# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 12:07:05 2022
#   Inital geometry file: a 138 line input string
#   Ligand name: N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO
#
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
 YG1  YG1  "N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide"
  ligand  53  30  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YG1
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
 YG1  C02   C  CH2   0  -0.163  189.0845  145.2393  167.9289
 YG1  C03   C  CH2   0  -0.463  188.8601  144.5911  169.2788
 YG1  C04   C  CH2   0  -0.611  187.5289  144.9882  169.9294
 YG1  C05   C  CSP   0   0.017  187.3382  144.3081  171.2017
 YG1  C06   C  CSP   0   0.165  187.2392  143.6734  172.2218
 YG1  C07   C  CR16  0  -0.253  186.3541  142.9308  175.7463
 YG1  C08   C  CR16  0  -0.311  186.4354  143.5492  174.5109
 YG1  C09   C  CR6   0  -0.097  187.1319  142.9587  173.4512
 YG1  C10   C  CR6   0   0.092  187.7470  141.7064  173.6435
 YG1  C11   C  CR16  0  -0.309  187.6613  141.1057  174.8985
 YG1  C12   C  CR16  0  -0.242  186.9772  141.7059  175.9434
 YG1  C13   C  CR6   0  -0.026  190.1298  140.7751  168.5469
 YG1  C14   C  CR6   0   0.414  191.4644  140.7028  168.9649
 YG1  C15   C  CR16  0  -0.445  192.4674  141.3801  168.2673
 YG1  C16   C  CR6   0   0.381  192.1698  142.1394  167.1437
 YG1  C17   C  CR16  0  -0.350  190.8436  142.2074  166.7091
 YG1  C18   C  CR16  0  -0.282  189.8647  141.5388  167.4100
 YG1  C20   C  C     0   0.512  194.4467  143.0128  166.6306
 YG1  C22   C  CH3   0  -0.780  195.1426  143.9096  165.6378
 YG1  C23   C  CH2   0  -0.376  188.9571  140.1203  169.2345
 YG1  C25   C  CR5   0   0.381  189.9969  139.8789  171.4496
 YG1  C26   C  CH2   0  -0.286  191.1398  139.1691  170.8235
 YG1  C29   C  CR5   0   0.192  188.4971  141.0242  172.5836
 YG1  C30   C  CR15  0  -0.557  189.7092  140.3149  172.7211
 YG1  N24   N  NR5   0  -0.296  188.9947  140.3150  170.6654
 YG1  N28   N  N     0  -0.286  188.0850  141.0111  171.3226
 YG1  O01   O  OH1   0  -0.669  188.1012  144.7841  167.0243
 YG1  O21   O  O     0  -0.462  195.0429  142.4983  167.5591
 YG1  O27   O  O2    0  -0.475  191.9450  140.0408  170.0452
 YG1  H021  H  HCH2  0   0.207  190.0940  144.9833  167.5818
 YG1  H022  H  HCH2  0   0.197  189.0527  146.3316  168.0399
 YG1  H031  H  HCH2  0   0.243  188.9107  143.5040  169.1796
 YG1  H032  H  HCH2  0   0.237  189.6820  144.8819  169.9366
 YG1  H041  H  HCH2  0   0.259  187.4975  146.0717  170.0779
 YG1  H042  H  HCH2  0   0.266  186.6968  144.7460  169.2635
 YG1  H071  H  HCR6  0   0.261  185.8115  143.4065  176.5526
 YG1  H081  H  HCR6  0   0.255  185.9649  144.5114  174.3556
 YG1  H111  H  HCR6  0   0.256  188.1287  140.1413  175.0543
 YG1  H121  H  HCR6  0   0.261  186.9243  141.2139  176.9056
 YG1  H151  H  HCR6  0   0.289  193.4786  141.2996  168.6318
 YG1  H171  H  HCR6  0   0.268  190.5781  142.7972  165.8404
 YG1  H181  H  HCR6  0   0.264  188.8386  141.6243  167.0738
 YG1  H222  H  HCH3  0   0.269  196.0793  143.4490  165.3289
 YG1  H223  H  HCH3  0   0.255  194.5516  144.1299  164.7508
 YG1  H221  H  HCH3  0   0.274  195.3889  144.8545  166.1244
 YG1  H231  H  HCH2  0   0.297  188.0300  140.5608  168.8749
 YG1  H232  H  HCH2  0   0.288  188.9044  139.0495  169.0228
 YG1  H262  H  HCH2  0   0.260  190.7979  138.3217  170.2193
 YG1  H261  H  HCH2  0   0.282  191.7989  138.7734  171.5935
 YG1  H301  H  HCR5  0   0.271  190.2954  140.1701  173.6139
 YG1  H191  H  HNH1  0   0.417  192.7389  143.3387  165.6049
 YG1  H011  H  HOH1  0   0.452  188.1969  145.2724  166.2020
 YG1  N19   N  NH1   0  -0.740  193.1144  142.8536  166.4055

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
 YG1  C22  C20   single    1.508  0.020  1.508
 YG1  C20  O21   double    1.218  0.020  1.218
 YG1  C20  N19   single    1.361  0.020  1.361
 YG1  N19  C16   single    1.395  0.020  1.395
 YG1  C17  C16   aromatic  1.397  0.020  1.397
 YG1  C17  C18   aromatic  1.377  0.020  1.377
 YG1  O01  C02   single    1.412  0.020  1.412
 YG1  C16  C15   aromatic  1.388  0.020  1.388
 YG1  C18  C13   aromatic  1.395  0.020  1.395
 YG1  C02  C03   single    1.514  0.020  1.514
 YG1  C15  C14   aromatic  1.397  0.020  1.397
 YG1  C13  C14   aromatic  1.400  0.020  1.400
 YG1  C13  C23   single    1.509  0.020  1.509
 YG1  C14  O27   single    1.355  0.020  1.355
 YG1  C23  N24   single    1.445  0.020  1.445
 YG1  C03  C04   single    1.534  0.020  1.534
 YG1  O27  C26   single    1.419  0.020  1.419
 YG1  C04  C05   single    1.455  0.020  1.455
 YG1  N24  C25   aromatic  1.345  0.020  1.345
 YG1  N24  N28   aromatic  1.321  0.020  1.321
 YG1  C26  C25   single    1.484  0.020  1.484
 YG1  C25  C30   aromatic  1.375  0.020  1.375
 YG1  N28  C29   aromatic  1.327  0.020  1.327
 YG1  C05  C06   triple    1.206  0.020  1.206
 YG1  C06  C09   single    1.426  0.020  1.426
 YG1  C30  C29   aromatic  1.411  0.020  1.411
 YG1  C29  C10   single    1.467  0.020  1.467
 YG1  C09  C10   aromatic  1.408  0.020  1.408
 YG1  C09  C08   aromatic  1.399  0.020  1.399
 YG1  C10  C11   aromatic  1.394  0.020  1.394
 YG1  C08  C07   aromatic  1.384  0.020  1.384
 YG1  C11  C12   aromatic  1.386  0.020  1.386
 YG1  C07  C12   aromatic  1.388  0.020  1.388
 YG1  C02  H021  single    0.970  0.020  1.090
 YG1  C02  H022  single    0.970  0.020  1.090
 YG1  C03  H031  single    0.970  0.020  1.090
 YG1  C03  H032  single    0.970  0.020  1.090
 YG1  C04  H041  single    0.970  0.020  1.090
 YG1  C04  H042  single    0.970  0.020  1.090
 YG1  C07  H071  single    0.930  0.020  1.080
 YG1  C08  H081  single    0.930  0.020  1.080
 YG1  C11  H111  single    0.930  0.020  1.080
 YG1  C12  H121  single    0.930  0.020  1.080
 YG1  C15  H151  single    0.930  0.020  1.080
 YG1  C17  H171  single    0.930  0.020  1.080
 YG1  C18  H181  single    0.930  0.020  1.080
 YG1  C22  H222  single    0.970  0.020  1.090
 YG1  C22  H223  single    0.970  0.020  1.090
 YG1  C22  H221  single    0.970  0.020  1.090
 YG1  C23  H231  single    0.970  0.020  1.090
 YG1  C23  H232  single    0.970  0.020  1.090
 YG1  C26  H262  single    0.970  0.020  1.090
 YG1  C26  H261  single    0.970  0.020  1.090
 YG1  C30  H301  single    0.930  0.020  1.080
 YG1  N19  H191  single    0.860  0.020  1.020
 YG1  O01  H011  single    0.850  0.020  0.980

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
 YG1  H022  C02  H021  106.89  3.000
 YG1  H022  C02  O01   111.42  3.000
 YG1  H021  C02  O01   111.28  3.000
 YG1  H022  C02  C03   109.35  3.000
 YG1  H021  C02  C03   108.56  3.000
 YG1  O01   C02  C03   109.27  3.000
 YG1  H032  C03  H031  106.54  3.000
 YG1  H032  C03  C04   109.19  3.000
 YG1  H031  C03  C04   109.64  3.000
 YG1  H032  C03  C02   108.15  3.000
 YG1  H031  C03  C02   109.76  3.000
 YG1  C04   C03  C02   113.32  3.000
 YG1  H042  C04  H041  106.28  3.000
 YG1  H042  C04  C05   109.23  3.000
 YG1  H041  C04  C05   109.90  3.000
 YG1  H042  C04  C03   110.18  3.000
 YG1  H041  C04  C03   109.81  3.000
 YG1  C05   C04  C03   111.32  3.000
 YG1  C06   C05  C04   180.00  3.000
 YG1  C09   C06  C05   180.00  3.000
 YG1  H071  C07  C12   120.47  3.000
 YG1  H071  C07  C08   119.88  3.000
 YG1  C12   C07  C08   119.64  3.000
 YG1  H081  C08  C09   118.89  3.000
 YG1  H081  C08  C07   119.99  3.000
 YG1  C09   C08  C07   121.12  3.000
 YG1  C10   C09  C08   119.30  3.000
 YG1  C08   C09  C06   118.62  3.000
 YG1  C10   C09  C06   122.03  3.000
 YG1  C29   C10  C11   118.79  3.000
 YG1  C11   C10  C09   118.63  3.000
 YG1  C29   C10  C09   122.57  3.000
 YG1  H111  C11  C12   119.36  3.000
 YG1  H111  C11  C10   119.13  3.000
 YG1  C12   C11  C10   121.50  3.000
 YG1  H121  C12  C11   119.84  3.000
 YG1  H121  C12  C07   120.37  3.000
 YG1  C11   C12  C07   119.78  3.000
 YG1  C23   C13  C18   117.47  3.000
 YG1  C23   C13  C14   125.60  3.000
 YG1  C18   C13  C14   116.92  3.000
 YG1  O27   C14  C15   112.35  3.000
 YG1  O27   C14  C13   126.96  3.000
 YG1  C15   C14  C13   120.67  3.000
 YG1  H151  C15  C16   121.04  3.000
 YG1  H151  C15  C14   117.94  3.000
 YG1  C16   C15  C14   121.02  3.000
 YG1  N19   C16  C17   116.94  3.000
 YG1  C17   C16  C15   118.80  3.000
 YG1  N19   C16  C15   124.26  3.000
 YG1  H171  C17  C18   119.89  3.000
 YG1  H171  C17  C16   120.57  3.000
 YG1  C18   C17  C16   119.52  3.000
 YG1  H181  C18  C17   118.49  3.000
 YG1  H181  C18  C13   118.44  3.000
 YG1  C17   C18  C13   123.06  3.000
 YG1  O21   C20  N19   123.80  3.000
 YG1  N19   C20  C22   114.36  3.000
 YG1  O21   C20  C22   121.83  3.000
 YG1  H221  C22  H223  108.11  3.000
 YG1  H221  C22  H222  107.38  3.000
 YG1  H223  C22  H222  108.76  3.000
 YG1  H221  C22  C20   109.01  3.000
 YG1  H223  C22  C20   113.98  3.000
 YG1  H222  C22  C20   109.41  3.000
 YG1  H232  C23  H231  106.96  3.000
 YG1  H232  C23  N24   108.98  3.000
 YG1  H231  C23  N24   107.16  3.000
 YG1  H232  C23  C13   111.99  3.000
 YG1  H231  C23  C13   109.64  3.000
 YG1  N24   C23  C13   111.88  3.000
 YG1  N24   C25  C30   106.29  3.000
 YG1  C30   C25  C26   134.68  3.000
 YG1  N24   C25  C26   118.87  3.000
 YG1  H261  C26  H262  107.35  3.000
 YG1  H261  C26  O27   105.53  3.000
 YG1  H262  C26  O27   110.47  3.000
 YG1  H261  C26  C25   109.99  3.000
 YG1  H262  C26  C25   111.24  3.000
 YG1  O27   C26  C25   112.00  3.000
 YG1  N28   C29  C30   110.76  3.000
 YG1  C30   C29  C10   127.06  3.000
 YG1  N28   C29  C10   122.18  3.000
 YG1  H301  C30  C29   127.98  3.000
 YG1  H301  C30  C25   127.57  3.000
 YG1  C29   C30  C25   104.42  3.000
 YG1  N28   N24  C25   113.20  3.000
 YG1  N28   N24  C23   123.10  3.000
 YG1  C25   N24  C23   123.59  3.000
 YG1  N24   N28  C29   105.32  3.000
 YG1  H011  O01  C02   108.37  3.000
 YG1  C26   O27  C14   122.41  3.000
 YG1  H191  N19  C20   116.08  3.000
 YG1  H191  N19  C16   114.46  3.000
 YG1  C20   N19  C16   129.44  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
 YG1  CONST_01  C10   C09  C08  C07     0.00   0.0  0
 YG1  CONST_02  C10   C11  C12  C07     0.00   0.0  0
 YG1  CONST_03  C29   C10  C09  C08   180.00   0.0  0
 YG1  CONST_04  C11   C10  C09  C08     0.00   0.0  0
 YG1  CONST_05  C11   C12  C07  C08     0.00   0.0  0
 YG1  CONST_08  C12   C11  C10  C09     0.00   0.0  0
 YG1  CONST_09  C12   C07  C08  C09     0.00   0.0  0
 YG1  CONST_10  N24   N28  C29  C10   180.00   0.0  0
 YG1  CONST_11  C25   C30  C29  C10   180.00   0.0  0
 YG1  CONST_14  C29   C10  C11  C12   180.00   0.0  0
 YG1  CONST_15  C16   C17  C18  C13     0.00   0.0  0
 YG1  CONST_16  C16   C15  C14  C13     0.00   0.0  0
 YG1  CONST_19  C17   C16  C15  C14     0.00   0.0  0
 YG1  CONST_20  C17   C18  C13  C14     0.00   0.0  0
 YG1  CONST_23  C18   C17  C16  C15     0.00   0.0  0
 YG1  CONST_24  C18   C13  C14  C15     0.00   0.0  0
 YG1  CONST_26  C29   N28  N24  C25     0.00   0.0  0
 YG1  CONST_27  N28   C29  C30  C25     0.00   0.0  0
 YG1  CONST_28  N24   C25  C30  C29     0.00   0.0  0
 YG1  CONST_29  N28   N24  C25  C30     0.00   0.0  0
 YG1  CONST_30  N24   N28  C29  C30     0.00   0.0  0
 YG1  CONST_31  C29   C10  C09  C06     0.00   0.0  0
 YG1  CONST_32  C11   C10  C09  C06   180.00   0.0  0
 YG1  CONST_33  C07   C08  C09  C06   180.00   0.0  0
 YG1  CONST_34  N19   C16  C15  C14   180.00   0.0  0
 YG1  CONST_35  N19   C16  C17  C18   180.00   0.0  0
 YG1  CONST_36  H111  C11  C12  C07   180.00   0.0  0
 YG1  CONST_37  H121  C12  C07  C08   180.00   0.0  0
 YG1  CONST_38  H111  C11  C10  C09   180.00   0.0  0
 YG1  CONST_39  H071  C07  C08  C09   180.00   0.0  0
 YG1  CONST_40  H301  C30  C29  C10     0.00   0.0  0
 YG1  CONST_41  H081  C08  C09  C10   180.00   0.0  0
 YG1  CONST_42  H121  C12  C11  C10   180.00   0.0  0
 YG1  CONST_43  H071  C07  C12  C11   180.00   0.0  0
 YG1  CONST_44  H081  C08  C07  C12   180.00   0.0  0
 YG1  CONST_45  H171  C17  C18  C13   180.00   0.0  0
 YG1  CONST_46  H151  C15  C14  C13   180.00   0.0  0
 YG1  CONST_47  H181  C18  C13  C14   180.00   0.0  0
 YG1  CONST_48  H171  C17  C16  C15   180.00   0.0  0
 YG1  CONST_49  H181  C18  C17  C16   180.00   0.0  0
 YG1  CONST_50  H151  C15  C16  C17   180.00   0.0  0
 YG1  CONST_51  H181  C18  C13  C23     0.00   0.0  0
 YG1  CONST_52  H301  C30  C25  C26     0.00   0.0  0
 YG1  CONST_53  H111  C11  C10  C29     0.00   0.0  0
 YG1  CONST_54  H301  C30  C25  N24   180.00   0.0  0
 YG1  CONST_55  H301  C30  C29  N28   180.00   0.0  0
 YG1  CONST_56  H151  C15  C14  O27     0.00   0.0  0
 YG1  CONST_57  C20   N19  C16  C15     0.00   0.0  0
 YG1  CONST_58  C20   N19  C16  C17   180.00   0.0  0
 YG1  CONST_59  H191  N19  C16  C15   180.00   0.0  0
 YG1  CONST_60  H191  N19  C16  C17     0.00   0.0  0
 YG1  CONST_61  C22   C20  N19  C16   180.00   0.0  0
 YG1  CONST_62  O21   C20  N19  C16     0.00   0.0  0
 YG1  CONST_63  H191  N19  C20  C22     0.00   0.0  0
 YG1  CONST_64  H191  N19  C20  O21   180.00   0.0  0
 YG1  Var_01    C26   O27  C14  C13     8.26  30.0  1
 YG1  Var_02    C26   O27  C14  C15  -173.17  30.0  1
 YG1  Var_03    O27   C26  C25  C30  -104.74  30.0  1
 YG1  Var_04    O27   C26  C25  N24    70.05  30.0  1
 YG1  Var_05    H231  C23  C13  C14   164.06  30.0  1
 YG1  Var_06    H232  C23  C13  C14   -77.37  30.0  1
 YG1  Var_07    H262  C26  O27  C14    62.92  30.0  1
 YG1  Var_08    H261  C26  O27  C14   178.65  30.0  1
 YG1  Var_09    H231  C23  C13  C18   -14.73  30.0  1
 YG1  Var_10    H232  C23  C13  C18   103.83  30.0  1
 YG1  Var_11    H231  C23  N24  C25   179.13  30.0  1
 YG1  Var_12    H232  C23  N24  C25    63.72  30.0  1
 YG1  Var_13    H262  C26  C25  C30   131.08  30.0  1
 YG1  Var_14    H261  C26  C25  C30    12.28  30.0  1
 YG1  Var_15    H262  C26  C25  N24   -54.13  30.0  1
 YG1  Var_16    H261  C26  C25  N24  -172.94  30.0  1
 YG1  Var_17    H231  C23  N24  N28    -5.09  30.0  1
 YG1  Var_18    H232  C23  N24  N28  -120.50  30.0  1
 YG1  Var_19    C09   C06  C05  C04   129.81  30.0  1
 YG1  Var_20    C05   C04  C03  C02   178.13  30.0  3
 YG1  Var_21    C06   C05  C04  C03   -25.87  30.0  3
 YG1  Var_22    O01   C02  C03  C04   -64.00  30.0  2
 YG1  Var_23    H041  C04  C03  C02   -59.94  30.0  3
 YG1  Var_24    H042  C04  C03  C02    56.79  30.0  3
 YG1  Var_25    H021  C02  C03  C04   174.47  30.0  2
 YG1  Var_26    H022  C02  C03  C04    58.19  30.0  2
 YG1  Var_27    H031  C03  C04  C05    55.12  30.0  1
 YG1  Var_28    H032  C03  C04  C05   -61.26  30.0  1
 YG1  Var_29    H041  C04  C05  C06  -147.75  30.0  1
 YG1  Var_30    H042  C04  C05  C06    96.02  30.0  1
 YG1  Var_31    H222  C22  C20  N19  -135.15  30.0  3
 YG1  Var_32    H223  C22  C20  N19   -13.16  30.0  3
 YG1  Var_33    H221  C22  C20  N19   107.70  30.0  3
 YG1  Var_34    H031  C03  C02  O01    58.94  30.0  3
 YG1  Var_35    H032  C03  C02  O01   174.80  30.0  3
 YG1  Var_36    H222  C22  C20  O21    45.77  30.0  3
 YG1  Var_37    H223  C22  C20  O21   167.76  30.0  3
 YG1  Var_38    H221  C22  C20  O21   -71.38  30.0  3

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
 YG1  plan-1  C05   0.020
 YG1  plan-1  C06   0.020
 YG1  plan-1  C07   0.020
 YG1  plan-1  C08   0.020
 YG1  plan-1  C09   0.020
 YG1  plan-1  C10   0.020
 YG1  plan-1  C11   0.020
 YG1  plan-1  C12   0.020
 YG1  plan-1  C29   0.020
 YG1  plan-1  H071  0.020
 YG1  plan-1  H081  0.020
 YG1  plan-1  H111  0.020
 YG1  plan-1  H121  0.020
 YG1  plan-2  C10   0.020
 YG1  plan-2  C23   0.020
 YG1  plan-2  C25   0.020
 YG1  plan-2  C26   0.020
 YG1  plan-2  C29   0.020
 YG1  plan-2  C30   0.020
 YG1  plan-2  N24   0.020
 YG1  plan-2  N28   0.020
 YG1  plan-2  H301  0.020
 YG1  plan-3  C13   0.020
 YG1  plan-3  C14   0.020
 YG1  plan-3  C15   0.020
 YG1  plan-3  C16   0.020
 YG1  plan-3  C17   0.020
 YG1  plan-3  C18   0.020
 YG1  plan-3  C23   0.020
 YG1  plan-3  O27   0.020
 YG1  plan-3  H151  0.020
 YG1  plan-3  H171  0.020
 YG1  plan-3  H181  0.020
 YG1  plan-3  N19   0.020
 YG1  plan-4  C16   0.020
 YG1  plan-4  C20   0.020
 YG1  plan-4  C22   0.020
 YG1  plan-4  O21   0.020
 YG1  plan-4  H191  0.020
 YG1  plan-4  N19   0.020

