# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 13:54:06 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN[C@H](C1)COc2ccc(NCc3ccccc3)cc2
#
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
 812  812  N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline  ligand  43  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_812
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
 812  C1S   C  CH2   0  -0.290   7.0357   0.9234  -0.6443
 812  N1T   N  NH1   0  -0.610   5.5864   0.8835  -0.5442
 812  C1R   C  CH2   0  -0.447   7.3917  -0.5534  -0.7779
 812  C1Q   C  CH2   0  -0.472   6.3373  -1.2626   0.0916
 812  C1P   C  CH1   0  -0.088   5.2828  -0.1812   0.4018
 812  C1O   C  CH2   0  -0.176   3.8739  -0.7004   0.2312
 812  O1N   O  O2    0  -0.487   2.9751   0.3518   0.5252
 812  C1K   C  CR6   0   0.354   1.6471   0.1321   0.3694
 812  C1J   C  CR16  0  -0.367   1.0828  -1.0930   0.0209
 812  C1I   C  CR16  0  -0.328  -0.2920  -1.2169  -0.1131
 812  C1H   C  CR6   0   0.333  -1.1531  -0.1365   0.0971
 812  C1M   C  CR16  0  -0.328  -0.5748   1.0852   0.4593
 812  C1L   C  CR16  0  -0.340   0.7998   1.2141   0.5851
 812  N1    N  NH1   0  -0.684  -2.5178  -0.2986  -0.0916
 812  C1G   C  CH2   0  -0.341  -3.4449   0.6994   0.3942
 812  C1C   C  CR6   0   0.088  -4.8586   0.3002   0.0695
 812  C1D   C  CR16  0  -0.312  -5.7899   0.0952   1.0810
 812  C1E   C  CR16  0  -0.240  -7.0970  -0.2714   0.7798
 812  C1F   C  CR16  0  -0.267  -7.4830  -0.4418  -0.5415
 812  C1A   C  CR16  0  -0.242  -6.5567  -0.2436  -1.5599
 812  C1B   C  CR16  0  -0.284  -5.2545   0.1231  -1.2557
 812  H1S   H  HCH2  0   0.228   7.3555   1.5192  -1.5014
 812  H1SA  H  HCH2  0   0.194   7.5184   1.3459   0.2498
 812  HN1T  H  HNH1  0   0.347   5.2038   1.7701  -0.2433
 812  H1R   H  HCH2  0   0.230   7.3008  -0.8666  -1.8189
 812  H1RA  H  HCH2  0   0.234   8.4122  -0.7645  -0.4602
 812  H1Q   H  HCH2  0   0.237   5.8982  -2.1108  -0.4381
 812  H1QA  H  HCH2  0   0.240   6.7645  -1.6526   1.0146
 812  H1P   H  HCH1  0   0.218   5.4104   0.1481   1.4448
 812  H1O   H  HCH2  0   0.211   3.7375  -1.0508  -0.7999
 812  H1OA  H  HCH2  0   0.219   3.7067  -1.5514   0.9029
 812  H1J   H  HCR6  0   0.274   1.6949  -1.9683  -0.1514
 812  H1I   H  HCR6  0   0.257  -0.7034  -2.1796  -0.3939
 812  H1M   H  HCR6  0   0.266  -1.1886   1.9558   0.6489
 812  H1L   H  HCR6  0   0.256   1.2200   2.1723   0.8656
 812  HN1   H  HNH1  0   0.373  -2.8335  -1.2431   0.0717
 812  H1G   H  HCH2  0   0.231  -3.3500   0.8735   1.4751
 812  H1GA  H  HCH2  0   0.246  -3.2225   1.6534  -0.0926
 812  H1D   H  HCR6  0   0.252  -5.4917   0.2232   2.1149
 812  H1E   H  HCR6  0   0.255  -7.8098  -0.4262   1.5795
 812  H1F   H  HCR6  0   0.256  -8.4992  -0.7277  -0.7804
 812  H1A   H  HCR6  0   0.255  -6.8520  -0.3740  -2.5932
 812  H1B   H  HCR6  0   0.251  -4.5377   0.2751  -2.0539

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
 812  N1T  C1S   single    1.453  0.020  1.453
 812  C1S  C1R   single    1.525  0.020  1.525
 812  C1S  H1S   single    0.970  0.020  1.090
 812  C1S  H1SA  single    0.970  0.020  1.090
 812  C1P  N1T   single    1.456  0.020  1.456
 812  N1T  HN1T  single    0.890  0.020  1.040
 812  C1Q  C1R   single    1.540  0.020  1.540
 812  C1R  H1R   single    0.970  0.020  1.090
 812  C1R  H1RA  single    0.970  0.020  1.090
 812  C1P  C1Q   single    1.542  0.020  1.542
 812  C1Q  H1Q   single    0.970  0.020  1.090
 812  C1Q  H1QA  single    0.970  0.020  1.090
 812  C1O  C1P   single    1.511  0.020  1.511
 812  C1P  H1P   single    0.970  0.020  1.090
 812  C1O  O1N   single    1.415  0.020  1.415
 812  C1O  H1O   single    0.970  0.020  1.090
 812  C1O  H1OA  single    0.970  0.020  1.090
 812  O1N  C1K   single    1.355  0.020  1.355
 812  C1J  C1K   aromatic  1.393  0.020  1.393
 812  C1K  C1L   aromatic  1.391  0.020  1.391
 812  C1J  C1I   aromatic  1.387  0.020  1.387
 812  C1J  H1J   single    0.930  0.020  1.080
 812  C1I  C1H   aromatic  1.397  0.020  1.397
 812  C1I  H1I   single    0.930  0.020  1.080
 812  C1H  N1    single    1.387  0.020  1.387
 812  C1H  C1M   aromatic  1.399  0.020  1.399
 812  C1L  C1M   aromatic  1.386  0.020  1.386
 812  C1M  H1M   single    0.930  0.020  1.080
 812  C1L  H1L   single    0.930  0.020  1.080
 812  N1   C1G   single    1.446  0.020  1.446
 812  N1   HN1   single    0.890  0.020  1.040
 812  C1G  C1C   single    1.504  0.020  1.504
 812  C1G  H1G   single    0.970  0.020  1.090
 812  C1G  H1GA  single    0.970  0.020  1.090
 812  C1B  C1C   aromatic  1.394  0.020  1.394
 812  C1C  C1D   aromatic  1.390  0.020  1.390
 812  C1D  C1E   aromatic  1.390  0.020  1.390
 812  C1D  H1D   single    0.930  0.020  1.080
 812  C1F  C1E   aromatic  1.387  0.020  1.387
 812  C1E  H1E   single    0.930  0.020  1.080
 812  C1A  C1F   aromatic  1.391  0.020  1.391
 812  C1F  H1F   single    0.930  0.020  1.080
 812  C1B  C1A   aromatic  1.387  0.020  1.387
 812  C1A  H1A   single    0.930  0.020  1.080
 812  C1B  H1B   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
 812  H1SA  C1S  H1S  107.45  3.000
 812  H1SA  C1S  C1R  109.91  3.000
 812  H1S   C1S  C1R  113.04  3.000
 812  H1SA  C1S  N1T  113.09  3.000
 812  H1S   C1S  N1T  111.18  3.000
 812  C1R   C1S  N1T  102.25  3.000
 812  HN1T  N1T  C1P  111.64  3.000
 812  HN1T  N1T  C1S  111.94  3.000
 812  C1P   N1T  C1S  105.83  3.000
 812  H1RA  C1R  H1R  107.50  3.000
 812  H1RA  C1R  C1Q  112.81  3.000
 812  H1R   C1R  C1Q  110.46  3.000
 812  H1RA  C1R  C1S  112.38  3.000
 812  H1R   C1R  C1S  110.01  3.000
 812  C1Q   C1R  C1S  103.69  3.000
 812  H1QA  C1Q  H1Q  106.90  3.000
 812  H1QA  C1Q  C1P  110.42  3.000
 812  H1Q   C1Q  C1P  111.55  3.000
 812  H1QA  C1Q  C1R  112.01  3.000
 812  H1Q   C1Q  C1R  111.05  3.000
 812  C1P   C1Q  C1R  105.00  3.000
 812  H1P   C1P  C1O  108.53  3.000
 812  H1P   C1P  C1Q  108.72  3.000
 812  C1O   C1P  C1Q  111.96  3.000
 812  H1P   C1P  N1T  111.87  3.000
 812  C1O   C1P  N1T  111.85  3.000
 812  C1Q   C1P  N1T  103.86  3.000
 812  H1OA  C1O  H1O  107.98  3.000
 812  H1OA  C1O  O1N  110.66  3.000
 812  H1O   C1O  O1N  110.72  3.000
 812  H1OA  C1O  C1P  109.85  3.000
 812  H1O   C1O  C1P  109.37  3.000
 812  O1N   C1O  C1P  108.26  3.000
 812  C1K   O1N  C1O  118.57  3.000
 812  C1L   C1K  C1J  118.43  3.000
 812  C1L   C1K  O1N  116.94  3.000
 812  C1J   C1K  O1N  124.63  3.000
 812  H1J   C1J  C1I  118.24  3.000
 812  H1J   C1J  C1K  121.48  3.000
 812  C1I   C1J  C1K  120.28  3.000
 812  H1I   C1I  C1H  119.45  3.000
 812  H1I   C1I  C1J  118.73  3.000
 812  C1H   C1I  C1J  121.82  3.000
 812  N1    C1H  C1M  122.94  3.000
 812  C1M   C1H  C1I  117.34  3.000
 812  N1    C1H  C1I  119.70  3.000
 812  H1M   C1M  C1L  118.15  3.000
 812  H1M   C1M  C1H  120.89  3.000
 812  C1L   C1M  C1H  120.96  3.000
 812  H1L   C1L  C1M  119.37  3.000
 812  H1L   C1L  C1K  119.46  3.000
 812  C1M   C1L  C1K  121.17  3.000
 812  HN1   N1   C1G  113.02  3.000
 812  HN1   N1   C1H  113.27  3.000
 812  C1G   N1   C1H  120.29  3.000
 812  H1GA  C1G  H1G  106.37  3.000
 812  H1GA  C1G  C1C  109.05  3.000
 812  H1G   C1G  C1C  109.61  3.000
 812  H1GA  C1G  N1   108.78  3.000
 812  H1G   C1G  N1   112.60  3.000
 812  C1C   C1G  N1   110.29  3.000
 812  C1B   C1C  C1D  118.85  3.000
 812  C1D   C1C  C1G  120.77  3.000
 812  C1B   C1C  C1G  120.37  3.000
 812  H1D   C1D  C1E  119.77  3.000
 812  H1D   C1D  C1C  119.50  3.000
 812  C1E   C1D  C1C  120.73  3.000
 812  H1E   C1E  C1F  120.19  3.000
 812  H1E   C1E  C1D  119.78  3.000
 812  C1F   C1E  C1D  120.02  3.000
 812  H1F   C1F  C1A  120.09  3.000
 812  H1F   C1F  C1E  120.26  3.000
 812  C1A   C1F  C1E  119.64  3.000
 812  H1A   C1A  C1B  119.83  3.000
 812  H1A   C1A  C1F  120.00  3.000
 812  C1B   C1A  C1F  120.17  3.000
 812  H1B   C1B  C1A  119.79  3.000
 812  H1B   C1B  C1C  119.63  3.000
 812  C1A   C1B  C1C  120.58  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
 812  CONST_01  C1H  C1I  C1J  C1K    0.00   0.0  0
 812  CONST_02  C1H  C1M  C1L  C1K    0.00   0.0  0
 812  CONST_03  C1M  C1L  C1K  C1J    0.00   0.0  0
 812  CONST_04  C1M  C1H  C1I  C1J    0.00   0.0  0
 812  CONST_05  C1L  C1K  C1J  C1I    0.00   0.0  0
 812  CONST_06  C1L  C1M  C1H  C1I    0.00   0.0  0
 812  CONST_07  C1F  C1A  C1B  C1C    0.00   0.0  0
 812  CONST_08  C1F  C1E  C1D  C1C    0.00   0.0  0
 812  CONST_09  C1A  C1B  C1C  C1D    0.00   0.0  0
 812  CONST_10  C1A  C1F  C1E  C1D    0.00   0.0  0
 812  CONST_11  C1B  C1C  C1D  C1E    0.00   0.0  0
 812  CONST_12  C1B  C1A  C1F  C1E    0.00   0.0  0
 812  CONST_13  C1I  C1J  C1K  O1N  180.00   0.0  0
 812  CONST_14  C1M  C1L  C1K  O1N  180.00   0.0  0
 812  CONST_15  N1   C1H  C1I  C1J  180.00   0.0  0
 812  CONST_16  N1   C1H  C1M  C1L  180.00   0.0  0
 812  CONST_17  C1A  C1B  C1C  C1G  180.00   0.0  0
 812  CONST_18  C1E  C1D  C1C  C1G  180.00   0.0  0
 812  CONST_19  H1I  C1I  C1J  C1K  180.00   0.0  0
 812  CONST_20  H1M  C1M  C1L  C1K  180.00   0.0  0
 812  CONST_21  H1L  C1L  C1K  C1J  180.00   0.0  0
 812  CONST_22  H1J  C1J  C1I  C1H  180.00   0.0  0
 812  CONST_23  H1A  C1A  C1B  C1C  180.00   0.0  0
 812  CONST_24  H1E  C1E  C1D  C1C  180.00   0.0  0
 812  CONST_25  H1B  C1B  C1C  C1D  180.00   0.0  0
 812  CONST_26  H1F  C1F  C1E  C1D  180.00   0.0  0
 812  CONST_27  H1D  C1D  C1E  C1F  180.00   0.0  0
 812  CONST_28  C1G  N1   C1H  C1I  180.00   0.0  0
 812  Var_01    C1P  C1Q  C1R  C1S   12.07  30.0  1
 812  Var_02    C1Q  C1R  C1S  N1T  -34.26  30.0  1
 812  Var_03    C1P  N1T  C1S  C1R   45.38  30.0  1
 812  Var_04    C1J  C1K  O1N  C1O    4.47  30.0  2
 812  Var_05    C1C  C1G  N1   C1H  179.96  30.0  3
 812  Var_06    C1B  C1C  C1G  N1   -60.35  30.0  2
 812  Var_07    H1O  C1O  O1N  C1K   56.72  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
 812  chir_01  C1P  N1T  C1Q  C1O  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
 812  plan-1  O1N  0.020
 812  plan-1  C1K  0.020
 812  plan-1  C1J  0.020
 812  plan-1  C1I  0.020
 812  plan-1  C1H  0.020
 812  plan-1  C1M  0.020
 812  plan-1  C1L  0.020
 812  plan-1  N1   0.020
 812  plan-1  H1J  0.020
 812  plan-1  H1I  0.020
 812  plan-1  H1M  0.020
 812  plan-1  H1L  0.020
 812  plan-2  C1G  0.020
 812  plan-2  C1C  0.020
 812  plan-2  C1D  0.020
 812  plan-2  C1E  0.020
 812  plan-2  C1F  0.020
 812  plan-2  C1A  0.020
 812  plan-2  C1B  0.020
 812  plan-2  H1D  0.020
 812  plan-2  H1E  0.020
 812  plan-2  H1F  0.020
 812  plan-2  H1A  0.020
 812  plan-2  H1B  0.020
 812  plan-3  C1H  0.020
 812  plan-3  N1   0.020
 812  plan-3  C1G  0.020
 812  plan-3  HN1  0.020

