# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:12:37 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)cc1
#
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
 5JM  5JM  '4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid'  ligand  57  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5JM
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
 5JM  N14  N   NH1    0  -0.741   -3.9540   0.5099   0.1820
 5JM  C18  C   CR6    0  -0.110   -7.9987  -0.6657   0.3106
 5JM  C17  C   CR16   0  -0.281   -7.0816  -1.4075  -0.4255
 5JM  C16  C   CR16   0  -0.305   -5.7399  -1.0605  -0.5019
 5JM  C15  C   CR6    0   0.366   -5.2834   0.0690   0.1775
 5JM  C19  C   CR16   0  -0.277   -7.5265   0.4593   0.9825
 5JM  C20  C   CR16   0  -0.341   -6.1947   0.8243   0.9194
 5JM  C21  C   C1     0  -0.382    1.7677  -0.7196   0.0999
 5JM  C22  C   C1     0  -0.227    2.9755  -0.4825   0.6099
 5JM  C23  C   CR6    0   0.135    4.1736  -1.2664   0.3085
 5JM  C24  C   CR6    0   0.293    5.4451  -0.6894   0.3507
 5JM  C11  C   CR16   0  -0.222    2.1179   2.9065  -1.6593
 5JM  C12  C   CR16   0  -0.306    0.9097   2.2615  -1.8820
 5JM  C27  C   CR6    0  -0.012    5.2381  -3.3606  -0.2268
 5JM  N2   N   NH1    0  -0.655   -0.4708  -0.0413  -0.3043
 5JM  O3   O   O      0  -0.476    0.6549   0.9223   1.4111
 5JM  C4   C   CH1    0  -0.223   -1.6102   0.8334  -0.2739
 5JM  C5   C   C      0   0.556   -2.8795   0.0097  -0.4656
 5JM  C6   C   CH2    0  -0.518   -1.5271   1.9095  -1.3842
 5JM  C7   C   CR6    0   0.134   -0.2562   2.6967  -1.2572
 5JM  C8   C   CR16   0  -0.295   -0.1947   3.8169  -0.4333
 5JM  C9   C   CR16   0  -0.244    1.0079   4.4762  -0.2226
 5JM  C10  C   CR16   0  -0.265    2.1713   4.0136  -0.8241
 5JM  O13  O   O      0  -0.459   -2.8876  -0.9742  -1.1821
 5JM  C25  C   CR16   0  -0.251    6.5917  -1.4289   0.1162
 5JM  C26  C   CR16   0  -0.229    6.4962  -2.7798  -0.1684
 5JM  C28  C   CR16   0  -0.280    4.0901  -2.6254   0.0089
 5JM  CL2  CL  CL     0  -0.102    5.0987  -5.0449  -0.5816
 5JM  N30  N   NR5    0  -0.403    5.5771   0.6962   0.6137
 5JM  C31  C   CR15   0   0.148    6.1557   1.3214   1.6441
 5JM  N32  N   N      0  -0.324    6.0690   2.6070   1.4364
 5JM  N33  N   N      0  -0.117    5.4348   2.7492   0.2688
 5JM  N34  N   N      0  -0.069    5.1363   1.6223  -0.2363
 5JM  H47  H   HNH1   0   0.419   -3.7871   1.3234   0.7555
 5JM  H49  H   HCR6   0   0.246   -7.4195  -2.2882  -0.9558
 5JM  H48  H   HCR6   0   0.275   -5.0681  -1.6685  -1.0849
 5JM  H50  H   HCR6   0   0.247   -8.2113   1.0591   1.5668
 5JM  H51  H   HCR6   0   0.265   -5.8541   1.7069   1.4493
 5JM  H52  H   H      0   0.283    1.6085  -1.5004  -0.6362
 5JM  H53  H   H      0   0.271    3.0885   0.3473   1.2992
 5JM  H45  H   HCR6   0   0.244    3.0202   2.5355  -2.1272
 5JM  H46  H   HCR6   0   0.246    0.8748   1.4000  -2.5384
 5JM  H38  H   HNH1   0   0.402   -0.4110  -0.6856  -1.0779
 5JM  H39  H   HCH1   0   0.295   -1.6195   1.3320   0.6964
 5JM  H41  H   HCH2   0   0.265   -1.5775   1.4173  -2.3586
 5JM  H40  H   HCH2   0   0.269   -2.3990   2.5625  -1.3066
 5JM  H42  H   HCR6   0   0.243   -1.0944   4.1721   0.0565
 5JM  H43  H   HCR6   0   0.249    1.0390   5.3461   0.4214
 5JM  H44  H   HCR6   0   0.247    3.1160   4.5091  -0.6412
 5JM  H54  H   HCR6   0   0.300    7.5618  -0.9508   0.1460
 5JM  H55  H   HCR6   0   0.298    7.3877  -3.3634  -0.3491
 5JM  H56  H   HCR6   0   0.293    3.1250  -3.1131  -0.0098
 5JM  H57  H   HCR5   0   0.335    6.5982   0.8212   2.4894
 5JM  O36  O   O      0  -0.595  -10.2053  -0.3474   1.0796
 5JM  O37  O   OC    -1  -0.595   -9.7975  -2.0814  -0.2602
 5JM  C35  C   C      0   0.394   -9.4635  -1.0672   0.3827
 5JM  C1   C   C      0   0.585    0.6149   0.1357   0.4784

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
 5JM  N32  C31  aromatic  1.305  0.020  1.305
 5JM  N32  N33  aromatic  1.336  0.020  1.336
 5JM  C31  N30  aromatic  1.337  0.020  1.337
 5JM  N33  N34  aromatic  1.270  0.020  1.270
 5JM  N30  N34  aromatic  1.332  0.020  1.332
 5JM  N30  C24  single    1.416  0.020  1.416
 5JM  C25  C24  aromatic  1.384  0.020  1.384
 5JM  C25  C26  aromatic  1.384  0.020  1.384
 5JM  C24  C23  aromatic  1.397  0.020  1.397
 5JM  C12  C11  aromatic  1.388  0.020  1.388
 5JM  C12  C7   aromatic  1.393  0.020  1.393
 5JM  O13  C5   double    1.217  0.020  1.217
 5JM  C26  C27  aromatic  1.387  0.020  1.387
 5JM  C6   C7   single    1.500  0.020  1.500
 5JM  C6   C4   single    1.548  0.020  1.548
 5JM  C23  C22  single    1.463  0.020  1.463
 5JM  C23  C28  aromatic  1.394  0.020  1.394
 5JM  C11  C10  aromatic  1.388  0.020  1.388
 5JM  C22  C21  double    1.332  0.020  1.332
 5JM  C7   C8   aromatic  1.392  0.020  1.392
 5JM  N2   C4   single    1.437  0.020  1.437
 5JM  N2   C1   single    1.350  0.020  1.350
 5JM  C27  C28  aromatic  1.384  0.020  1.384
 5JM  C27  CL2  single    1.727  0.020  1.727
 5JM  C5   C4   single    1.525  0.020  1.525
 5JM  C5   N14  single    1.351  0.020  1.351
 5JM  C16  C17  aromatic  1.388  0.020  1.388
 5JM  C16  C15  aromatic  1.395  0.020  1.395
 5JM  C10  C9   aromatic  1.389  0.020  1.389
 5JM  C17  C18  aromatic  1.390  0.020  1.390
 5JM  C21  C1   single    1.485  0.020  1.485
 5JM  C1   O3   double    1.221  0.020  1.221
 5JM  C8   C9   aromatic  1.388  0.020  1.388
 5JM  N14  C15  single    1.401  0.020  1.401
 5JM  C15  C20  aromatic  1.397  0.020  1.397
 5JM  O36  C35  deloc     1.247  0.020  1.247
 5JM  C18  C35  single    1.521  0.020  1.521
 5JM  C18  C19  aromatic  1.393  0.020  1.393
 5JM  C35  O37  deloc     1.246  0.020  1.246
 5JM  C20  C19  aromatic  1.382  0.020  1.382
 5JM  N14  H47  single    0.860  0.020  1.020
 5JM  C17  H49  single    0.930  0.020  1.080
 5JM  C16  H48  single    0.930  0.020  1.080
 5JM  C19  H50  single    0.930  0.020  1.080
 5JM  C20  H51  single    0.930  0.020  1.080
 5JM  C21  H52  single    0.930  0.020  1.080
 5JM  C22  H53  single    0.930  0.020  1.080
 5JM  C11  H45  single    0.930  0.020  1.080
 5JM  C12  H46  single    0.930  0.020  1.080
 5JM  N2   H38  single    0.860  0.020  1.020
 5JM  C4   H39  single    0.970  0.020  1.090
 5JM  C6   H41  single    0.970  0.020  1.090
 5JM  C6   H40  single    0.970  0.020  1.090
 5JM  C8   H42  single    0.930  0.020  1.080
 5JM  C9   H43  single    0.930  0.020  1.080
 5JM  C10  H44  single    0.930  0.020  1.080
 5JM  C25  H54  single    0.930  0.020  1.080
 5JM  C26  H55  single    0.930  0.020  1.080
 5JM  C28  H56  single    0.930  0.020  1.080
 5JM  C31  H57  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
 5JM  H47  N14  C5   116.07  3.000
 5JM  H47  N14  C15  114.36  3.000
 5JM  C5   N14  C15  129.57  3.000
 5JM  C35  C18  C19  121.13  3.000
 5JM  C19  C18  C17  117.56  3.000
 5JM  C35  C18  C17  121.31  3.000
 5JM  H49  C17  C16  118.58  3.000
 5JM  H49  C17  C18  119.19  3.000
 5JM  C16  C17  C18  122.23  3.000
 5JM  H48  C16  C15  121.09  3.000
 5JM  H48  C16  C17  119.43  3.000
 5JM  C15  C16  C17  119.47  3.000
 5JM  C20  C15  C16  118.88  3.000
 5JM  C20  C15  N14  116.57  3.000
 5JM  C16  C15  N14  124.54  3.000
 5JM  H50  C19  C20  119.22  3.000
 5JM  H50  C19  C18  119.59  3.000
 5JM  C20  C19  C18  121.19  3.000
 5JM  H51  C20  C19  119.68  3.000
 5JM  H51  C20  C15  119.65  3.000
 5JM  C19  C20  C15  120.66  3.000
 5JM  H52  C21  C1   118.28  3.000
 5JM  H52  C21  C22  121.39  3.000
 5JM  C1   C21  C22  120.25  3.000
 5JM  H53  C22  C23  117.10  3.000
 5JM  H53  C22  C21  118.29  3.000
 5JM  C23  C22  C21  124.62  3.000
 5JM  C28  C23  C24  117.62  3.000
 5JM  C28  C23  C22  121.16  3.000
 5JM  C24  C23  C22  121.18  3.000
 5JM  N30  C24  C25  118.47  3.000
 5JM  C25  C24  C23  121.88  3.000
 5JM  N30  C24  C23  119.64  3.000
 5JM  H45  C11  C10  120.11  3.000
 5JM  H45  C11  C12  119.82  3.000
 5JM  C10  C11  C12  120.06  3.000
 5JM  H46  C12  C7   119.56  3.000
 5JM  H46  C12  C11  119.66  3.000
 5JM  C7   C12  C11  120.77  3.000
 5JM  CL2  C27  C28  119.10  3.000
 5JM  CL2  C27  C26  119.36  3.000
 5JM  C28  C27  C26  121.54  3.000
 5JM  H38  N2   C4   116.89  3.000
 5JM  H38  N2   C1   118.73  3.000
 5JM  C4   N2   C1   123.07  3.000
 5JM  H39  C4   C6   108.69  3.000
 5JM  H39  C4   C5   110.58  3.000
 5JM  C6   C4   C5   109.26  3.000
 5JM  H39  C4   N2   107.69  3.000
 5JM  C5   C4   N2   109.18  3.000
 5JM  C6   C4   N2   111.43  3.000
 5JM  O13  C5   C4   121.07  3.000
 5JM  C4   C5   N14  113.69  3.000
 5JM  O13  C5   N14  125.20  3.000
 5JM  H40  C6   H41  107.21  3.000
 5JM  H40  C6   C7   110.89  3.000
 5JM  H41  C6   C7   110.54  3.000
 5JM  H40  C6   C4   108.77  3.000
 5JM  H41  C6   C4   108.89  3.000
 5JM  C7   C6   C4   110.45  3.000
 5JM  C8   C7   C6   120.65  3.000
 5JM  C8   C7   C12  118.70  3.000
 5JM  C6   C7   C12  120.48  3.000
 5JM  H42  C8   C9   119.67  3.000
 5JM  H42  C8   C7   119.63  3.000
 5JM  C9   C8   C7   120.70  3.000
 5JM  H43  C9   C10  120.07  3.000
 5JM  H43  C9   C8   119.80  3.000
 5JM  C10  C9   C8   120.13  3.000
 5JM  H44  C10  C9   120.36  3.000
 5JM  H44  C10  C11  120.04  3.000
 5JM  C9   C10  C11  119.61  3.000
 5JM  H54  C25  C26  119.93  3.000
 5JM  H54  C25  C24  120.12  3.000
 5JM  C26  C25  C24  119.94  3.000
 5JM  H55  C26  C25  120.31  3.000
 5JM  H55  C26  C27  121.00  3.000
 5JM  C25  C26  C27  118.69  3.000
 5JM  H56  C28  C27  119.86  3.000
 5JM  H56  C28  C23  119.79  3.000
 5JM  C27  C28  C23  120.32  3.000
 5JM  N34  N30  C31  108.05  3.000
 5JM  N34  N30  C24  122.05  3.000
 5JM  C31  N30  C24  129.86  3.000
 5JM  H57  C31  N32  127.55  3.000
 5JM  H57  C31  N30  124.43  3.000
 5JM  N32  C31  N30  108.01  3.000
 5JM  N33  N32  C31  105.98  3.000
 5JM  N34  N33  N32  111.38  3.000
 5JM  N33  N34  N30  106.57  3.000
 5JM  O37  C35  O36  126.78  3.000
 5JM  O37  C35  C18  116.64  3.000
 5JM  O36  C35  C18  116.57  3.000
 5JM  O3   C1   N2   123.63  3.000
 5JM  O3   C1   C21  122.72  3.000
 5JM  N2   C1   C21  113.65  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
 5JM  CONST_01  C15  C16  C17  C18    0.00   0.0  0
 5JM  CONST_02  C15  C20  C19  C18    0.00   0.0  0
 5JM  CONST_03  C20  C15  C16  C17    0.00   0.0  0
 5JM  CONST_04  C20  C19  C18  C17    0.00   0.0  0
 5JM  CONST_05  C19  C18  C17  C16    0.00   0.0  0
 5JM  CONST_06  C19  C20  C15  C16    0.00   0.0  0
 5JM  CONST_09  C26  C25  C24  C23    0.00   0.0  0
 5JM  CONST_10  C26  C27  C28  C23    0.00   0.0  0
 5JM  CONST_11  N32  C31  N30  C24  180.00   0.0  0
 5JM  CONST_12  N33  N34  N30  C24  180.00   0.0  0
 5JM  CONST_13  C27  C26  C25  C24    0.00   0.0  0
 5JM  CONST_14  C27  C28  C23  C24    0.00   0.0  0
 5JM  CONST_15  C8   C7   C12  C11    0.00   0.0  0
 5JM  CONST_16  C8   C9   C10  C11    0.00   0.0  0
 5JM  CONST_17  C9   C10  C11  C12    0.00   0.0  0
 5JM  CONST_18  C9   C8   C7   C12    0.00   0.0  0
 5JM  CONST_19  C10  C11  C12  C7     0.00   0.0  0
 5JM  CONST_20  C10  C9   C8   C7     0.00   0.0  0
 5JM  CONST_23  C28  C23  C24  C25    0.00   0.0  0
 5JM  CONST_24  C28  C27  C26  C25    0.00   0.0  0
 5JM  CONST_25  N30  C24  C25  C26  180.00   0.0  0
 5JM  CONST_26  N30  C24  C23  C28  180.00   0.0  0
 5JM  CONST_27  N33  N32  C31  N30    0.00   0.0  0
 5JM  CONST_28  N32  N33  N34  N30    0.00   0.0  0
 5JM  CONST_29  N34  N33  N32  C31    0.00   0.0  0
 5JM  CONST_30  N33  N34  N30  C31    0.00   0.0  0
 5JM  CONST_31  N34  N30  C31  N32    0.00   0.0  0
 5JM  CONST_32  C17  C16  C15  N14  180.00   0.0  0
 5JM  CONST_33  C19  C20  C15  N14  180.00   0.0  0
 5JM  CONST_34  C35  C18  C17  C16  180.00   0.0  0
 5JM  CONST_35  C35  C18  C19  C20  180.00   0.0  0
 5JM  CONST_36  N30  C24  C23  C22    0.00   0.0  0
 5JM  CONST_37  C25  C24  C23  C22  180.00   0.0  0
 5JM  CONST_38  C27  C28  C23  C22  180.00   0.0  0
 5JM  CONST_39  CL2  C27  C28  C23  180.00   0.0  0
 5JM  CONST_40  C6   C7   C12  C11  180.00   0.0  0
 5JM  CONST_41  C9   C8   C7   C6   180.00   0.0  0
 5JM  CONST_42  CL2  C27  C26  C25  180.00   0.0  0
 5JM  CONST_43  H48  C16  C17  C18  180.00   0.0  0
 5JM  CONST_44  H51  C20  C19  C18  180.00   0.0  0
 5JM  CONST_45  H50  C19  C18  C17  180.00   0.0  0
 5JM  CONST_46  H49  C17  C16  C15  180.00   0.0  0
 5JM  CONST_47  H54  C25  C24  C23  180.00   0.0  0
 5JM  CONST_48  H57  C31  N30  C24    0.00   0.0  0
 5JM  CONST_49  H55  C26  C25  C24  180.00   0.0  0
 5JM  CONST_50  H56  C28  C23  C24  180.00   0.0  0
 5JM  CONST_51  H43  C9   C10  C11  180.00   0.0  0
 5JM  CONST_52  H44  C10  C11  C12  180.00   0.0  0
 5JM  CONST_53  H42  C8   C7   C12  180.00   0.0  0
 5JM  CONST_54  H45  C11  C12  C7   180.00   0.0  0
 5JM  CONST_55  H46  C12  C7   C8   180.00   0.0  0
 5JM  CONST_56  C5   N14  C15  C16    0.00   0.0  0
 5JM  CONST_57  C5   N14  C15  C20  180.00   0.0  0
 5JM  CONST_58  H47  N14  C15  C16  180.00   0.0  0
 5JM  CONST_59  O13  C5   N14  C15    0.00   0.0  0
 5JM  CONST_60  C4   C5   N14  C15  180.00   0.0  0
 5JM  CONST_61  C4   N2   C1   C21  180.00   0.0  0
 5JM  CONST_62  C4   N2   C1   O3     0.00   0.0  0
 5JM  CONST_63  H38  N2   C1   C21    0.00   0.0  0
 5JM  Var_01    O36  C35  C18  C17  179.25  30.0  2
 5JM  Var_02    C24  C23  C22  C21  151.05  30.0  2
 5JM  Var_03    C4   C6   C7   C12   88.03  30.0  2
 5JM  Var_04    C1   C21  C22  C23  179.71   0.0  2
 5JM  Var_05    N2   C1   C21  C22  167.38  30.0  2

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
 5JM  chir_01  C4  C6  N2  C5  positiv

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
 5JM  plan-1  C24  0.020
 5JM  plan-1  N30  0.020
 5JM  plan-1  C31  0.020
 5JM  plan-1  N32  0.020
 5JM  plan-1  N33  0.020
 5JM  plan-1  N34  0.020
 5JM  plan-1  H57  0.020
 5JM  plan-2  C18  0.020
 5JM  plan-2  O36  0.020
 5JM  plan-2  O37  0.020
 5JM  plan-2  C35  0.020
 5JM  plan-3  C21  0.020
 5JM  plan-3  C22  0.020
 5JM  plan-3  C23  0.020
 5JM  plan-3  H52  0.020
 5JM  plan-3  H53  0.020
 5JM  plan-3  C1   0.020
 5JM  plan-4  N14  0.020
 5JM  plan-4  C18  0.020
 5JM  plan-4  C17  0.020
 5JM  plan-4  C16  0.020
 5JM  plan-4  C15  0.020
 5JM  plan-4  C19  0.020
 5JM  plan-4  C20  0.020
 5JM  plan-4  H49  0.020
 5JM  plan-4  H48  0.020
 5JM  plan-4  H50  0.020
 5JM  plan-4  H51  0.020
 5JM  plan-4  C35  0.020
 5JM  plan-5  C11  0.020
 5JM  plan-5  C12  0.020
 5JM  plan-5  C6   0.020
 5JM  plan-5  C7   0.020
 5JM  plan-5  C8   0.020
 5JM  plan-5  C9   0.020
 5JM  plan-5  C10  0.020
 5JM  plan-5  H45  0.020
 5JM  plan-5  H46  0.020
 5JM  plan-5  H42  0.020
 5JM  plan-5  H43  0.020
 5JM  plan-5  H44  0.020
 5JM  plan-6  C22  0.020
 5JM  plan-6  C23  0.020
 5JM  plan-6  C24  0.020
 5JM  plan-6  C27  0.020
 5JM  plan-6  C25  0.020
 5JM  plan-6  C26  0.020
 5JM  plan-6  C28  0.020
 5JM  plan-6  CL2  0.020
 5JM  plan-6  N30  0.020
 5JM  plan-6  H54  0.020
 5JM  plan-6  H55  0.020
 5JM  plan-6  H56  0.020
 5JM  plan-7  N14  0.020
 5JM  plan-7  C15  0.020
 5JM  plan-7  C4   0.020
 5JM  plan-7  C5   0.020
 5JM  plan-7  O13  0.020
 5JM  plan-7  H47  0.020
 5JM  plan-8  C21  0.020
 5JM  plan-8  N2   0.020
 5JM  plan-8  O3   0.020
 5JM  plan-8  C4   0.020
 5JM  plan-8  H38  0.020
 5JM  plan-8  C1   0.020

