# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 00:53:33 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)c2cncc(c2)c3ccc(cc3)N4CCNCC4
#
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
 844  844  1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine  ligand  57  30  .  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_844
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
 844  C01   C  CH3   0  -0.440  -3.1978   3.6096   1.2267
 844  O02   O  O2    0  -0.463  -4.2927   2.9236   0.6515
 844  C03   C  CR6   0   0.356  -4.1714   1.6073   0.4150
 844  C04   C  CR6   0   0.169  -5.2975   0.9864  -0.1325
 844  O05   O  O2    0  -0.480  -6.4229   1.7059  -0.3766
 844  C06   C  CH3   0  -0.409  -6.4733   2.2902  -1.6721
 844  C07   C  CR6   0   0.353  -5.2682  -0.3820  -0.4149
 844  C08   C  CR16  0  -0.485  -4.1262  -1.1279  -0.1344
 844  C09   C  CR6   0   0.122  -3.0102  -0.5044   0.4168
 844  C10   C  CR16  0  -0.483  -3.0300   0.8598   0.6927
 844  C11   C  CR6   0   0.008  -1.8003  -1.2926   0.7155
 844  C12   C  CR16  0  -0.263  -0.5257  -0.7987   0.4613
 844  C13   C  CR6   0   0.028   0.5992  -1.5657   0.7532
 844  C14   C  CR16  0  -0.118   0.3719  -2.8286   1.3040
 844  N15   N  N     0  -0.391  -0.8343  -3.3194   1.5472
 844  C16   C  CR16  0  -0.112  -1.8904  -2.5727   1.2605
 844  C17   C  CR6   0   0.057   1.9603  -1.0764   0.4897
 844  C18   C  CR16  0  -0.298   2.9873  -1.9408   0.1022
 844  C19   C  CR16  0  -0.322   4.2642  -1.4827  -0.1533
 844  C20   C  CR6   0   0.369   4.5922  -0.1208  -0.0338
 844  C21   C  CR16  0  -0.347   3.5623   0.7435   0.3677
 844  C22   C  CR16  0  -0.300   2.2832   0.2726   0.6127
 844  N23   N  NT    0  -0.518   5.8671   0.3348  -0.3346
 844  C24   C  CH2   0  -0.301   6.1156   1.7636  -0.2659
 844  C25   C  CH2   0  -0.300   7.4117   2.1207  -0.9711
 844  N26   N  NH1   0  -0.597   8.5086   1.3646  -0.4039
 844  C27   C  CH2   0  -0.301   8.2751  -0.0512  -0.6004
 844  C28   C  CH2   0  -0.297   7.0035  -0.4608   0.1171
 844  O29   O  O2    0  -0.463  -6.3885  -0.8860  -0.9570
 844  C30   C  CH3   0  -0.441  -6.4188  -2.2608  -1.2874
 844  H011  H  HCH3  0   0.263  -3.5082   4.6455   1.3359
 844  H012  H  HCH3  0   0.231  -2.9398   3.2142   2.2123
 844  H013  H  HCH3  0   0.229  -2.3114   3.5740   0.5881
 844  H10   H  HCR6  0   0.278  -2.1633   1.3203   1.1464
 844  H061  H  HCH3  0   0.222  -6.4057   1.5360  -2.4595
 844  H062  H  HCH3  0   0.238  -7.4320   2.7987  -1.7572
 844  H063  H  HCH3  0   0.222  -5.6753   3.0225  -1.8175
 844  H08   H  HCR6  0   0.279  -4.0853  -2.1832  -0.3675
 844  H12   H  HCR6  0   0.264  -0.4108   0.1748  -0.0013
 844  H16   H  HCR6  0   0.260  -2.8612  -2.9990   1.4907
 844  H14   H  HCR6  0   0.259   1.2093  -3.4638   1.5738
 844  H18   H  HCR6  0   0.251   2.7851  -2.9959  -0.0361
 844  H22   H  HCR6  0   0.250   1.5313   0.9815   0.9389
 844  H19   H  HCR6  0   0.264   5.0044  -2.1994  -0.4811
 844  H21   H  HCR6  0   0.269   3.7473   1.7979   0.5146
 844  H241  H  HCH2  0   0.250   5.3051   2.2961  -0.7641
 844  H242  H  HCH2  0   0.214   6.1536   2.1162   0.7756
 844  H281  H  HCH2  0   0.218   7.1430  -0.3465   1.2016
 844  H282  H  HCH2  0   0.254   6.8291  -1.5160  -0.0785
 844  H251  H  HCH2  0   0.197   7.2856   1.9388  -2.0502
 844  H252  H  HCH2  0   0.241   7.5931   3.1888  -0.8396
 844  H26   H  HNH1  0   0.357   9.3770   1.6354  -0.8458
 844  H271  H  HCH2  0   0.197   8.1847  -0.3245  -1.6640
 844  H272  H  HCH2  0   0.240   9.1078  -0.6221  -0.1859
 844  H301  H  HCH3  0   0.263  -7.4000  -2.4521  -1.7145
 844  H302  H  HCH3  0   0.231  -5.6566  -2.5197  -2.0266
 844  H303  H  HCH3  0   0.230  -6.2877  -2.8964  -0.4080

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
 844  C01  O02   single    1.414  0.020  1.414
 844  O02  C03   single    1.343  0.020  1.343
 844  C03  C04   aromatic  1.398  0.020  1.398
 844  C03  C10   aromatic  1.392  0.020  1.392
 844  C04  O05   single    1.358  0.020  1.358
 844  C04  C07   aromatic  1.398  0.020  1.398
 844  O05  C06   single    1.422  0.020  1.422
 844  C07  C08   aromatic  1.393  0.020  1.393
 844  C07  O29   single    1.343  0.020  1.343
 844  C08  C09   aromatic  1.392  0.020  1.392
 844  C09  C10   aromatic  1.392  0.020  1.392
 844  C09  C11   single    1.475  0.020  1.475
 844  C11  C12   aromatic  1.390  0.020  1.390
 844  C11  C16   aromatic  1.394  0.020  1.394
 844  C12  C13   aromatic  1.392  0.020  1.392
 844  C13  C14   aromatic  1.396  0.020  1.396
 844  C13  C17   single    1.470  0.020  1.470
 844  C14  N15   aromatic  1.325  0.020  1.325
 844  N15  C16   aromatic  1.325  0.020  1.325
 844  C17  C18   aromatic  1.397  0.020  1.397
 844  C17  C22   aromatic  1.393  0.020  1.393
 844  C18  C19   aromatic  1.380  0.020  1.380
 844  C19  C20   aromatic  1.406  0.020  1.406
 844  C20  C21   aromatic  1.403  0.020  1.403
 844  C20  N23   single    1.387  0.020  1.387
 844  C21  C22   aromatic  1.385  0.020  1.385
 844  N23  C24   single    1.452  0.020  1.452
 844  N23  C28   single    1.459  0.020  1.459
 844  C24  C25   single    1.518  0.020  1.518
 844  C25  N26   single    1.448  0.020  1.448
 844  N26  C27   single    1.448  0.020  1.448
 844  C27  C28   single    1.516  0.020  1.516
 844  O29  C30   single    1.414  0.020  1.414
 844  C01  H011  single    0.970  0.020  1.090
 844  C01  H012  single    0.970  0.020  1.090
 844  C01  H013  single    0.970  0.020  1.090
 844  C10  H10   single    0.930  0.020  1.080
 844  C06  H061  single    0.970  0.020  1.090
 844  C06  H062  single    0.970  0.020  1.090
 844  C06  H063  single    0.970  0.020  1.090
 844  C08  H08   single    0.930  0.020  1.080
 844  C12  H12   single    0.930  0.020  1.080
 844  C16  H16   single    0.930  0.020  1.080
 844  C14  H14   single    0.930  0.020  1.080
 844  C18  H18   single    0.930  0.020  1.080
 844  C22  H22   single    0.930  0.020  1.080
 844  C19  H19   single    0.930  0.020  1.080
 844  C21  H21   single    0.930  0.020  1.080
 844  C24  H241  single    0.970  0.020  1.090
 844  C24  H242  single    0.970  0.020  1.090
 844  C28  H281  single    0.970  0.020  1.090
 844  C28  H282  single    0.970  0.020  1.090
 844  C25  H251  single    0.970  0.020  1.090
 844  C25  H252  single    0.970  0.020  1.090
 844  N26  H26   single    0.890  0.020  1.040
 844  C27  H271  single    0.970  0.020  1.090
 844  C27  H272  single    0.970  0.020  1.090
 844  C30  H301  single    0.970  0.020  1.090
 844  C30  H302  single    0.970  0.020  1.090
 844  C30  H303  single    0.970  0.020  1.090

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
 844  H013  C01  H012  108.88  3.000
 844  H013  C01  H011  108.74  3.000
 844  H012  C01  H011  108.76  3.000
 844  H013  C01  O02   111.99  3.000
 844  H012  C01  O02   111.97  3.000
 844  H011  C01  O02   106.39  3.000
 844  C03   O02  C01   118.50  3.000
 844  C10   C03  C04   120.01  3.000
 844  C10   C03  O02   124.41  3.000
 844  C04   C03  O02   115.58  3.000
 844  C07   C04  O05   119.99  3.000
 844  C07   C04  C03   119.82  3.000
 844  O05   C04  C03   120.18  3.000
 844  C06   O05  C04   114.26  3.000
 844  H063  C06  H062  108.64  3.000
 844  H063  C06  H061  108.76  3.000
 844  H062  C06  H061  108.71  3.000
 844  H063  C06  O05   111.76  3.000
 844  H062  C06  O05   107.12  3.000
 844  H061  C06  O05   111.76  3.000
 844  O29   C07  C08   124.37  3.000
 844  O29   C07  C04   115.57  3.000
 844  C08   C07  C04   120.06  3.000
 844  H08   C08  C09   119.47  3.000
 844  H08   C08  C07   120.68  3.000
 844  C09   C08  C07   119.82  3.000
 844  C11   C09  C10   119.69  3.000
 844  C11   C09  C08   119.91  3.000
 844  C10   C09  C08   120.40  3.000
 844  H10   C10  C09   119.29  3.000
 844  H10   C10  C03   120.81  3.000
 844  C09   C10  C03   119.89  3.000
 844  C16   C11  C12   117.19  3.000
 844  C16   C11  C09   121.13  3.000
 844  C12   C11  C09   121.69  3.000
 844  H12   C12  C13   119.90  3.000
 844  H12   C12  C11   119.62  3.000
 844  C13   C12  C11   120.44  3.000
 844  C17   C13  C14   121.49  3.000
 844  C17   C13  C12   121.80  3.000
 844  C14   C13  C12   116.70  3.000
 844  H14   C14  N15   116.12  3.000
 844  H14   C14  C13   120.12  3.000
 844  N15   C14  C13   123.76  3.000
 844  C16   N15  C14   118.51  3.000
 844  H16   C16  N15   116.48  3.000
 844  H16   C16  C11   120.11  3.000
 844  N15   C16  C11   123.40  3.000
 844  C22   C17  C18   116.96  3.000
 844  C22   C17  C13   121.42  3.000
 844  C18   C17  C13   121.62  3.000
 844  H18   C18  C19   118.18  3.000
 844  H18   C18  C17   120.05  3.000
 844  C19   C18  C17   121.73  3.000
 844  H19   C19  C20   120.54  3.000
 844  H19   C19  C18   117.99  3.000
 844  C20   C19  C18   121.44  3.000
 844  N23   C20  C21   122.31  3.000
 844  N23   C20  C19   120.95  3.000
 844  C21   C20  C19   116.73  3.000
 844  H21   C21  C22   117.77  3.000
 844  H21   C21  C20   120.95  3.000
 844  C22   C21  C20   121.27  3.000
 844  H22   C22  C21   118.14  3.000
 844  H22   C22  C17   119.96  3.000
 844  C21   C22  C17   121.87  3.000
 844  C28   N23  C24   112.88  3.000
 844  C28   N23  C20   118.02  3.000
 844  C24   N23  C20   118.05  3.000
 844  H242  C24  H241  107.57  3.000
 844  H242  C24  C25   109.56  3.000
 844  H241  C24  C25   107.91  3.000
 844  H242  C24  N23   111.47  3.000
 844  H241  C24  N23   109.38  3.000
 844  C25   C24  N23   110.83  3.000
 844  H252  C25  H251  107.38  3.000
 844  H252  C25  N26   109.75  3.000
 844  H251  C25  N26   112.59  3.000
 844  H252  C25  C24   108.43  3.000
 844  H251  C25  C24   108.57  3.000
 844  N26   C25  C24   110.00  3.000
 844  H26   N26  C27   109.94  3.000
 844  H26   N26  C25   109.85  3.000
 844  C27   N26  C25   109.58  3.000
 844  H272  C27  H271  107.43  3.000
 844  H272  C27  C28   108.58  3.000
 844  H271  C27  C28   108.71  3.000
 844  H272  C27  N26   109.69  3.000
 844  H271  C27  N26   112.75  3.000
 844  C28   C27  N26   109.58  3.000
 844  H282  C28  H281  107.38  3.000
 844  H282  C28  C27   108.15  3.000
 844  H281  C28  C27   109.40  3.000
 844  H282  C28  N23   110.41  3.000
 844  H281  C28  N23   110.34  3.000
 844  C27   C28  N23   111.06  3.000
 844  C30   O29  C07   118.49  3.000
 844  H303  C30  H302  108.83  3.000
 844  H303  C30  H301  108.79  3.000
 844  H302  C30  H301  108.79  3.000
 844  H303  C30  O29   112.01  3.000
 844  H302  C30  O29   111.92  3.000
 844  H301  C30  O29   106.39  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
 844  CONST_01  C08   C07  C04  C03     0.00   0.0  0
 844  CONST_02  C08   C09  C10  C03     0.00   0.0  0
 844  CONST_03  C11   C09  C10  C03   180.00   0.0  0
 844  CONST_04  C09   C10  C03  C04     0.00   0.0  0
 844  CONST_05  C09   C08  C07  C04     0.00   0.0  0
 844  CONST_06  C10   C03  C04  C07     0.00   0.0  0
 844  CONST_07  C10   C09  C08  C07     0.00   0.0  0
 844  CONST_08  C11   C09  C08  C07   180.00   0.0  0
 844  CONST_11  C13   C12  C11  C09   180.00   0.0  0
 844  CONST_12  N15   C16  C11  C09   180.00   0.0  0
 844  CONST_15  C14   C13  C12  C11     0.00   0.0  0
 844  CONST_16  C17   C13  C12  C11   180.00   0.0  0
 844  CONST_17  C14   N15  C16  C11     0.00   0.0  0
 844  CONST_18  N15   C16  C11  C12     0.00   0.0  0
 844  CONST_19  N15   C14  C13  C12     0.00   0.0  0
 844  CONST_22  C16   C11  C12  C13     0.00   0.0  0
 844  CONST_23  C16   N15  C14  C13     0.00   0.0  0
 844  CONST_24  C19   C18  C17  C13   180.00   0.0  0
 844  CONST_25  C21   C22  C17  C13   180.00   0.0  0
 844  CONST_28  C17   C13  C14  N15   180.00   0.0  0
 844  CONST_29  C20   C19  C18  C17     0.00   0.0  0
 844  CONST_30  C20   C21  C22  C17     0.00   0.0  0
 844  CONST_31  C21   C22  C17  C18     0.00   0.0  0
 844  CONST_32  C21   C20  C19  C18     0.00   0.0  0
 844  CONST_33  C22   C17  C18  C19     0.00   0.0  0
 844  CONST_34  C22   C21  C20  C19     0.00   0.0  0
 844  CONST_35  N23   C20  C19  C18   180.00   0.0  0
 844  CONST_36  N23   C20  C21  C22   180.00   0.0  0
 844  CONST_37  C07   C04  C03  O02   180.00   0.0  0
 844  CONST_38  C09   C10  C03  O02   180.00   0.0  0
 844  CONST_39  O29   C07  C04  C03   180.00   0.0  0
 844  CONST_40  C10   C03  C04  O05   180.00   0.0  0
 844  CONST_41  C08   C07  C04  O05   180.00   0.0  0
 844  CONST_42  O29   C07  C08  C09   180.00   0.0  0
 844  CONST_43  H10   C10  C03  C04   180.00   0.0  0
 844  CONST_44  H08   C08  C07  C04   180.00   0.0  0
 844  CONST_45  H12   C12  C11  C09     0.00   0.0  0
 844  CONST_46  H16   C16  C11  C09     0.00   0.0  0
 844  CONST_47  H14   C14  C13  C12   180.00   0.0  0
 844  CONST_48  H18   C18  C17  C13     0.00   0.0  0
 844  CONST_49  H22   C22  C17  C13     0.00   0.0  0
 844  CONST_50  H19   C19  C18  C17   180.00   0.0  0
 844  CONST_51  H21   C21  C22  C17   180.00   0.0  0
 844  Var_01    C24   N23  C20  C19   176.41  30.0  2
 844  Var_02    C25   C24  N23  C20  -164.70  30.0  1
 844  Var_03    C27   C28  N23  C20   164.38  30.0  1
 844  Var_04    N26   C25  C24  N23   -56.30  30.0  1
 844  Var_05    N26   C27  C28  N23    56.45  30.0  1
 844  Var_06    C27   N26  C25  C24    61.74  30.0  1
 844  Var_07    C28   C27  N26  C25   -61.67  30.0  1
 844  Var_08    C04   C03  O02  C01   178.93  30.0  2
 844  Var_09    C07   C04  O05  C06   -90.99  30.0  2
 844  Var_10    H011  C01  O02  C03  -179.65  30.0  3
 844  Var_11    H061  C06  O05  C04    58.70  30.0  3
 844  Var_12    H301  C30  O29  C07  -179.48  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
 844  plan-1  O02  0.020
 844  plan-1  C03  0.020
 844  plan-1  C04  0.020
 844  plan-1  O05  0.020
 844  plan-1  C07  0.020
 844  plan-1  C08  0.020
 844  plan-1  C09  0.020
 844  plan-1  C10  0.020
 844  plan-1  C11  0.020
 844  plan-1  O29  0.020
 844  plan-1  H10  0.020
 844  plan-1  H08  0.020
 844  plan-2  C09  0.020
 844  plan-2  C11  0.020
 844  plan-2  C12  0.020
 844  plan-2  C13  0.020
 844  plan-2  C14  0.020
 844  plan-2  N15  0.020
 844  plan-2  C16  0.020
 844  plan-2  C17  0.020
 844  plan-2  H12  0.020
 844  plan-2  H16  0.020
 844  plan-2  H14  0.020
 844  plan-3  C13  0.020
 844  plan-3  C17  0.020
 844  plan-3  C18  0.020
 844  plan-3  C19  0.020
 844  plan-3  C20  0.020
 844  plan-3  C21  0.020
 844  plan-3  C22  0.020
 844  plan-3  N23  0.020
 844  plan-3  H18  0.020
 844  plan-3  H22  0.020
 844  plan-3  H19  0.020
 844  plan-3  H21  0.020

