# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:12:50 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: (4-bromophenyl)(4'-{[methyl(prop-2-en-1-yl)amino]methyl}biphenyl-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC=C)Cc1ccc(cc1)c2ccc(cc2)C(=O)c3ccc(Br)cc3
#
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
 R01  R01  (4-bromophenyl)(4'-{[methyl(prop-2-en-1-yl)amino]methyl}biphenyl-4-yl)methanone  ligand  49  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R01
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
 R01  C1G   C   CR6    0  -0.033  -1.2606   0.1236    3.8872
 R01  C1    C   C      0   0.364  -2.3404   0.2512    2.8710
 R01  O2    O   O      0  -0.388  -3.4881   0.4372    3.2246
 R01  C4A   C   CR6    0  -0.053  -2.0005   0.1488    1.4306
 R01  C3A   C   CR16   0  -0.251  -2.9679  -0.3148    0.5379
 R01  C2A   C   CR16   0  -0.301  -2.7005  -0.3810   -0.8156
 R01  C1A   C   CR6    0   0.094  -1.4687   0.0387   -1.3272
 R01  C2B   C   CR16   0  -0.297  -0.4084   0.9412   -3.4053
 R01  C3B   C   CR16   0  -0.266  -0.1568   0.8777   -4.7649
 R01  C4B   C   CR6    0   0.082  -0.6740  -0.1582   -5.5402
 R01  C1C   C   CH2    0  -0.324  -0.4338  -0.1999   -7.0257
 R01  C5B   C   CR16   0  -0.298  -1.4435  -1.1303   -4.9120
 R01  C6B   C   CR16   0  -0.293  -1.7036  -1.0668   -3.5510
 R01  N1D   N   NT    -1  -0.410   0.9533   0.0332   -7.3753
 R01  C1F   C   CH3    0  -0.524   1.7992  -1.0579   -6.9364
 R01  C1E   C   CH2    0  -0.323   1.0970   0.2897   -8.7988
 R01  C2E   C   C1     0  -0.179   2.4572   0.8083   -9.1447
 R01  C3E   C   C2     0  -0.525   3.2471   0.2829  -10.0729
 R01  C6A   C   CR16   0  -0.299  -0.5138   0.5237   -0.4325
 R01  C5A   C   CR16   0  -0.264  -0.7706   0.5703    0.9273
 R01  C2G   C   CR16   0  -0.264  -1.3857   0.8120    5.0930
 R01  C3G   C   CR16   0  -0.216  -0.4290   0.6834    6.0845
 R01  C4G   C   CR6    0  -0.111   0.6484  -0.1682    5.8752
 R01  C1B   C   CR6    0   0.078  -1.1913  -0.0290   -2.7737
 R01  BR27  BR  BR     0  -0.026   1.9490  -0.3598    7.2249
 R01  C5G   C   CR16   0  -0.212   0.7834  -0.8817    4.6938
 R01  C6G   C   CR16   0  -0.276  -0.1708  -0.7237    3.7002
 R01  H6    H   HCR6   0   0.266  -3.9338  -0.6356    0.9051
 R01  H5    H   HCR6   0   0.262  -3.4691  -0.7422   -1.4869
 R01  H15   H   HCR6   0   0.254  -0.0091   1.7708   -2.8351
 R01  H16   H   HCR6   0   0.248   0.4495   1.6419   -5.2350
 R01  H201  H   HCH2   0   0.254  -1.0361   0.5834   -7.4971
 R01  H202  H   HCH2   0   0.213  -0.8086  -1.1569   -7.4267
 R01  H18   H   HCR6   0   0.252  -1.8424  -1.9557   -5.4899
 R01  H19   H   HCR6   0   0.255  -2.2899  -1.8510   -3.0884
 R01  H271  H   HCH3   0   0.238   1.7436  -1.1690   -5.8536
 R01  H272  H   HCH3   0   0.194   1.5188  -2.0223   -7.3890
 R01  H273  H   HCH3   0   0.240   2.8391  -0.8597   -7.1943
 R01  H251  H   HCH2   0   0.204   0.8696  -0.6006   -9.4088
 R01  H252  H   HCH2   0   0.246   0.3589   1.0518   -9.0706
 R01  H26   H   H      0   0.244   2.7810   1.6882   -8.5954
 R01  H291  H   H      0   0.239   4.2105   0.7143  -10.3111
 R01  H292  H   H      0   0.235   2.9577  -0.6005  -10.6306
 R01  H3    H   HCR6   0   0.263   0.4521   0.8517   -0.7941
 R01  H2    H   HCR6   0   0.274  -0.0078   0.9565    1.5910
 R01  H13   H   HCR6   0   0.276  -2.2289   1.4695    5.2588
 R01  H12   H   HCR6   0   0.287  -0.5307   1.2385    7.0071
 R01  H10   H   HCR6   0   0.288   1.6150  -1.5549    4.5376
 R01  H9    H   HCR6   0   0.284  -0.0660  -1.2904    2.7843

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
 R01  C1G  C1    single    1.488  0.020  1.488
 R01  C1G  C2G   aromatic  1.394  0.020  1.394
 R01  C1G  C6G   aromatic  1.393  0.020  1.393
 R01  C1   O2    double    1.215  0.020  1.215
 R01  C1   C4A   single    1.484  0.020  1.484
 R01  C4A  C3A   aromatic  1.396  0.020  1.396
 R01  C4A  C5A   aromatic  1.394  0.020  1.394
 R01  C3A  C2A   aromatic  1.381  0.020  1.381
 R01  C3A  H6    single    0.930  0.020  1.080
 R01  C2A  C1A   aromatic  1.398  0.020  1.398
 R01  C2A  H5    single    0.930  0.020  1.080
 R01  C1A  C6A   aromatic  1.396  0.020  1.396
 R01  C1A  C1B   single    1.474  0.020  1.474
 R01  C2B  C3B   aromatic  1.384  0.020  1.384
 R01  C2B  C1B   aromatic  1.398  0.020  1.398
 R01  C2B  H15   single    0.930  0.020  1.080
 R01  C3B  C4B   aromatic  1.393  0.020  1.393
 R01  C3B  H16   single    0.930  0.020  1.080
 R01  C4B  C1C   single    1.505  0.020  1.505
 R01  C4B  C5B   aromatic  1.390  0.020  1.390
 R01  C1C  N1D   single    1.449  0.020  1.449
 R01  C1C  H201  single    0.970  0.020  1.090
 R01  C1C  H202  single    0.970  0.020  1.090
 R01  C5B  C6B   aromatic  1.387  0.020  1.387
 R01  C5B  H18   single    0.930  0.020  1.080
 R01  C6B  C1B   aromatic  1.394  0.020  1.394
 R01  C6B  H19   single    0.930  0.020  1.080
 R01  N1D  C1F   single    1.449  0.020  1.449
 R01  N1D  C1E   single    1.453  0.020  1.453
 R01  C1F  H271  single    0.970  0.020  1.090
 R01  C1F  H272  single    0.970  0.020  1.090
 R01  C1F  H273  single    0.970  0.020  1.090
 R01  C1E  C2E   single    1.496  0.020  1.496
 R01  C1E  H251  single    0.970  0.020  1.090
 R01  C1E  H252  single    0.970  0.020  1.090
 R01  C2E  C3E   double    1.327  0.020  1.327
 R01  C2E  H26   single    0.930  0.020  1.080
 R01  C3E  H291  single    0.930  0.020  1.080
 R01  C3E  H292  single    0.930  0.020  1.080
 R01  C6A  C5A   aromatic  1.385  0.020  1.385
 R01  C6A  H3    single    0.930  0.020  1.080
 R01  C5A  H2    single    0.930  0.020  1.080
 R01  C2G  C3G   aromatic  1.384  0.020  1.384
 R01  C2G  H13   single    0.930  0.020  1.080
 R01  C3G  C4G   aromatic  1.389  0.020  1.389
 R01  C3G  H12   single    0.930  0.020  1.080
 R01  C4G  BR27  single    1.884  0.020  1.884
 R01  C4G  C5G   aromatic  1.387  0.020  1.387
 R01  C5G  C6G   aromatic  1.387  0.020  1.387
 R01  C5G  H10   single    0.930  0.020  1.080
 R01  C6G  H9    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
 R01  C6G   C1G  C2G   119.12  3.000
 R01  C6G   C1G  C1    121.88  3.000
 R01  C2G   C1G  C1    118.89  3.000
 R01  C4A   C1   O2    120.63  3.000
 R01  C4A   C1   C1G   119.39  3.000
 R01  O2    C1   C1G   119.98  3.000
 R01  C5A   C4A  C3A   118.76  3.000
 R01  C5A   C4A  C1    122.12  3.000
 R01  C3A   C4A  C1    119.02  3.000
 R01  H6    C3A  C2A   119.41  3.000
 R01  H6    C3A  C4A   120.02  3.000
 R01  C2A   C3A  C4A   120.57  3.000
 R01  H5    C2A  C1A   119.92  3.000
 R01  H5    C2A  C3A   119.09  3.000
 R01  C1A   C2A  C3A   120.98  3.000
 R01  C1B   C1A  C6A   121.08  3.000
 R01  C1B   C1A  C2A   120.72  3.000
 R01  C6A   C1A  C2A   118.20  3.000
 R01  H15   C2B  C1B   120.02  3.000
 R01  H15   C2B  C3B   119.04  3.000
 R01  C1B   C2B  C3B   120.92  3.000
 R01  H16   C3B  C4B   119.40  3.000
 R01  H16   C3B  C2B   119.72  3.000
 R01  C4B   C3B  C2B   120.88  3.000
 R01  C5B   C4B  C1C   120.99  3.000
 R01  C5B   C4B  C3B   118.29  3.000
 R01  C1C   C4B  C3B   120.69  3.000
 R01  H202  C1C  H201  106.10  3.000
 R01  H202  C1C  N1D   112.15  3.000
 R01  H201  C1C  N1D   107.91  3.000
 R01  H202  C1C  C4B   109.18  3.000
 R01  H201  C1C  C4B   108.50  3.000
 R01  N1D   C1C  C4B   112.72  3.000
 R01  H18   C5B  C6B   119.28  3.000
 R01  H18   C5B  C4B   119.70  3.000
 R01  C6B   C5B  C4B   121.02  3.000
 R01  H19   C6B  C1B   119.99  3.000
 R01  H19   C6B  C5B   119.18  3.000
 R01  C1B   C6B  C5B   120.81  3.000
 R01  C1E   N1D  C1F   111.83  3.000
 R01  C1E   N1D  C1C   111.05  3.000
 R01  C1F   N1D  C1C   111.38  3.000
 R01  H273  C1F  H272  107.76  3.000
 R01  H273  C1F  H271  107.59  3.000
 R01  H272  C1F  H271  107.81  3.000
 R01  H273  C1F  N1D   110.40  3.000
 R01  H272  C1F  N1D   112.73  3.000
 R01  H271  C1F  N1D   110.36  3.000
 R01  H252  C1E  H251  106.59  3.000
 R01  H252  C1E  C2E   108.30  3.000
 R01  H251  C1E  C2E   109.84  3.000
 R01  H252  C1E  N1D   107.42  3.000
 R01  H251  C1E  N1D   112.26  3.000
 R01  C2E   C1E  N1D   112.17  3.000
 R01  H26   C2E  C3E   119.78  3.000
 R01  H26   C2E  C1E   115.77  3.000
 R01  C3E   C2E  C1E   124.43  3.000
 R01  H292  C3E  H291  116.70  3.000
 R01  H292  C3E  C2E   121.57  3.000
 R01  H291  C3E  C2E   121.73  3.000
 R01  H3    C6A  C5A   118.92  3.000
 R01  H3    C6A  C1A   120.11  3.000
 R01  C5A   C6A  C1A   120.96  3.000
 R01  H2    C5A  C6A   118.91  3.000
 R01  H2    C5A  C4A   120.55  3.000
 R01  C6A   C5A  C4A   120.53  3.000
 R01  H13   C2G  C3G   119.04  3.000
 R01  H13   C2G  C1G   120.17  3.000
 R01  C3G   C2G  C1G   120.78  3.000
 R01  H12   C3G  C4G   121.07  3.000
 R01  H12   C3G  C2G   119.90  3.000
 R01  C4G   C3G  C2G   119.03  3.000
 R01  C5G   C4G  BR27  119.39  3.000
 R01  C5G   C4G  C3G   121.28  3.000
 R01  BR27  C4G  C3G   119.33  3.000
 R01  C6B   C1B  C2B   118.08  3.000
 R01  C6B   C1B  C1A   120.80  3.000
 R01  C2B   C1B  C1A   121.12  3.000
 R01  H10   C5G  C6G   119.78  3.000
 R01  H10   C5G  C4G   121.21  3.000
 R01  C6G   C5G  C4G   119.01  3.000
 R01  H9    C6G  C5G   118.70  3.000
 R01  H9    C6G  C1G   120.52  3.000
 R01  C5G   C6G  C1G   120.76  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
 R01  CONST_01  C4G   C3G  C2G  C1G     0.00   0.0  0
 R01  CONST_02  C4G   C5G  C6G  C1G     0.00   0.0  0
 R01  CONST_03  C1A   C2A  C3A  C4A     0.00   0.0  0
 R01  CONST_04  C1A   C6A  C5A  C4A     0.00   0.0  0
 R01  CONST_05  C6A   C5A  C4A  C3A     0.00   0.0  0
 R01  CONST_06  C6A   C1A  C2A  C3A     0.00   0.0  0
 R01  CONST_07  C1B   C1A  C2A  C3A   180.00   0.0  0
 R01  CONST_08  C5A   C4A  C3A  C2A     0.00   0.0  0
 R01  CONST_09  C5A   C6A  C1A  C2A     0.00   0.0  0
 R01  CONST_12  C3B   C2B  C1B  C1A   180.00   0.0  0
 R01  CONST_13  C5B   C6B  C1B  C1A   180.00   0.0  0
 R01  CONST_14  C5B   C4B  C3B  C2B     0.00   0.0  0
 R01  CONST_16  C5B   C6B  C1B  C2B     0.00   0.0  0
 R01  CONST_17  C6B   C1B  C2B  C3B     0.00   0.0  0
 R01  CONST_18  C6B   C5B  C4B  C3B     0.00   0.0  0
 R01  CONST_19  C1B   C2B  C3B  C4B     0.00   0.0  0
 R01  CONST_20  C1B   C6B  C5B  C4B     0.00   0.0  0
 R01  CONST_22  C1B   C1A  C6A  C5A   180.00   0.0  0
 R01  CONST_23  C5G   C6G  C1G  C2G     0.00   0.0  0
 R01  CONST_24  C5G   C4G  C3G  C2G     0.00   0.0  0
 R01  CONST_25  C6G   C1G  C2G  C3G     0.00   0.0  0
 R01  CONST_26  C6G   C5G  C4G  C3G     0.00   0.0  0
 R01  CONST_27  C3G   C2G  C1G  C1    180.00   0.0  0
 R01  CONST_28  C5G   C6G  C1G  C1    180.00   0.0  0
 R01  CONST_29  C2A   C3A  C4A  C1    180.00   0.0  0
 R01  CONST_30  C6A   C5A  C4A  C1    180.00   0.0  0
 R01  CONST_31  C1C   C4B  C3B  C2B   180.00   0.0  0
 R01  CONST_32  C6B   C5B  C4B  C1C   180.00   0.0  0
 R01  CONST_33  BR27  C4G  C3G  C2G   180.00   0.0  0
 R01  CONST_34  C6G   C5G  C4G  BR27  180.00   0.0  0
 R01  CONST_35  H12   C3G  C2G  C1G   180.00   0.0  0
 R01  CONST_36  H10   C5G  C6G  C1G   180.00   0.0  0
 R01  CONST_37  H5    C2A  C3A  C4A   180.00   0.0  0
 R01  CONST_38  H3    C6A  C5A  C4A   180.00   0.0  0
 R01  CONST_39  H2    C5A  C4A  C3A   180.00   0.0  0
 R01  CONST_40  H6    C3A  C2A  C1A   180.00   0.0  0
 R01  CONST_41  H15   C2B  C1B  C1A     0.00   0.0  0
 R01  CONST_42  H19   C6B  C1B  C1A     0.00   0.0  0
 R01  CONST_43  H18   C5B  C4B  C3B   180.00   0.0  0
 R01  CONST_44  H16   C3B  C4B  C5B   180.00   0.0  0
 R01  CONST_45  H9    C6G  C1G  C2G   180.00   0.0  0
 R01  CONST_46  H13   C2G  C3G  C4G   180.00   0.0  0
 R01  Var_01    C3A   C4A  C1   C1G   152.07  30.0  2
 R01  Var_02    C2G   C1G  C1   C4A   149.51  30.0  2
 R01  Var_03    N1D   C1C  C4B  C3B    47.31  30.0  2
 R01  Var_04    C3E   C2E  C1E  N1D   127.07  30.0  3
 R01  Var_05    H291  C3E  C2E  C1E   177.88   0.0  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
 R01  chir_01  N1D  C1C  C1F  C1E  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
 R01  plan-1  C1G   0.020
 R01  plan-1  C1    0.020
 R01  plan-1  C2G   0.020
 R01  plan-1  C3G   0.020
 R01  plan-1  C4G   0.020
 R01  plan-1  BR27  0.020
 R01  plan-1  C5G   0.020
 R01  plan-1  C6G   0.020
 R01  plan-1  H13   0.020
 R01  plan-1  H12   0.020
 R01  plan-1  H10   0.020
 R01  plan-1  H9    0.020
 R01  plan-2  C1    0.020
 R01  plan-2  C4A   0.020
 R01  plan-2  C3A   0.020
 R01  plan-2  C2A   0.020
 R01  plan-2  C1A   0.020
 R01  plan-2  C6A   0.020
 R01  plan-2  C5A   0.020
 R01  plan-2  C1B   0.020
 R01  plan-2  H6    0.020
 R01  plan-2  H5    0.020
 R01  plan-2  H3    0.020
 R01  plan-2  H2    0.020
 R01  plan-3  C1A   0.020
 R01  plan-3  C2B   0.020
 R01  plan-3  C3B   0.020
 R01  plan-3  C4B   0.020
 R01  plan-3  C1C   0.020
 R01  plan-3  C5B   0.020
 R01  plan-3  C6B   0.020
 R01  plan-3  C1B   0.020
 R01  plan-3  H15   0.020
 R01  plan-3  H16   0.020
 R01  plan-3  H18   0.020
 R01  plan-3  H19   0.020
 R01  plan-4  C1G   0.020
 R01  plan-4  C1    0.020
 R01  plan-4  O2    0.020
 R01  plan-4  C4A   0.020
 R01  plan-5  C1E   0.020
 R01  plan-5  C2E   0.020
 R01  plan-5  C3E   0.020
 R01  plan-5  H26   0.020
 R01  plan-5  H291  0.020
 R01  plan-5  H292  0.020

