# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:03:05 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-[4-(aminomethyl)-2-chlorophenoxy]-5-pyridin-2-ylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(Oc2ccc(cc2O)c3ccccn3)c(Cl)c1
#
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
 7PC  7PC  2-[4-(aminomethyl)-2-chlorophenoxy]-5-pyridin-2-ylphenol  ligand  38  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7PC
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
 7PC  CL2   CL  CL    0  -0.111  -3.6741  -2.2229   0.3744
 7PC  C15   C   CR6   0  -0.120  -3.3220  -0.5486   0.1222
 7PC  C16   C   CR16  0  -0.251  -4.3415   0.3308  -0.1990
 7PC  C14   C   CR6   0   0.415  -2.0096  -0.1071   0.2552
 7PC  C19   C   CR16  0  -0.320  -1.7333   1.2391   0.0628
 7PC  C22   C   CR16  0  -0.291  -2.7575   2.1158  -0.2609
 7PC  C17   C   CR6   0   0.061  -4.0698   1.6790  -0.4041
 7PC  C29   C   CH2   0  -0.328  -5.1599   2.6426  -0.8015
 7PC  N30   N   NH2   0  -0.795  -6.4591   2.2409  -0.2965
 7PC  O13   O   O2    0  -0.510  -1.0739  -1.0325   0.6057
 7PC  C2    C   CR6   0   0.203   0.2503  -0.7589   0.3683
 7PC  C1    C   CR6   0   0.330   1.0916  -0.6395   1.4743
 7PC  O22   O   OH1   0  -0.621   0.6388  -0.7394   2.7358
 7PC  C6    C   CR16  0  -0.392   2.4446  -0.4069   1.2664
 7PC  C5    C   CR6   0   0.086   2.9593  -0.2701  -0.0201
 7PC  C4    C   CR16  0  -0.345   2.1005  -0.3986  -1.1133
 7PC  C3    C   CR16  0  -0.280   0.7533  -0.6466  -0.9161
 7PC  C7    C   CR6   0   0.227   4.4040  -0.0047  -0.2032
 7PC  N23   N   N     0  -0.428   5.2081  -0.3385   0.8055
 7PC  C24   C   CR16  0  -0.072   6.5095  -0.1196   0.6894
 7PC  C25   C   CR16  0  -0.327   7.0933   0.4435  -0.4356
 7PC  C26   C   CR16  0  -0.150   6.2608   0.8039  -1.4838
 7PC  C27   C   CR16  0  -0.338   4.8987   0.5824  -1.3683
 7PC  H16   H   HCR6  0   0.273  -5.3560  -0.0338  -0.2902
 7PC  H19   H   HCR6  0   0.288  -0.7234   1.6125   0.1729
 7PC  H22   H   HCR6  0   0.260  -2.5220   3.1641  -0.3994
 7PC  H291  H   HCH2  0   0.218  -4.8542   3.6527  -0.4984
 7PC  H292  H   HCH2  0   0.246  -5.2186   2.6658  -1.8936
 7PC  H301  H   HNH2  0   0.346  -6.4951   2.3847   0.7050
 7PC  H302  H   HNH2  0   0.357  -7.1714   2.8408  -0.6912
 7PC  HO22  H   HOH1  0   0.476  -0.3018  -0.9548   2.7433
 7PC  H6    H   HCR6  0   0.267   3.0994  -0.3159   2.1231
 7PC  H4    H   HCR6  0   0.259   2.4737  -0.3306  -2.1258
 7PC  H3    H   HCR6  0   0.285   0.0890  -0.7575  -1.7642
 7PC  H24   H   HCR6  0   0.263   7.1229  -0.4101   1.5354
 7PC  H25   H   HCR6  0   0.273   8.1623   0.5972  -0.4814
 7PC  H26   H   HCR6  0   0.276   6.6632   1.2594  -2.3787
 7PC  H27   H   HCR6  0   0.270   4.2352   0.8792  -2.1686

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
 7PC  CL2  C15   single    1.729  0.020  1.729
 7PC  C15  C14   aromatic  1.391  0.020  1.391
 7PC  C15  C16   aromatic  1.384  0.020  1.384
 7PC  C16  C17   aromatic  1.391  0.020  1.391
 7PC  C16  H16   single    0.930  0.020  1.080
 7PC  C14  C19   aromatic  1.388  0.020  1.388
 7PC  C14  O13   single    1.362  0.020  1.362
 7PC  C19  C22   aromatic  1.386  0.020  1.386
 7PC  C19  H19   single    0.930  0.020  1.080
 7PC  C22  C17   aromatic  1.390  0.020  1.390
 7PC  C22  H22   single    0.930  0.020  1.080
 7PC  C17  C29   single    1.508  0.020  1.508
 7PC  C29  N30   single    1.451  0.020  1.451
 7PC  C29  H291  single    0.970  0.020  1.090
 7PC  C29  H292  single    0.970  0.020  1.090
 7PC  N30  H301  single    0.890  0.020  1.040
 7PC  N30  H302  single    0.890  0.020  1.040
 7PC  O13  C2    single    1.373  0.020  1.373
 7PC  C2   C1    aromatic  1.395  0.020  1.395
 7PC  C2   C3    aromatic  1.384  0.020  1.384
 7PC  C1   C6    aromatic  1.388  0.020  1.388
 7PC  C1   O22   single    1.344  0.020  1.344
 7PC  O22  HO22  single    0.850  0.020  0.980
 7PC  C6   C5    aromatic  1.392  0.020  1.392
 7PC  C6   H6    single    0.930  0.020  1.080
 7PC  C5   C7    single    1.480  0.020  1.480
 7PC  C5   C4    aromatic  1.396  0.020  1.396
 7PC  C4   C3    aromatic  1.384  0.020  1.384
 7PC  C4   H4    single    0.930  0.020  1.080
 7PC  C3   H3    single    0.930  0.020  1.080
 7PC  C7   C27   aromatic  1.395  0.020  1.395
 7PC  C7   N23   aromatic  1.333  0.020  1.333
 7PC  N23  C24   aromatic  1.325  0.020  1.325
 7PC  C24  C25   aromatic  1.387  0.020  1.387
 7PC  C24  H24   single    0.930  0.020  1.080
 7PC  C25  C26   aromatic  1.386  0.020  1.386
 7PC  C25  H25   single    0.930  0.020  1.080
 7PC  C26  C27   aromatic  1.385  0.020  1.385
 7PC  C26  H26   single    0.930  0.020  1.080
 7PC  C27  H27   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
 7PC  C14   C15  C16   121.03  3.000
 7PC  C16   C15  CL2   119.93  3.000
 7PC  C14   C15  CL2   119.04  3.000
 7PC  H16   C16  C17   119.84  3.000
 7PC  H16   C16  C15   119.75  3.000
 7PC  C17   C16  C15   120.41  3.000
 7PC  O13   C14  C19   123.92  3.000
 7PC  O13   C14  C15   117.21  3.000
 7PC  C19   C14  C15   118.85  3.000
 7PC  H19   C19  C22   119.66  3.000
 7PC  H19   C19  C14   120.42  3.000
 7PC  C22   C19  C14   119.92  3.000
 7PC  H22   C22  C17   119.73  3.000
 7PC  H22   C22  C19   118.76  3.000
 7PC  C17   C22  C19   121.50  3.000
 7PC  C29   C17  C22   120.57  3.000
 7PC  C29   C17  C16   121.14  3.000
 7PC  C22   C17  C16   118.28  3.000
 7PC  H292  C29  H291  105.72  3.000
 7PC  H292  C29  N30   107.78  3.000
 7PC  H291  C29  N30   114.08  3.000
 7PC  H292  C29  C17   108.38  3.000
 7PC  H291  C29  C17   108.29  3.000
 7PC  N30   C29  C17   112.25  3.000
 7PC  H302  N30  H301  106.07  3.000
 7PC  H302  N30  C29   109.31  3.000
 7PC  H301  N30  C29   109.69  3.000
 7PC  C2    O13  C14   118.87  3.000
 7PC  C3    C2   C1    120.65  3.000
 7PC  C3    C2   O13   121.82  3.000
 7PC  C1    C2   O13   117.50  3.000
 7PC  C6    C1   O22   118.77  3.000
 7PC  O22   C1   C2    122.33  3.000
 7PC  C6    C1   C2    118.90  3.000
 7PC  HO22  O22  C1    110.62  3.000
 7PC  H6    C6   C5    119.96  3.000
 7PC  H6    C6   C1    119.02  3.000
 7PC  C5    C6   C1    121.00  3.000
 7PC  C7    C5   C4    121.34  3.000
 7PC  C4    C5   C6    119.14  3.000
 7PC  C7    C5   C6    119.52  3.000
 7PC  H4    C4   C3    118.73  3.000
 7PC  H4    C4   C5    121.00  3.000
 7PC  C3    C4   C5    120.25  3.000
 7PC  H3    C3   C4    120.26  3.000
 7PC  H3    C3   C2    119.71  3.000
 7PC  C4    C3   C2    120.04  3.000
 7PC  C27   C7   N23   121.57  3.000
 7PC  N23   C7   C5    116.77  3.000
 7PC  C27   C7   C5    121.66  3.000
 7PC  C24   N23  C7    119.02  3.000
 7PC  H24   C24  C25   120.23  3.000
 7PC  H24   C24  N23   116.29  3.000
 7PC  C25   C24  N23   123.48  3.000
 7PC  H25   C25  C26   121.66  3.000
 7PC  H25   C25  C24   120.55  3.000
 7PC  C26   C25  C24   117.79  3.000
 7PC  H26   C26  C27   120.15  3.000
 7PC  H26   C26  C25   120.77  3.000
 7PC  C27   C26  C25   119.08  3.000
 7PC  H27   C27  C26   119.87  3.000
 7PC  H27   C27  C7    121.06  3.000
 7PC  C26   C27  C7    119.06  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
 7PC  CONST_01  C22   C19  C14  C15    0.00   0.0  0
 7PC  CONST_02  C22   C17  C16  C15    0.00   0.0  0
 7PC  CONST_03  C19   C14  C15  C16    0.00   0.0  0
 7PC  CONST_04  C19   C22  C17  C16    0.00   0.0  0
 7PC  CONST_05  C17   C16  C15  C14    0.00   0.0  0
 7PC  CONST_06  C17   C22  C19  C14    0.00   0.0  0
 7PC  CONST_07  C5    C6   C1   C2     0.00   0.0  0
 7PC  CONST_08  C5    C4   C3   C2     0.00   0.0  0
 7PC  CONST_09  C4    C3   C2   C1     0.00   0.0  0
 7PC  CONST_10  C7    C5   C6   C1   180.00   0.0  0
 7PC  CONST_11  C4    C5   C6   C1     0.00   0.0  0
 7PC  CONST_12  C3    C2   C1   C6     0.00   0.0  0
 7PC  CONST_15  C3    C4   C5   C6     0.00   0.0  0
 7PC  CONST_16  C26   C27  C7   C5   180.00   0.0  0
 7PC  CONST_17  C24   N23  C7   C5   180.00   0.0  0
 7PC  CONST_20  C7    C5   C4   C3   180.00   0.0  0
 7PC  CONST_21  C25   C26  C27  C7     0.00   0.0  0
 7PC  CONST_22  C25   C24  N23  C7     0.00   0.0  0
 7PC  CONST_23  C26   C27  C7   N23    0.00   0.0  0
 7PC  CONST_24  C26   C25  C24  N23    0.00   0.0  0
 7PC  CONST_25  C27   C7   N23  C24    0.00   0.0  0
 7PC  CONST_26  C27   C26  C25  C24    0.00   0.0  0
 7PC  CONST_27  C19   C14  C15  CL2  180.00   0.0  0
 7PC  CONST_28  C17   C16  C15  CL2  180.00   0.0  0
 7PC  CONST_29  C29   C17  C16  C15  180.00   0.0  0
 7PC  CONST_30  O13   C14  C15  C16  180.00   0.0  0
 7PC  CONST_31  C29   C17  C22  C19  180.00   0.0  0
 7PC  CONST_32  O13   C14  C19  C22  180.00   0.0  0
 7PC  CONST_33  C6    C1   C2   O13  180.00   0.0  0
 7PC  CONST_34  C4    C3   C2   O13  180.00   0.0  0
 7PC  CONST_35  C3    C2   C1   O22  180.00   0.0  0
 7PC  CONST_36  C5    C6   C1   O22  180.00   0.0  0
 7PC  CONST_37  H19   C19  C14  C15  180.00   0.0  0
 7PC  CONST_38  H22   C22  C17  C16  180.00   0.0  0
 7PC  CONST_39  H16   C16  C15  C14  180.00   0.0  0
 7PC  CONST_40  H6    C6   C1   C2   180.00   0.0  0
 7PC  CONST_41  H4    C4   C3   C2   180.00   0.0  0
 7PC  CONST_42  H3    C3   C2   C1   180.00   0.0  0
 7PC  CONST_43  H27   C27  C7   C5     0.00   0.0  0
 7PC  CONST_44  H26   C26  C27  C7   180.00   0.0  0
 7PC  CONST_45  H24   C24  N23  C7   180.00   0.0  0
 7PC  CONST_46  H25   C25  C24  N23  180.00   0.0  0
 7PC  Var_01    C1    C2   O13  C14  115.74  30.0  2
 7PC  Var_02    N30   C29  C17  C16   29.33  30.0  2
 7PC  Var_03    H301  N30  C29  C17   71.83  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
 7PC  plan-1  CL2  0.020
 7PC  plan-1  C15  0.020
 7PC  plan-1  C16  0.020
 7PC  plan-1  C14  0.020
 7PC  plan-1  C19  0.020
 7PC  plan-1  C22  0.020
 7PC  plan-1  C17  0.020
 7PC  plan-1  C29  0.020
 7PC  plan-1  O13  0.020
 7PC  plan-1  H16  0.020
 7PC  plan-1  H19  0.020
 7PC  plan-1  H22  0.020
 7PC  plan-2  O13  0.020
 7PC  plan-2  C2   0.020
 7PC  plan-2  C1   0.020
 7PC  plan-2  O22  0.020
 7PC  plan-2  C6   0.020
 7PC  plan-2  C5   0.020
 7PC  plan-2  C4   0.020
 7PC  plan-2  C3   0.020
 7PC  plan-2  C7   0.020
 7PC  plan-2  H6   0.020
 7PC  plan-2  H4   0.020
 7PC  plan-2  H3   0.020
 7PC  plan-3  C5   0.020
 7PC  plan-3  C7   0.020
 7PC  plan-3  N23  0.020
 7PC  plan-3  C24  0.020
 7PC  plan-3  C25  0.020
 7PC  plan-3  C26  0.020
 7PC  plan-3  C27  0.020
 7PC  plan-3  H24  0.020
 7PC  plan-3  H25  0.020
 7PC  plan-3  H26  0.020
 7PC  plan-3  H27  0.020

