  O3   C26  double    1.204  0.020  1.204
 1MQ  C24  C19  aromatic  1.390  0.020  1.390
 1MQ  C24  C23  aromatic  1.386  0.020  1.386
 1MQ  C7   C6   single    1.509  0.020  1.509
 1MQ  C6   C3   aromatic  1.391  0.020  1.391
 1MQ  C27  C25  double    1.328  0.020  1.328
 1MQ  C27  C28  single    1.489  0.020  1.489
 1MQ  C26  O4   single    1.323  0.020  1.323
 1MQ  C19  C20  aromatic  1.390  0.020  1.390
 1MQ  C1   CL1  single    1.735  0.020  1.735
 1MQ  C1   C2   aromatic  1.386  0.020  1.386
 1MQ  C23  C22  aromatic  1.386  0.020  1.386
 1MQ  C3   C2   aromatic  1.384  0.020  1.384
 1MQ  C20  C21  aromatic  1.387  0.020  1.387
 1MQ  C22  C21  aromatic  1.385  0.020  1.385
 1MQ  C22  CL2  single    1.734  0.020  1.734
 1MQ  C3   H1   single    0.930  0.020  1.080
 1MQ  C2   H2   single    0.930  0.020  1.080
 1MQ  C4   H3   single    0.930  0.020  1.080
 1MQ  C5   H4   single    0.930  0.020  1.080
 1MQ  C7   H5   single    0.970  0.020  1.090
 1MQ  C8   H6   single    0.970  0.020  1.090
 1MQ  C10  H7   single    0.970  0.020  1.090
 1MQ  C11  H8   single    0.970  0.020  1.090
 1MQ  C11  H9   single    0.970  0.020  1.090
 1MQ  C13  H10  single    0.930  0.020  1.080
 1MQ  C14  H11  single    0.930  0.020  1.080
 1MQ  C16  H12  single    0.930  0.020  1.080
 1MQ  C17  H13  single    0.930  0.020  1.080
 1MQ  C18  H14  single    0.970  0.020  1.090
 1MQ  C20  H15  single    0.930  0.020  1.080
 1MQ  C21  H16  single    0.930  0.020  1.080
 1MQ  C23  H17  single    0.930  0.020  1.080
 1MQ  C24  H18  single    0.930  0.020  1.080
 1MQ  C25  H19  single    0.930  0.020  1.080
 1MQ  O4   H20  single    0.850  0.020  0.980
 1MQ  C27  H21  single    0.930  0.020  1.080
 1MQ  C28  H22  single    0.970  0.020  1.090
 1MQ  C28  H23  single    0.970  0.020  1.090
 1MQ  C28  H24  single    0.970  0.020  1.090

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
 1MQ  H1   C3   C6   119.62  3.000
 1MQ  H1   C3   C2   119.06  3.000
 1MQ  C6   C3   C2   121.32  3.000
 1MQ  H2   C2   C1   120.77  3.000
 1MQ  H2   C2   C3   120.39  3.000
 1MQ  C1   C2   C3   118.84  3.000
 1MQ  C4   C1   CL1  119.47  3.000
 1MQ  CL1  C1   C2   119.47  3.000
 1MQ  C4   C1   C2   121.06  3.000
 1MQ  H3   C4   C5   120.21  3.000
 1MQ  H3   C4   C1   120.58  3.000
 1MQ  C5   C4   C1   119.21  3.000
 1MQ  H4   C5   C6   121.17  3.000
 1MQ  H4   C5   C4   117.97  3.000
 1MQ  C6   C5   C4   120.86  3.000
 1MQ  C7   C6   C5   122.24  3.000
 1MQ  C7   C6   C3   119.03  3.000
 1MQ  C5   C6   C3   118.71  3.000
 1MQ  H5   C7   C18  106.34  3.000
 1MQ  H5   C7   N1   108.12  3.000
 1MQ  C18  C7   N1   108.32  3.000
 1MQ  H5   C7   C6   108.34  3.000
 1MQ  C18  C7   C6   113.00  3.000
 1MQ  N1   C7   C6   112.45  3.000
 1MQ  C9   N1   C8   116.17  3.000
 1MQ  C8   N1   C7   119.97  3.000
 1MQ  C9   N1   C7   123.28  3.000
 1MQ  H6   C8   C26  107.02  3.000
 1MQ  H6   C8   C25  108.88  3.000
 1MQ  C26  C8   C25  107.31  3.000
 1MQ  H6   C8   N1   109.57  3.000
 1MQ  C25  C8   N1   112.47  3.000
 1MQ  C26  C8   N1   111.41  3.000
 1MQ  C10  C9   O1   119.51  3.000
 1MQ  C10  C9   N1   118.84  3.000
 1MQ  O1   C9   N1   121.64  3.000
 1MQ  H7   C10  O2   106.02  3.000
 1MQ  H7   C10  C11  108.37  3.000
 1MQ  O2   C10  C11  112.16  3.000
 1MQ  H7   C10  C9   106.36  3.000
 1MQ  O2   C10  C9   113.77  3.000
 1MQ  C11  C10  C9   109.80  3.000
 1MQ  H9   C11  H8   106.75  3.000
 1MQ  H9   C11  C12  110.28  3.000
 1MQ  H8   C11  C12  110.43  3.000
 1MQ  H9   C11  C10  110.08  3.000
 1MQ  H8   C11  C10  108.06  3.000
 1MQ  C12  C11  C10  111.12  3.000
 1MQ  C17  C12  C13  118.37  3.000
 1MQ  C13  C12  C11  121.02  3.000
 1MQ  C17  C12  C11  120.57  3.000
 1MQ  H10  C13  C14  118.84  3.000
 1MQ  H10  C13  C12  119.85  3.000
 1MQ  C14  C13  C12  121.32  3.000
 1MQ  H11  C14  C15  120.57  3.000
 1MQ  H11  C14  C13  120.94  3.000
 1MQ  C15  C14  C13  118.49  3.000
 1MQ  F1   C15  C16  119.00  3.000
 1MQ  F1   C15  C14  118.96  3.000
 1MQ  C16  C15  C14  122.04  3.000
 1MQ  H12  C16  C17  120.97  3.000
 1MQ  H12  C16  C15  120.59  3.000
 1MQ  C17  C16  C15  118.44  3.000
 1MQ  H13  C17  C16  118.93  3.000
 1MQ  H13  C17  C12  119.72  3.000
 1MQ  C16  C17  C12  121.35  3.000
 1MQ  C18  O2   C10  113.02  3.000
 1MQ  H14  C18  C19  108.42  3.000
 1MQ  H14  C18  O2   111.05  3.000
 1MQ  C19  C18  O2   109.57  3.000
 1MQ  H14  C18  C7   106.91  3.000
 1MQ  C19  C18  C7   111.84  3.000
 1MQ  O2   C18  C7   109.03  3.000
 1MQ  C24  C19  C20  119.04  3.000
 1MQ  C20  C19  C18  119.20  3.000
 1MQ  C24  C19  C18  121.72  3.000
 1MQ  H15  C20  C21  119.00  3.000
 1MQ  H15  C20  C19  119.94  3.000
 1MQ  C21  C20  C19  121.06  3.000
 1MQ  H16  C21  C22  120.80  3.000
 1MQ  H16  C21  C20  120.34  3.000
 1MQ  C22  C21  C20  118.86  3.000
 1MQ  C23  C22  CL2  119.43  3.000
 1MQ  CL2  C22  C21  119.46  3.000
 1MQ  C23  C22  C21  121.11  3.000
 1MQ  H17  C23  C24  120.18  3.000
 1MQ  H17  C23  C22  120.52  3.000
 1MQ  C24  C23  C22  119.31  3.000
 1MQ  H18  C24  C23  118.73  3.000
 1MQ  H18  C24  C19  120.64  3.000
 1MQ  C23  C24  C19  120.63  3.000
 1MQ  H19  C25  C27  120.14  3.000
 1MQ  H19  C25  C8   117.47  3.000
 1MQ  C27  C25  C8   122.39  3.000
 1MQ  O4   C26  O3   124.31  3.000
 1MQ  O4   C26  C8   112.19  3.000
 1MQ  O3   C26  C8   123.23  3.000
 1MQ  H20  O4   C26  110.09  3.000
 1MQ  H21  C27  C28  116.33  3.000
 1MQ  H21  C27  C25  118.77  3.000
 1MQ  C28  C27  C25  124.88  3.000
 1MQ  H24  C28  H23  108.36  3.000
 1MQ  H24  C28  H22  106.59  3.000
 1MQ  H23  C28  H22  108.49  3.000
 1MQ  H24  C28  C27  110.19  3.000
 1MQ  H23  C28  C27  112.11  3.000
 1MQ  H22  C28  C27  110.90  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
 1MQ  CONST_01  C4   C5   C6   C3      0.00   0.0  0
 1MQ  CONST_02  C4   C1   C2   C3      0.00   0.0  0
 1MQ  CONST_03  C5   C4   C1   C2      0.00   0.0  0
 1MQ  CONST_04  C5   C6   C3   C2      0.00   0.0  0
 1MQ  CONST_05  C6   C5   C4   C1      0.00   0.0  0
 1MQ  CONST_06  C6   C3   C2   C1      0.00   0.0  0
 1MQ  CONST_07  C15  C16  C17  C12     0.00   0.0  0
 1MQ  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 1MQ  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 1MQ  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 1MQ  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 1MQ  CONST_12  C17  C12  C13  C14     0.00   0.0  0
 1MQ  CONST_13  C22  C23  C24  C19     0.00   0.0  0
 1MQ  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 1MQ  CONST_15  C23  C24  C19  C20     0.00   0.0  0
 1MQ  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 1MQ  CONST_17  C24  C19  C20  C21     0.00   0.0  0
 1MQ  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 1MQ  CONST_19  C7   C6   C3   C2    180.00   0.0  0
 1MQ  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 1MQ  CONST_21  C23  C24  C19  C18   180.00   0.0  0
 1MQ  CONST_22  C21  C20  C19  C18   180.00   0.0  0
 1MQ  CONST_23  C10  C9   N1   C7      0.00   0.0  0
 1MQ  CONST_24  CL1  C1   C2   C3    180.00   0.0  0
 1MQ  CONST_25  C5   C4   C1   CL1   180.00   0.0  0
 1MQ  CONST_26  C16  C17  C12  C11   180.00   0.0  0
 1MQ  CONST_27  C14  C13  C12  C11   180.00   0.0  0
 1MQ  CONST_28  F1   C15  C14  C13   180.00   0.0  0
 1MQ  CONST_29  F1   C15  C16  C17   180.00   0.0  0
 1MQ  CONST_30  CL2  C22  C21  C20   180.00   0.0  0
 1MQ  CONST_31  C24  C23  C22  CL2   180.00   0.0  0
 1MQ  CONST_32  O1   C9   N1   C7    180.00   0.0  0
 1MQ  CONST_33  C10  C9   N1   C8    180.00   0.0  0
 1MQ  CONST_34  H4   C5   C6   C3    180.00   0.0  0
 1MQ  CONST_35  H3   C4   C1   C2    180.00   0.0  0
 1MQ  CONST_36  H1   C3   C2   C1    180.00   0.0  0
 1MQ  CONST_37  H2   C2   C1   C4    180.00   0.0  0
 1MQ  CONST_38  H12  C16  C17  C12   180.00   0.0  0
 1MQ  CONST_39  H11  C14  C13  C12   180.00   0.0  0
 1MQ  CONST_40  H13  C17  C12  C13   180.00   0.0  0
 1MQ  CONST_41  H10  C13  C14  C15   180.00   0.0  0
 1MQ  CONST_42  H18  C24  C19  C18     0.00   0.0  0
 1MQ  CONST_43  H15  C20  C19  C18     0.00   0.0  0
 1MQ  CONST_44  H17  C23  C24  C19   180.00   0.0  0
 1MQ  CONST_45  H16  C21  C20  C19   180.00   0.0  0
 1MQ  CONST_46  O1   C9   N1   C8      0.00   0.0  0
 1MQ  CONST_47  H20  O4   C26  C8    180.00   0.0  0
 1MQ  Var_01    C17  C12  C11  C10   -86.59  30.0  3
 1MQ  Var_02    C28  C27  C25  C8   -179.59   0.0  2
 1MQ  Var_03    H22  C28  C27  C25  -121.60  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
 1MQ  chir_01  C7   N1  C18  C6   negativ
 1MQ  chir_02  C8   N1  C25  C26  positiv
 1MQ  chir_03  C10  O2  C11  C9   negativ
 1MQ  chir_04  C18  O2  C19  C7   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
 1MQ  plan-1  C3   0.020
 1MQ  plan-1  C2   0.020
 1MQ  plan-1  C1   0.020
 1MQ  plan-1  CL1  0.020
 1MQ  plan-1  C4   0.020
 1MQ  plan-1  C5   0.020
 1MQ  plan-1  C6   0.020
 1MQ  plan-1  C7   0.020
 1MQ  plan-1  H1   0.020
 1MQ  plan-1  H2   0.020
 1MQ  plan-1  H3   0.020
 1MQ  plan-1  H4   0.020
 1MQ  plan-2  C11  0.020
 1MQ  plan-2  C12  0.020
 1MQ  plan-2  C13  0.020
 1MQ  plan-2  C14  0.020
 1MQ  plan-2  C15  0.020
 1MQ  plan-2  C16  0.020
 1MQ  plan-2  C17  0.020
 1MQ  plan-2  F1   0.020
 1MQ  plan-2  H10  0.020
 1MQ  plan-2  H11  0.020
 1MQ  plan-2  H12  0.020
 1MQ  plan-2  H13  0.020
 1MQ  plan-3  C18  0.020
 1MQ  plan-3  C19  0.020
 1MQ  plan-3  C20  0.020
 1MQ  plan-3  C21  0.020
 1MQ  plan-3  C22  0.020
 1MQ  plan-3  CL2  0.020
 1MQ  plan-3  C23  0.020
 1MQ  plan-3  C24  0.020
 1MQ  plan-3  H15  0.020
 1MQ  plan-3  H16  0.020
 1MQ  plan-3  H17  0.020
 1MQ  plan-3  H18  0.020
 1MQ  plan-4  C8   0.020
 1MQ  plan-4  C26  0.020
 1MQ  plan-4  O3   0.020
 1MQ  plan-4  O4   0.020
 1MQ  plan-4  H20  0.020
 1MQ  plan-5  C7   0.020
 1MQ  plan-5  N1   0.020
 1MQ  plan-5  C8   0.020
 1MQ  plan-5  C9   0.020
 1MQ  plan-5  O1   0.020
 1MQ  plan-5  C10  0.020
 1MQ  plan-6  C8   0.020
 1MQ  plan-6  C25  0.020
 1MQ  plan-6  C27  0.020
 1MQ  plan-6  C28  0.020
 1MQ  plan-6  H19  0.020
 1MQ  plan-6  H21  0.020

