# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:54:09 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
#
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
 B4A  B4A  2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide  ligand  63  37  .  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_B4A
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
 B4A  N12  N  NH1   0  -0.722    5.9100  -0.9863   0.8099
 B4A  C13  C  C     0   0.554    7.2129  -0.6102   0.6222
 B4A  C15  C  CR6   0   0.136    9.3102  -1.7045  -0.1753
 B4A  C17  C  CR16  0  -0.242   10.2099  -2.4495  -2.2902
 B4A  C20  C  CR16  0  -0.298   10.4239  -0.8860  -0.0098
 B4A  C26  C  CR5   0   0.267   -5.2043   1.2963  -0.3215
 B4A  C28  C  C     0   0.556   -6.9954  -0.2910  -0.5994
 B4A  C01  C  CH2   0  -0.485    0.0343   3.4892   1.5657
 B4A  C02  C  CH2   0  -0.305   -1.1776   2.5881   1.7496
 B4A  N03  N  NT    0  -0.487   -1.6696   2.1136   0.4630
 B4A  C04  C  CH2   0  -0.310   -0.6828   1.4884  -0.4056
 B4A  C05  C  CH2   0  -0.444    0.5167   2.3965  -0.6084
 B4A  C06  C  CH1   0  -0.112    1.1244   2.8472   0.7168
 B4A  C08  C  CR5   0   0.339    2.8670   1.1723   1.0695
 B4A  N09  N  N     0  -0.330    3.5254   1.4888  -0.0077
 B4A  N10  N  N     0  -0.229    4.6307   0.7347  -0.1926
 B4A  C11  C  CR5   0   0.286    4.8349  -0.1218   0.7375
 B4A  C14  C  CH2   0  -0.688    8.2126  -1.7284   0.8495
 B4A  C16  C  CR16  0  -0.291    9.2131  -2.4847  -1.3239
 B4A  C18  C  CR16  0  -0.267   11.3171  -1.6295  -2.1178
 B4A  C19  C  CR16  0  -0.243   11.4224  -0.8489  -0.9737
 B4A  O21  O  O     0  -0.431    7.5414   0.5156   0.3260
 B4A  S22  S  S2    0   0.164    3.6191  -0.1022   1.9906
 B4A  C23  C  CR5   0   0.370   -2.9783   1.8373   0.3375
 B4A  N24  N  N     0  -0.356   -3.8834   2.1191   1.2402
 B4A  N25  N  N     0  -0.205   -5.1334   1.8243   0.8438
 B4A  C29  C  CH2   0  -0.696   -8.1898  -0.6178  -1.4737
 B4A  C30  C  CR6   0   0.147   -9.1266  -1.5923  -0.8251
 B4A  C31  C  CR16  0  -0.298  -10.2372  -1.1407  -0.1187
 B4A  C32  C  CR16  0  -0.241  -11.0998  -2.0394   0.4956
 B4A  C33  C  CR16  0  -0.268  -10.8593  -3.4043   0.4114
 B4A  C34  C  CR16  0  -0.244   -9.7523  -3.8637  -0.2909
 B4A  C35  C  CR16  0  -0.300   -8.8927  -2.9621  -0.9033
 B4A  O36  O  O     0  -0.438   -6.5991  -1.0034   0.2958
 B4A  S37  S  S2    0   0.144   -3.6516   1.1030  -1.0910
 B4A  H1   H  HNH1  0   0.430    5.7235  -1.9395   1.0823
 B4A  H2   H  HCR6  0   0.256   10.1219  -3.0644  -3.1766
 B4A  H3   H  HCR6  0   0.250   10.5160  -0.2796   0.8831
 B4A  H4   H  HCH2  0   0.263   -0.2734   4.4133   1.0733
 B4A  H5   H  HCH2  0   0.266    0.4229   3.7659   2.5483
 B4A  H6   H  HCH2  0   0.241   -0.9411   1.7321   2.3933
 B4A  H7   H  HCH2  0   0.280   -1.9692   3.1430   2.2467
 B4A  H8   H  HCH2  0   0.251   -0.3738   0.5241   0.0131
 B4A  H9   H  HCH2  0   0.268   -1.1262   1.2860  -1.3811
 B4A  H10  H  HCH2  0   0.264    1.2572   1.8778  -1.2166
 B4A  H11  H  HCH2  0   0.248    0.2093   3.2858  -1.1639
 B4A  H12  H  HCH1  0   0.270    1.9042   3.5892   0.5201
 B4A  H13  H  HNH1  0   0.410    1.4278   1.6046   2.4090
 B4A  H14  H  HCH2  0   0.308    8.6231  -1.5782   1.8526
 B4A  H15  H  HCH2  0   0.285    7.7168  -2.7003   0.8602
 B4A  H16  H  HCR6  0   0.252    8.3532  -3.1295  -1.4643
 B4A  H17  H  HCR6  0   0.256   12.0958  -1.6020  -2.8687
 B4A  H18  H  HCR6  0   0.255   12.2850  -0.2108  -0.8297
 B4A  H19  H  HNH1  0   0.429   -6.7192   1.4113  -1.7201
 B4A  H20  H  HCH2  0   0.292   -8.7119   0.3025  -1.7456
 B4A  H21  H  HCH2  0   0.309   -7.7951  -1.0287  -2.4088
 B4A  H22  H  HCR6  0   0.251  -10.4347  -0.0772  -0.0508
 B4A  H23  H  HCR6  0   0.256  -11.9623  -1.6719   1.0366
 B4A  H24  H  HCR6  0   0.255  -11.5329  -4.1058   0.8863
 B4A  H25  H  HCR6  0   0.255   -9.5576  -4.9260  -0.3640
 B4A  H26  H  HCR6  0   0.251   -8.0347  -3.3298  -1.4534
 B4A  N07  N  NH1   0  -0.664    1.7046   1.7272   1.4483
 B4A  N27  N  NH1   0  -0.724   -6.3767   0.8807  -0.9319

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
 B4A  N25  C26  aromatic  1.281  0.020  1.281
 B4A  N25  N24  aromatic  1.344  0.020  1.344
 B4A  N27  C26  single    1.386  0.020  1.386
 B4A  N27  C28  single    1.366  0.020  1.366
 B4A  C35  C34  aromatic  1.388  0.020  1.388
 B4A  C35  C30  aromatic  1.392  0.020  1.392
 B4A  C29  C30  single    1.499  0.020  1.499
 B4A  C29  C28  single    1.516  0.020  1.516
 B4A  C34  C33  aromatic  1.389  0.020  1.389
 B4A  C30  C31  aromatic  1.392  0.020  1.392
 B4A  C26  S37  aromatic  1.744  0.020  1.744
 B4A  N24  C23  aromatic  1.309  0.020  1.309
 B4A  C28  O36  double    1.211  0.020  1.211
 B4A  C33  C32  aromatic  1.389  0.020  1.389
 B4A  C31  C32  aromatic  1.389  0.020  1.389
 B4A  C01  C02  single    1.521  0.020  1.521
 B4A  C01  C06  single    1.523  0.020  1.523
 B4A  C23  S37  aromatic  1.742  0.020  1.742
 B4A  C23  N03  single    1.343  0.020  1.343
 B4A  N07  C06  single    1.458  0.020  1.458
 B4A  N07  C08  single    1.343  0.020  1.343
 B4A  C02  N03  single    1.457  0.020  1.457
 B4A  C06  C05  single    1.526  0.020  1.526
 B4A  C05  C04  single    1.518  0.020  1.518
 B4A  N03  C04  single    1.456  0.020  1.456
 B4A  S22  C08  aromatic  1.743  0.020  1.743
 B4A  S22  C11  aromatic  1.746  0.020  1.746
 B4A  C08  N09  aromatic  1.302  0.020  1.302
 B4A  O21  C13  double    1.210  0.020  1.210
 B4A  N09  N10  aromatic  1.351  0.020  1.351
 B4A  C11  N10  aromatic  1.281  0.020  1.281
 B4A  C11  N12  single    1.381  0.020  1.381
 B4A  C17  C16  aromatic  1.389  0.020  1.389
 B4A  C17  C18  aromatic  1.389  0.020  1.389
 B4A  C16  C15  aromatic  1.392  0.020  1.392
 B4A  C13  N12  single    1.369  0.020  1.369
 B4A  C13  C14  single    1.517  0.020  1.517
 B4A  C18  C19  aromatic  1.389  0.020  1.389
 B4A  C15  C14  single    1.502  0.020  1.502
 B4A  C15  C20  aromatic  1.392  0.020  1.392
 B4A  C19  C20  aromatic  1.388  0.020  1.388
 B4A  N12  H1   single    0.860  0.020  1.020
 B4A  C17  H2   single    0.930  0.020  1.080
 B4A  C20  H3   single    0.930  0.020  1.080
 B4A  C01  H4   single    0.970  0.020  1.090
 B4A  C01  H5   single    0.970  0.020  1.090
 B4A  C02  H6   single    0.970  0.020  1.090
 B4A  C02  H7   single    0.970  0.020  1.090
 B4A  C04  H8   single    0.970  0.020  1.090
 B4A  C04  H9   single    0.970  0.020  1.090
 B4A  C05  H10  single    0.970  0.020  1.090
 B4A  C05  H11  single    0.970  0.020  1.090
 B4A  C06  H12  single    0.970  0.020  1.090
 B4A  N07  H13  single    0.890  0.020  1.040
 B4A  C14  H14  single    0.970  0.020  1.090
 B4A  C14  H15  single    0.970  0.020  1.090
 B4A  C16  H16  single    0.930  0.020  1.080
 B4A  C18  H17  single    0.930  0.020  1.080
 B4A  C19  H18  single    0.930  0.020  1.080
 B4A  N27  H19  single    0.860  0.020  1.020
 B4A  C29  H20  single    0.970  0.020  1.090
 B4A  C29  H21  single    0.970  0.020  1.090
 B4A  C31  H22  single    0.930  0.020  1.080
 B4A  C32  H23  single    0.930  0.020  1.080
 B4A  C33  H24  single    0.930  0.020  1.080
 B4A  C34  H25  single    0.930  0.020  1.080
 B4A  C35  H26  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
 B4A  H1   N12  C11  117.49  3.000
 B4A  H1   N12  C13  118.20  3.000
 B4A  C11  N12  C13  124.16  3.000
 B4A  O21  C13  C14  122.94  3.000
 B4A  C14  C13  N12  113.84  3.000
 B4A  O21  C13  N12  123.21  3.000
 B4A  C16  C15  C14  120.21  3.000
 B4A  C14  C15  C20  120.86  3.000
 B4A  C16  C15  C20  118.92  3.000
 B4A  H2   C17  C18  120.13  3.000
 B4A  H2   C17  C16  119.81  3.000
 B4A  C18  C17  C16  120.06  3.000
 B4A  H3   C20  C19  119.75  3.000
 B4A  H3   C20  C15  119.68  3.000
 B4A  C19  C20  C15  120.57  3.000
 B4A  S37  C26  N27  121.72  3.000
 B4A  S37  C26  N25  113.43  3.000
 B4A  N27  C26  N25  124.83  3.000
 B4A  O36  C28  C29  123.88  3.000
 B4A  O36  C28  N27  122.44  3.000
 B4A  C29  C28  N27  113.66  3.000
 B4A  H5   C01  H4   106.96  3.000
 B4A  H5   C01  C06  110.70  3.000
 B4A  H4   C01  C06  107.89  3.000
 B4A  H5   C01  C02  108.94  3.000
 B4A  H4   C01  C02  109.36  3.000
 B4A  C06  C01  C02  112.81  3.000
 B4A  H7   C02  H6   106.68  3.000
 B4A  H7   C02  N03  108.92  3.000
 B4A  H6   C02  N03  109.69  3.000
 B4A  H7   C02  C01  109.45  3.000
 B4A  H6   C02  C01  111.19  3.000
 B4A  N03  C02  C01  110.80  3.000
 B4A  C23  N03  C04  121.09  3.000
 B4A  C04  N03  C02  115.97  3.000
 B4A  C23  N03  C02  118.58  3.000
 B4A  H9   C04  H8   107.05  3.000
 B4A  H9   C04  C05  108.23  3.000
 B4A  H8   C04  C05  110.77  3.000
 B4A  H9   C04  N03  109.74  3.000
 B4A  H8   C04  N03  109.94  3.000
 B4A  C05  C04  N03  111.00  3.000
 B4A  H11  C05  H10  107.15  3.000
 B4A  H11  C05  C06  108.24  3.000
 B4A  H10  C05  C06  110.78  3.000
 B4A  H11  C05  C04  109.42  3.000
 B4A  H10  C05  C04  109.08  3.000
 B4A  C06  C05  C04  112.04  3.000
 B4A  H12  C06  N07  109.12  3.000
 B4A  H12  C06  C05  109.14  3.000
 B4A  N07  C06  C05  111.55  3.000
 B4A  H12  C06  C01  108.92  3.000
 B4A  C05  C06  C01  108.87  3.000
 B4A  N07  C06  C01  109.20  3.000
 B4A  S22  C08  N09  113.38  3.000
 B4A  N09  C08  N07  124.82  3.000
 B4A  S22  C08  N07  121.78  3.000
 B4A  N10  N09  C08  113.04  3.000
 B4A  C11  N10  N09  113.85  3.000
 B4A  S22  C11  N10  113.75  3.000
 B4A  N10  C11  N12  125.50  3.000
 B4A  S22  C11  N12  120.75  3.000
 B4A  H15  C14  H14  106.49  3.000
 B4A  H15  C14  C15  110.67  3.000
 B4A  H14  C14  C15  110.44  3.000
 B4A  H15  C14  C13  111.01  3.000
 B4A  H14  C14  C13  106.46  3.000
 B4A  C15  C14  C13  111.57  3.000
 B4A  H16  C16  C17  119.63  3.000
 B4A  H16  C16  C15  119.71  3.000
 B4A  C17  C16  C15  120.65  3.000
 B4A  H17  C18  C19  120.18  3.000
 B4A  H17  C18  C17  120.18  3.000
 B4A  C19  C18  C17  119.64  3.000
 B4A  H18  C19  C18  120.08  3.000
 B4A  H18  C19  C20  119.77  3.000
 B4A  C18  C19  C20  120.15  3.000
 B4A  C11  S22  C08   85.95  3.000
 B4A  S37  C23  N24  112.90  3.000
 B4A  S37  C23  N03  122.68  3.000
 B4A  N24  C23  N03  124.40  3.000
 B4A  N25  N24  C23  113.11  3.000
 B4A  N24  N25  C26  114.21  3.000
 B4A  H21  C29  H20  106.02  3.000
 B4A  H21  C29  C30  110.53  3.000
 B4A  H20  C29  C30  110.89  3.000
 B4A  H21  C29  C28  106.83  3.000
 B4A  H20  C29  C28  109.79  3.000
 B4A  C30  C29  C28  112.51  3.000
 B4A  C35  C30  C31  118.82  3.000
 B4A  C31  C30  C29  120.49  3.000
 B4A  C35  C30  C29  120.69  3.000
 B4A  H22  C31  C32  119.61  3.000
 B4A  H22  C31  C30  119.71  3.000
 B4A  C32  C31  C30  120.68  3.000
 B4A  H23  C32  C33  120.14  3.000
 B4A  H23  C32  C31  119.76  3.000
 B4A  C33  C32  C31  120.11  3.000
 B4A  H24  C33  C34  120.23  3.000
 B4A  H24  C33  C32  120.18  3.000
 B4A  C34  C33  C32  119.59  3.000
 B4A  H25  C34  C35  119.75  3.000
 B4A  H25  C34  C33  120.13  3.000
 B4A  C35  C34  C33  120.12  3.000
 B4A  H26  C35  C34  119.60  3.000
 B4A  H26  C35  C30  119.71  3.000
 B4A  C34  C35  C30  120.69  3.000
 B4A  C23  S37  C26   86.31  3.000
 B4A  H13  N07  C08  117.17  3.000
 B4A  H13  N07  C06  117.56  3.000
 B4A  C08  N07  C06  121.36  3.000
 B4A  H19  N27  C28  119.14  3.000
 B4A  H19  N27  C26  118.24  3.000
 B4A  C28  N27  C26  122.23  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
 B4A  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 B4A  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 B4A  CONST_03  C20  C15  C16  C17     0.00   0.0  0
 B4A  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 B4A  CONST_05  C23  N24  N25  C26     0.00   0.0  0
 B4A  CONST_06  N24  C23  S37  C26     0.00   0.0  0
 B4A  CONST_07  N10  C11  S22  C08     0.00   0.0  0
 B4A  CONST_08  C11  N10  N09  C08     0.00   0.0  0
 B4A  CONST_09  C11  S22  C08  N09     0.00   0.0  0
 B4A  CONST_10  S22  C11  N10  N09     0.00   0.0  0
 B4A  CONST_11  S22  C08  N09  N10     0.00   0.0  0
 B4A  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 B4A  CONST_13  C19  C20  C15  C16     0.00   0.0  0
 B4A  CONST_14  N25  C26  S37  C23     0.00   0.0  0
 B4A  CONST_15  S37  C26  N25  N24     0.00   0.0  0
 B4A  CONST_16  S37  C23  N24  N25     0.00   0.0  0
 B4A  CONST_17  C33  C34  C35  C30     0.00   0.0  0
 B4A  CONST_18  C33  C32  C31  C30     0.00   0.0  0
 B4A  CONST_19  C34  C35  C30  C31     0.00   0.0  0
 B4A  CONST_20  C34  C33  C32  C31     0.00   0.0  0
 B4A  CONST_21  C35  C34  C33  C32     0.00   0.0  0
 B4A  CONST_22  C35  C30  C31  C32     0.00   0.0  0
 B4A  CONST_23  N03  C23  S37  C26   180.00   0.0  0
 B4A  CONST_24  N25  N24  C23  N03   180.00   0.0  0
 B4A  CONST_25  C08  S22  C11  N12   180.00   0.0  0
 B4A  CONST_26  N09  N10  C11  N12   180.00   0.0  0
 B4A  CONST_27  C14  C15  C16  C17   180.00   0.0  0
 B4A  CONST_28  C11  S22  C08  N07   180.00   0.0  0
 B4A  CONST_29  N10  N09  C08  N07   180.00   0.0  0
 B4A  CONST_30  C19  C20  C15  C14   180.00   0.0  0
 B4A  CONST_31  N27  C26  S37  C23   180.00   0.0  0
 B4A  CONST_32  N27  C26  N25  N24   180.00   0.0  0
 B4A  CONST_33  C34  C35  C30  C29   180.00   0.0  0
 B4A  CONST_34  C32  C31  C30  C29   180.00   0.0  0
 B4A  CONST_35  S22  C08  N07  C06   180.00   0.0  0
 B4A  CONST_36  N09  C08  N07  C06     0.00   0.0  0
 B4A  CONST_37  H2   C17  C16  C15   180.00   0.0  0
 B4A  CONST_38  H18  C19  C20  C15   180.00   0.0  0
 B4A  CONST_39  H16  C16  C15  C20   180.00   0.0  0
 B4A  CONST_40  H17  C18  C19  C20   180.00   0.0  0
 B4A  CONST_41  H3   C20  C15  C16   180.00   0.0  0
 B4A  CONST_42  H25  C34  C35  C30   180.00   0.0  0
 B4A  CONST_43  H23  C32  C31  C30   180.00   0.0  0
 B4A  CONST_44  H26  C35  C30  C31   180.00   0.0  0
 B4A  CONST_45  H24  C33  C32  C31   180.00   0.0  0
 B4A  CONST_46  H22  C31  C32  C33   180.00   0.0  0
 B4A  CONST_54  C29  C28  N27  C26   180.00   0.0  0
 B4A  CONST_55  O36  C28  N27  C26     0.00   0.0  0
 B4A  CONST_56  O21  C13  N12  C11     0.00   0.0  0
 B4A  CONST_57  C14  C13  N12  C11   180.00   0.0  0
 B4A  Var_01    C23  N03  C02  C01  -150.81  30.0  1
 B4A  Var_02    N24  C23  N03  C02     8.89  30.0  1
 B4A  Var_03    C05  C04  N03  C02   -53.38  30.0  1
 B4A  Var_04    C06  C01  C02  N03   -52.43  30.0  1
 B4A  Var_05    C06  C05  C04  N03    53.92  30.0  1
 B4A  Var_06    C16  C15  C14  C13   -94.18  30.0  3
 B4A  Var_07    C35  C30  C29  C28   -83.98  30.0  2
 B4A  Var_08    C15  C14  C13  N12   139.30  30.0  3
 B4A  Var_09    C30  C29  C28  N27  -159.41  30.0  1

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
 B4A  chir_01  C06  C01  N07  C05  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
 B4A  plan-1  N12  0.020
 B4A  plan-1  C08  0.020
 B4A  plan-1  N09  0.020
 B4A  plan-1  N10  0.020
 B4A  plan-1  C11  0.020
 B4A  plan-1  S22  0.020
 B4A  plan-1  N07  0.020
 B4A  plan-2  N12  0.020
 B4A  plan-2  C13  0.020
 B4A  plan-2  C11  0.020
 B4A  plan-2  C14  0.020
 B4A  plan-2  O21  0.020
 B4A  plan-2  H1   0.020
 B4A  plan-3  C26  0.020
 B4A  plan-3  N03  0.020
 B4A  plan-3  C23  0.020
 B4A  plan-3  N24  0.020
 B4A  plan-3  N25  0.020
 B4A  plan-3  S37  0.020
 B4A  plan-3  N27  0.020
 B4A  plan-4  C15  0.020
 B4A  plan-4  C17  0.020
 B4A  plan-4  C20  0.020
 B4A  plan-4  C14  0.020
 B4A  plan-4  C16  0.020
 B4A  plan-4  C18  0.020
 B4A  plan-4  C19  0.020
 B4A  plan-4  H2   0.020
 B4A  plan-4  H3   0.020
 B4A  plan-4  H16  0.020
 B4A  plan-4  H17  0.020
 B4A  plan-4  H18  0.020
 B4A  plan-5  C29  0.020
 B4A  plan-5  C30  0.020
 B4A  plan-5  C31  0.020
 B4A  plan-5  C32  0.020
 B4A  plan-5  C33  0.020
 B4A  plan-5  C34  0.020
 B4A  plan-5  C35  0.020
 B4A  plan-5  H22  0.020
 B4A  plan-5  H23  0.020
 B4A  plan-5  H24  0.020
 B4A  plan-5  H25  0.020
 B4A  plan-5  H26  0.020
 B4A  plan-6  C26  0.020
 B4A  plan-6  C28  0.020
 B4A  plan-6  C29  0.020
 B4A  plan-6  O36  0.020
 B4A  plan-6  H19  0.020
 B4A  plan-6  N27  0.020
 B4A  plan-7  C06  0.020
 B4A  plan-7  C08  0.020
 B4A  plan-7  H13  0.020
 B4A  plan-7  N07  0.020

