# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 17:56:34 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 1-[4-[4-methyl-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(c2C)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
 M2Z  M2Z  1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine  ligand  60  31  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M2Z
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
 M2Z  C10   C  CR6   0  -0.028   0.6607   1.3281   0.6831
 M2Z  C13   C  CR16  0  -0.349   3.8214  -0.7552   0.6343
 M2Z  C17   C  CH2   0  -0.301   8.1779  -0.0733  -1.4484
 M2Z  C20   C  CH2   0  -0.302   6.5049  -1.5690   0.2923
 M2Z  C21   C  CR16  0  -0.324   4.2719   1.3437  -0.4195
 M2Z  C22   C  CR16  0  -0.287   2.9635   1.7291  -0.1984
 M2Z  C24   C  CH3   0  -0.763  -0.3143  -0.6876  -0.5018
 M2Z  C26   C  CR6   0   0.345  -4.4229  -1.5194   0.4984
 M2Z  C28   C  CH3   0  -0.440  -3.8446  -3.4107   1.8027
 M2Z  C01   C  CH3   0  -0.440  -5.8576   2.1253  -2.2530
 M2Z  C03   C  CR6   0   0.349  -5.1042   0.3512  -0.8748
 M2Z  C04   C  CR16  0  -0.461  -3.9088   1.0029  -0.5753
 M2Z  C05   C  CR6   0   0.056  -2.9771   0.3904   0.2552
 M2Z  C06   C  CR6   0  -0.047  -1.7224   1.0997   0.5929
 M2Z  C07   C  CR16  0  -0.094  -1.8031   2.3339   1.2295
 M2Z  C09   C  CR16  0  -0.100   0.4456   2.5497   1.3188
 M2Z  C11   C  CR6   0   0.001   2.0488   0.8892   0.4382
 M2Z  C12   C  CR16  0  -0.275   2.5133  -0.3544   0.8550
 M2Z  C14   C  CR6   0   0.364   4.7419   0.0847  -0.0104
 M2Z  C16   C  CH2   0  -0.298   6.6678   0.0480  -1.5030
 M2Z  C19   C  CH2   0  -0.300   8.0203  -1.6555   0.3072
 M2Z  C23   C  CR6   0   0.147  -0.4579   0.5816   0.2847
 M2Z  C25   C  CR16  0  -0.447  -3.2287  -0.8668   0.7934
 M2Z  C29   C  CR6   0   0.168  -5.3603  -0.9157  -0.3450
 M2Z  C31   C  CH3   0  -0.409  -7.6018  -1.2865   0.2020
 M2Z  N08   N  N     0  -0.404  -0.7493   3.0548   1.5826
 M2Z  N15   N  NT    0  -0.518   6.0668  -0.2812  -0.2146
 M2Z  N18   N  NH1   0  -0.597   8.5441  -1.4070  -1.0200
 M2Z  O27   O  O2    0  -0.463  -4.7642  -2.7289   0.9730
 M2Z  O30   O  O2    0  -0.481  -6.5085  -1.5690  -0.6619
 M2Z  H131  H  HCR6  0   0.268   4.1093  -1.7412   0.9695
 M2Z  H172  H  HCH2  0   0.240   8.5764   0.1144  -2.4470
 M2Z  H171  H  HCH2  0   0.197   8.5733   0.7122  -0.7849
 M2Z  H201  H  HCH2  0   0.213   6.0963  -2.3994  -0.3032
 M2Z  H202  H  HCH2  0   0.249   6.1515  -1.6955   1.3161
 M2Z  H211  H  HCR6  0   0.262   4.9331   2.0471  -0.9065
 M2Z  H221  H  HCR6  0   0.251   2.6476   2.7075  -0.5404
 M2Z  H241  H  HCH3  0   0.256  -0.2774  -1.5667   0.1439
 M2Z  H242  H  HCH3  0   0.260  -1.1550  -0.8244  -1.1800
 M2Z  H243  H  HCH3  0   0.261   0.6027  -0.6818  -1.0884
 M2Z  H281  H  HCH3  0   0.230  -3.6305  -2.8567   2.7199
 M2Z  H282  H  HCH3  0   0.263  -4.3113  -4.3564   2.0661
 M2Z  H283  H  HCH3  0   0.228  -2.9028  -3.6158   1.2872
 M2Z  H011  H  HCH3  0   0.230  -5.7415   2.9066  -1.4976
 M2Z  H012  H  HCH3  0   0.230  -4.9829   2.1372  -2.9080
 M2Z  H013  H  HCH3  0   0.262  -6.7433   2.3384  -2.8460
 M2Z  H041  H  HCR6  0   0.278  -3.6848   1.9755  -0.9914
 M2Z  H071  H  HCR6  0   0.259  -2.7779   2.7485   1.4665
 M2Z  H091  H  HCR6  0   0.257   1.3004   3.1418   1.6316
 M2Z  H121  H  HCR6  0   0.251   1.8469  -1.0359   1.3701
 M2Z  H162  H  HCH2  0   0.253   6.4221   1.0680  -1.7875
 M2Z  H161  H  HCH2  0   0.216   6.2757  -0.6137  -2.2889
 M2Z  H191  H  HCH2  0   0.196   8.4052  -0.9458   1.0566
 M2Z  H192  H  HCH2  0   0.240   8.3051  -2.6573   0.6329
 M2Z  H251  H  HCR6  0   0.276  -2.4993  -1.3181   1.4521
 M2Z  H313  H  HCH3  0   0.221  -7.3950  -1.5921   1.2305
 M2Z  H311  H  HCH3  0   0.222  -7.8603  -0.2249   0.1962
 M2Z  H312  H  HCH3  0   0.237  -8.4552  -1.8540  -0.1648
 M2Z  H181  H  HNH1  0   0.357   9.5509  -1.5034  -1.0166
 M2Z  O02   O  O2    0  -0.463  -6.0628   0.8527  -1.6710

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
 M2Z  C19  N18   single    1.448  0.020  1.448
 M2Z  C19  C20   single    1.518  0.020  1.518
 M2Z  N18  C17   single    1.448  0.020  1.448
 M2Z  C20  N15   single    1.452  0.020  1.452
 M2Z  C17  C16   single    1.516  0.020  1.516
 M2Z  N15  C16   single    1.459  0.020  1.459
 M2Z  N15  C14   single    1.390  0.020  1.390
 M2Z  C21  C14   aromatic  1.405  0.020  1.405
 M2Z  C21  C22   aromatic  1.382  0.020  1.382
 M2Z  C14  C13   aromatic  1.403  0.020  1.403
 M2Z  C22  C11   aromatic  1.395  0.020  1.395
 M2Z  C13  C12   aromatic  1.386  0.020  1.386
 M2Z  C11  C12   aromatic  1.391  0.020  1.391
 M2Z  C11  C10   single    1.476  0.020  1.476
 M2Z  C24  C23   single    1.500  0.020  1.500
 M2Z  C10  C23   aromatic  1.403  0.020  1.403
 M2Z  C10  C09   aromatic  1.394  0.020  1.394
 M2Z  C23  C06   aromatic  1.401  0.020  1.401
 M2Z  C09  N08   aromatic  1.324  0.020  1.324
 M2Z  N08  C07   aromatic  1.325  0.020  1.325
 M2Z  C06  C07   aromatic  1.391  0.020  1.391
 M2Z  C06  C05   single    1.480  0.020  1.480
 M2Z  C28  O27   single    1.414  0.020  1.414
 M2Z  C25  C05   aromatic  1.391  0.020  1.391
 M2Z  C25  C26   aromatic  1.392  0.020  1.392
 M2Z  C05  C04   aromatic  1.390  0.020  1.390
 M2Z  C26  O27   single    1.343  0.020  1.343
 M2Z  C26  C29   aromatic  1.398  0.020  1.398
 M2Z  C04  C03   aromatic  1.394  0.020  1.394
 M2Z  C29  C03   aromatic  1.397  0.020  1.397
 M2Z  C29  O30   single    1.359  0.020  1.359
 M2Z  C03  O02   single    1.343  0.020  1.343
 M2Z  C31  O30   single    1.422  0.020  1.422
 M2Z  C01  O02   single    1.414  0.020  1.414
 M2Z  C13  H131  single    0.930  0.020  1.080
 M2Z  C17  H172  single    0.970  0.020  1.090
 M2Z  C17  H171  single    0.970  0.020  1.090
 M2Z  C20  H201  single    0.970  0.020  1.090
 M2Z  C20  H202  single    0.970  0.020  1.090
 M2Z  C21  H211  single    0.930  0.020  1.080
 M2Z  C22  H221  single    0.930  0.020  1.080
 M2Z  C24  H241  single    0.970  0.020  1.090
 M2Z  C24  H242  single    0.970  0.020  1.090
 M2Z  C24  H243  single    0.970  0.020  1.090
 M2Z  C28  H281  single    0.970  0.020  1.090
 M2Z  C28  H282  single    0.970  0.020  1.090
 M2Z  C28  H283  single    0.970  0.020  1.090
 M2Z  C01  H011  single    0.970  0.020  1.090
 M2Z  C01  H012  single    0.970  0.020  1.090
 M2Z  C01  H013  single    0.970  0.020  1.090
 M2Z  C04  H041  single    0.930  0.020  1.080
 M2Z  C07  H071  single    0.930  0.020  1.080
 M2Z  C09  H091  single    0.930  0.020  1.080
 M2Z  C12  H121  single    0.930  0.020  1.080
 M2Z  C16  H162  single    0.970  0.020  1.090
 M2Z  C16  H161  single    0.970  0.020  1.090
 M2Z  C19  H191  single    0.970  0.020  1.090
 M2Z  C19  H192  single    0.970  0.020  1.090
 M2Z  C25  H251  single    0.930  0.020  1.080
 M2Z  C31  H313  single    0.970  0.020  1.090
 M2Z  C31  H311  single    0.970  0.020  1.090
 M2Z  C31  H312  single    0.970  0.020  1.090
 M2Z  N18  H181  single    0.890  0.020  1.040

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
 M2Z  C23   C10  C11   122.99  3.000
 M2Z  C23   C10  C09   118.22  3.000
 M2Z  C11   C10  C09   118.77  3.000
 M2Z  H131  C13  C14   120.94  3.000
 M2Z  H131  C13  C12   117.78  3.000
 M2Z  C14   C13  C12   121.28  3.000
 M2Z  H171  C17  H172  107.30  3.000
 M2Z  H171  C17  N18   112.82  3.000
 M2Z  H172  C17  N18   109.68  3.000
 M2Z  H171  C17  C16   108.79  3.000
 M2Z  H172  C17  C16   108.48  3.000
 M2Z  N18   C17  C16   109.65  3.000
 M2Z  H202  C20  H201  107.47  3.000
 M2Z  H202  C20  N15   109.45  3.000
 M2Z  H201  C20  N15   111.62  3.000
 M2Z  H202  C20  C19   107.92  3.000
 M2Z  H201  C20  C19   109.45  3.000
 M2Z  N15   C20  C19   110.81  3.000
 M2Z  H211  C21  C14   120.64  3.000
 M2Z  H211  C21  C22   118.01  3.000
 M2Z  C14   C21  C22   121.34  3.000
 M2Z  H221  C22  C11   119.77  3.000
 M2Z  H221  C22  C21   118.51  3.000
 M2Z  C11   C22  C21   121.72  3.000
 M2Z  H243  C24  H242  108.39  3.000
 M2Z  H243  C24  H241  107.14  3.000
 M2Z  H242  C24  H241  107.06  3.000
 M2Z  H243  C24  C23   111.02  3.000
 M2Z  H242  C24  C23   111.03  3.000
 M2Z  H241  C24  C23   112.00  3.000
 M2Z  O27   C26  C29   115.57  3.000
 M2Z  C29   C26  C25   120.03  3.000
 M2Z  O27   C26  C25   124.40  3.000
 M2Z  H283  C28  H282  108.73  3.000
 M2Z  H283  C28  H281  108.79  3.000
 M2Z  H282  C28  H281  108.77  3.000
 M2Z  H283  C28  O27   111.97  3.000
 M2Z  H282  C28  O27   106.41  3.000
 M2Z  H281  C28  O27   112.06  3.000
 M2Z  H013  C01  H012  108.84  3.000
 M2Z  H013  C01  H011  108.87  3.000
 M2Z  H012  C01  H011  108.76  3.000
 M2Z  H013  C01  O02   106.42  3.000
 M2Z  H012  C01  O02   111.87  3.000
 M2Z  H011  C01  O02   111.97  3.000
 M2Z  O02   C03  C29   115.63  3.000
 M2Z  O02   C03  C04   124.38  3.000
 M2Z  C29   C03  C04   119.98  3.000
 M2Z  H041  C04  C05   119.16  3.000
 M2Z  H041  C04  C03   121.03  3.000
 M2Z  C05   C04  C03   119.80  3.000
 M2Z  C25   C05  C06   119.89  3.000
 M2Z  C25   C05  C04   120.55  3.000
 M2Z  C06   C05  C04   119.55  3.000
 M2Z  C23   C06  C07   118.76  3.000
 M2Z  C07   C06  C05   118.71  3.000
 M2Z  C23   C06  C05   122.53  3.000
 M2Z  H071  C07  N08   116.64  3.000
 M2Z  H071  C07  C06   119.40  3.000
 M2Z  N08   C07  C06   123.96  3.000
 M2Z  H091  C09  N08   116.43  3.000
 M2Z  H091  C09  C10   119.20  3.000
 M2Z  N08   C09  C10   124.37  3.000
 M2Z  C12   C11  C22   117.12  3.000
 M2Z  C12   C11  C10   122.00  3.000
 M2Z  C22   C11  C10   120.87  3.000
 M2Z  H121  C12  C11   119.95  3.000
 M2Z  H121  C12  C13   118.32  3.000
 M2Z  C11   C12  C13   121.73  3.000
 M2Z  N15   C14  C21   120.81  3.000
 M2Z  C21   C14  C13   116.80  3.000
 M2Z  N15   C14  C13   122.37  3.000
 M2Z  H161  C16  H162  107.27  3.000
 M2Z  H161  C16  N15   110.39  3.000
 M2Z  H162  C16  N15   110.46  3.000
 M2Z  H161  C16  C17   109.44  3.000
 M2Z  H162  C16  C17   108.04  3.000
 M2Z  N15   C16  C17   111.13  3.000
 M2Z  H192  C19  H191  107.29  3.000
 M2Z  H192  C19  N18   109.67  3.000
 M2Z  H191  C19  N18   112.74  3.000
 M2Z  H192  C19  C20   108.41  3.000
 M2Z  H191  C19  C20   108.59  3.000
 M2Z  N18   C19  C20   110.02  3.000
 M2Z  C06   C23  C24   120.98  3.000
 M2Z  C06   C23  C10   117.43  3.000
 M2Z  C24   C23  C10   121.52  3.000
 M2Z  H251  C25  C05   119.40  3.000
 M2Z  H251  C25  C26   120.79  3.000
 M2Z  C05   C25  C26   119.80  3.000
 M2Z  O30   C29  C03   120.18  3.000
 M2Z  O30   C29  C26   119.98  3.000
 M2Z  C03   C29  C26   119.83  3.000
 M2Z  H312  C31  H311  108.62  3.000
 M2Z  H312  C31  H313  108.65  3.000
 M2Z  H311  C31  H313  108.75  3.000
 M2Z  H312  C31  O30   107.13  3.000
 M2Z  H311  C31  O30   111.83  3.000
 M2Z  H313  C31  O30   111.76  3.000
 M2Z  C09   N08  C07   117.21  3.000
 M2Z  C16   N15  C14   117.58  3.000
 M2Z  C14   N15  C20   118.03  3.000
 M2Z  C16   N15  C20   112.59  3.000
 M2Z  H181  N18  C19   109.91  3.000
 M2Z  H181  N18  C17   109.91  3.000
 M2Z  C19   N18  C17   109.73  3.000
 M2Z  C28   O27  C26   118.44  3.000
 M2Z  C31   O30  C29   114.37  3.000
 M2Z  C03   O02  C01   118.44  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
 M2Z  CONST_01  C21   C22  C11  C10   180.00   0.0  0
 M2Z  CONST_02  C13   C12  C11  C10   180.00   0.0  0
 M2Z  CONST_03  C07   C06  C23  C10     0.00   0.0  0
 M2Z  CONST_04  C05   C06  C23  C10   180.00   0.0  0
 M2Z  CONST_05  C07   N08  C09  C10     0.00   0.0  0
 M2Z  CONST_06  C22   C21  C14  C13     0.00   0.0  0
 M2Z  CONST_07  C22   C11  C12  C13     0.00   0.0  0
 M2Z  CONST_08  C12   C13  C14  C21     0.00   0.0  0
 M2Z  CONST_09  C12   C11  C22  C21     0.00   0.0  0
 M2Z  CONST_12  C06   C05  C25  C26   180.00   0.0  0
 M2Z  CONST_13  C04   C05  C25  C26     0.00   0.0  0
 M2Z  CONST_14  C04   C03  C29  C26     0.00   0.0  0
 M2Z  CONST_15  C06   C05  C04  C03   180.00   0.0  0
 M2Z  CONST_16  C25   C05  C04  C03     0.00   0.0  0
 M2Z  CONST_17  C25   C26  C29  C03     0.00   0.0  0
 M2Z  CONST_20  N08   C07  C06  C05   180.00   0.0  0
 M2Z  CONST_21  C29   C26  C25  C05     0.00   0.0  0
 M2Z  CONST_22  C29   C03  C04  C05     0.00   0.0  0
 M2Z  CONST_23  C11   C10  C23  C06   180.00   0.0  0
 M2Z  CONST_24  C09   C10  C23  C06     0.00   0.0  0
 M2Z  CONST_25  C09   N08  C07  C06     0.00   0.0  0
 M2Z  CONST_28  C14   C21  C22  C11     0.00   0.0  0
 M2Z  CONST_29  C14   C13  C12  C11     0.00   0.0  0
 M2Z  CONST_30  N08   C09  C10  C11   180.00   0.0  0
 M2Z  CONST_32  N08   C09  C10  C23     0.00   0.0  0
 M2Z  CONST_33  N08   C07  C06  C23     0.00   0.0  0
 M2Z  CONST_35  N15   C14  C21  C22   180.00   0.0  0
 M2Z  CONST_36  N15   C14  C13  C12   180.00   0.0  0
 M2Z  CONST_37  C11   C10  C23  C24     0.00   0.0  0
 M2Z  CONST_38  C09   C10  C23  C24   180.00   0.0  0
 M2Z  CONST_39  C07   C06  C23  C24   180.00   0.0  0
 M2Z  CONST_40  C05   C06  C23  C24     0.00   0.0  0
 M2Z  CONST_41  O02   C03  C29  C26   180.00   0.0  0
 M2Z  CONST_42  O27   C26  C29  C03   180.00   0.0  0
 M2Z  CONST_43  O30   C29  C03  C04   180.00   0.0  0
 M2Z  CONST_44  O27   C26  C25  C05   180.00   0.0  0
 M2Z  CONST_45  O02   C03  C04  C05   180.00   0.0  0
 M2Z  CONST_46  O30   C29  C26  C25   180.00   0.0  0
 M2Z  CONST_47  H221  C22  C11  C10     0.00   0.0  0
 M2Z  CONST_48  H121  C12  C11  C10     0.00   0.0  0
 M2Z  CONST_49  H211  C21  C14  C13   180.00   0.0  0
 M2Z  CONST_50  H131  C13  C14  C21   180.00   0.0  0
 M2Z  CONST_51  H251  C25  C05  C04   180.00   0.0  0
 M2Z  CONST_52  H071  C07  C06  C05     0.00   0.0  0
 M2Z  CONST_53  H041  C04  C05  C06     0.00   0.0  0
 M2Z  CONST_54  H091  C09  N08  C07   180.00   0.0  0
 M2Z  Var_01    C20   N15  C14  C13    -1.50  30.0  2
 M2Z  Var_02    C20   C19  N18  C17    61.39  30.0  1
 M2Z  Var_03    C19   C20  N15  C14  -165.40  30.0  1
 M2Z  Var_04    C19   N18  C17  C16   -61.20  30.0  1
 M2Z  Var_05    N18   C19  C20  N15   -56.51  30.0  1
 M2Z  Var_06    N18   C17  C16  N15    56.41  30.0  1
 M2Z  Var_07    C25   C26  O27  C28    -1.62  30.0  1
 M2Z  Var_08    C04   C03  O02  C01     0.12  30.0  3
 M2Z  Var_09    H241  C24  C23  C10    92.74  30.0  2
 M2Z  Var_10    H281  C28  O27  C26    61.52  30.0  3
 M2Z  Var_11    H011  C01  O02  C03   -60.88  30.0  3
 M2Z  Var_12    H313  C31  O30  C29   -61.94  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
 M2Z  plan-1  C10   0.020
 M2Z  plan-1  C24   0.020
 M2Z  plan-1  C05   0.020
 M2Z  plan-1  C06   0.020
 M2Z  plan-1  C07   0.020
 M2Z  plan-1  C09   0.020
 M2Z  plan-1  C11   0.020
 M2Z  plan-1  C23   0.020
 M2Z  plan-1  N08   0.020
 M2Z  plan-1  H071  0.020
 M2Z  plan-1  H091  0.020
 M2Z  plan-2  C10   0.020
 M2Z  plan-2  C13   0.020
 M2Z  plan-2  C21   0.020
 M2Z  plan-2  C22   0.020
 M2Z  plan-2  C11   0.020
 M2Z  plan-2  C12   0.020
 M2Z  plan-2  C14   0.020
 M2Z  plan-2  N15   0.020
 M2Z  plan-2  H131  0.020
 M2Z  plan-2  H211  0.020
 M2Z  plan-2  H221  0.020
 M2Z  plan-2  H121  0.020
 M2Z  plan-3  C26   0.020
 M2Z  plan-3  C03   0.020
 M2Z  plan-3  C04   0.020
 M2Z  plan-3  C05   0.020
 M2Z  plan-3  C06   0.020
 M2Z  plan-3  C25   0.020
 M2Z  plan-3  C29   0.020
 M2Z  plan-3  O27   0.020
 M2Z  plan-3  O30   0.020
 M2Z  plan-3  H041  0.020
 M2Z  plan-3  H251  0.020
 M2Z  plan-3  O02   0.020

