# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 24 16:43:03 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 4-{bis[4-(dimethylamino)phenyl]methyl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)C(c2ccc(O)cc2)c3ccc(cc3)N(C)C
#
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
 1OM  1OM  4-{bis[4-(dimethylamino)phenyl]methyl}phenol  ligand  52  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1OM
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
 1OM  O1   O  OH1   0  -0.636  -0.3661  -5.7788   1.4627
 1OM  C5   C  CR6   0   0.337  -0.2906  -4.5678   0.8705
 1OM  C4   C  CR16  0  -0.373   0.4172  -4.3476  -0.3089
 1OM  C3   C  CR16  0  -0.282   0.4534  -3.0786  -0.8653
 1OM  C2   C  CR6   0   0.119  -0.2059  -2.0025  -0.2779
 1OM  C7   C  CR16  0  -0.291  -0.9130  -2.2424   0.8957
 1OM  C6   C  CR16  0  -0.327  -0.9576  -3.5044   1.4704
 1OM  C1   C  CH1   0  -0.431  -0.0921  -0.6250  -0.9033
 1OM  C14  C  CR6   0   0.101  -1.2756   0.2610  -0.5667
 1OM  C19  C  CR16  0  -0.288  -1.2307   1.2684   0.3886
 1OM  C18  C  CR16  0  -0.346  -2.3441   2.0337   0.7022
 1OM  C17  C  CR6   0   0.372  -3.5787   1.8201   0.0660
 1OM  N2   N  NT    0  -0.503  -4.6926   2.5548   0.3879
 1OM  C23  C  CH3   0  -0.536  -4.5548   3.7157   1.2345
 1OM  C22  C  CH3   0  -0.536  -5.8775   2.4390  -0.4281
 1OM  C16  C  CR16  0  -0.347  -3.6173   0.8132  -0.9183
 1OM  C15  C  CR16  0  -0.278  -2.4940   0.0606  -1.2109
 1OM  C8   C  CR6   0   0.103   1.2353   0.0337  -0.5880
 1OM  C13  C  CR16  0  -0.284   1.9263  -0.1778   0.5994
 1OM  C12  C  CR16  0  -0.345   3.1128   0.4799   0.8857
 1OM  C11  C  CR6   0   0.371   3.6702   1.4023  -0.0161
 1OM  N1   N  NT    0  -0.502   4.8266   2.0860   0.2740
 1OM  C21  C  CH3   0  -0.536   5.4802   2.8409  -0.7688
 1OM  C20  C  CH3   0  -0.535   5.6244   1.6734   1.4048
 1OM  C10  C  CR16  0  -0.348   2.9836   1.5944  -1.2295
 1OM  C9   C  CR16  0  -0.285   1.7991   0.9285  -1.4921
 1OM  H1   H  HOH1  0   0.472   0.1566  -6.4241   0.9743
 1OM  H2   H  HCR6  0   0.267   0.9397  -5.1641  -0.7951
 1OM  H3   H  HCR6  0   0.250   1.0141  -2.9257  -1.7807
 1OM  H4   H  HCR6  0   0.250  -1.4470  -1.4337   1.3785
 1OM  H5   H  HCR6  0   0.258  -1.5145  -3.6665   2.3851
 1OM  H7   H  HCR6  0   0.243  -0.3032   1.4797   0.9069
 1OM  H8   H  HCR6  0   0.259  -2.2358   2.8041   1.4527
 1OM  H9   H  HCH3  0   0.223  -3.9085   4.4883   0.8019
 1OM  H10  H  HCH3  0   0.253  -5.5350   4.1550   1.4003
 1OM  H11  H  HCH3  0   0.237  -4.1489   3.4521   2.2131
 1OM  H12  H  HCH3  0   0.237  -6.2543   1.4145  -0.4416
 1OM  H13  H  HCH3  0   0.253  -6.6629   3.0630  -0.0092
 1OM  H14  H  HCH3  0   0.223  -5.7171   2.7498  -1.4670
 1OM  H15  H  HCR6  0   0.260  -4.5261   0.6117  -1.4687
 1OM  H16  H  HCR6  0   0.241  -2.5725  -0.7065  -1.9740
 1OM  H17  H  HCR6  0   0.243   1.5427  -0.8801   1.3300
 1OM  H18  H  HCR6  0   0.259   3.6015   0.2592   1.8246
 1OM  H19  H  HCH3  0   0.222   5.8285   2.2173  -1.6009
 1OM  H20  H  HCH3  0   0.238   4.8205   3.6071  -1.1797
 1OM  H21  H  HCH3  0   0.252   6.3428   3.3548  -0.3517
 1OM  H22  H  HCH3  0   0.222   6.0071   0.6502   1.3116
 1OM  H23  H  HCH3  0   0.252   6.4756   2.3420   1.5039
 1OM  H24  H  HCH3  0   0.238   5.0586   1.7351   2.3358
 1OM  H25  H  HCR6  0   0.260   3.3712   2.2634  -1.9850
 1OM  H26  H  HCR6  0   0.241   1.3035   1.1134  -2.4393
 1OM  H27  H  HCH1  0   0.256  -0.1146  -0.7747  -1.9893

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
 1OM  C21  N1   single    1.444  0.020  1.444
 1OM  N1   C20  single    1.444  0.020  1.444
 1OM  N1   C11  single    1.374  0.020  1.374
 1OM  C12  C11  aromatic  1.405  0.020  1.405
 1OM  C12  C13  aromatic  1.387  0.020  1.387
 1OM  C11  C10  aromatic  1.407  0.020  1.407
 1OM  C13  C8   aromatic  1.390  0.020  1.390
 1OM  C10  C9   aromatic  1.384  0.020  1.384
 1OM  C8   C9   aromatic  1.391  0.020  1.391
 1OM  C8   C1   single    1.515  0.020  1.515
 1OM  C19  C18  aromatic  1.387  0.020  1.387
 1OM  C19  C14  aromatic  1.389  0.020  1.389
 1OM  C1   C14  single    1.516  0.020  1.516
 1OM  C1   C2   single    1.517  0.020  1.517
 1OM  C18  C17  aromatic  1.405  0.020  1.405
 1OM  C14  C15  aromatic  1.393  0.020  1.393
 1OM  C3   C2   aromatic  1.392  0.020  1.392
 1OM  C3   C4   aromatic  1.386  0.020  1.386
 1OM  C22  N2   single    1.443  0.020  1.443
 1OM  C17  N2   single    1.373  0.020  1.373
 1OM  C17  C16  aromatic  1.409  0.020  1.409
 1OM  N2   C23  single    1.443  0.020  1.443
 1OM  C2   C7   aromatic  1.391  0.020  1.391
 1OM  C15  C16  aromatic  1.383  0.020  1.383
 1OM  C4   C5   aromatic  1.393  0.020  1.393
 1OM  C7   C6   aromatic  1.387  0.020  1.387
 1OM  C5   C6   aromatic  1.391  0.020  1.391
 1OM  C5   O1   single    1.350  0.020  1.350
 1OM  O1   H1   single    0.850  0.020  0.980
 1OM  C4   H2   single    0.930  0.020  1.080
 1OM  C3   H3   single    0.930  0.020  1.080
 1OM  C7   H4   single    0.930  0.020  1.080
 1OM  C6   H5   single    0.930  0.020  1.080
 1OM  C19  H7   single    0.930  0.020  1.080
 1OM  C18  H8   single    0.930  0.020  1.080
 1OM  C23  H9   single    0.970  0.020  1.090
 1OM  C23  H10  single    0.970  0.020  1.090
 1OM  C23  H11  single    0.970  0.020  1.090
 1OM  C22  H12  single    0.970  0.020  1.090
 1OM  C22  H13  single    0.970  0.020  1.090
 1OM  C22  H14  single    0.970  0.020  1.090
 1OM  C16  H15  single    0.930  0.020  1.080
 1OM  C15  H16  single    0.930  0.020  1.080
 1OM  C13  H17  single    0.930  0.020  1.080
 1OM  C12  H18  single    0.930  0.020  1.080
 1OM  C21  H19  single    0.970  0.020  1.090
 1OM  C21  H20  single    0.970  0.020  1.090
 1OM  C21  H21  single    0.970  0.020  1.090
 1OM  C20  H22  single    0.970  0.020  1.090
 1OM  C20  H23  single    0.970  0.020  1.090
 1OM  C20  H24  single    0.970  0.020  1.090
 1OM  C10  H25  single    0.930  0.020  1.080
 1OM  C9   H26  single    0.930  0.020  1.080
 1OM  C1   H27  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
 1OM  H1   O1   C5   110.36  3.000
 1OM  C6   C5   C4   119.20  3.000
 1OM  C6   C5   O1   118.01  3.000
 1OM  C4   C5   O1   122.79  3.000
 1OM  H2   C4   C3   119.79  3.000
 1OM  H2   C4   C5   120.36  3.000
 1OM  C3   C4   C5   119.86  3.000
 1OM  H3   C3   C2   119.48  3.000
 1OM  H3   C3   C4   118.78  3.000
 1OM  C2   C3   C4   121.74  3.000
 1OM  C1   C2   C7   122.86  3.000
 1OM  C7   C2   C3   117.61  3.000
 1OM  C1   C2   C3   119.50  3.000
 1OM  H4   C7   C6   118.62  3.000
 1OM  H4   C7   C2   119.87  3.000
 1OM  C6   C7   C2   121.52  3.000
 1OM  H5   C6   C7   120.17  3.000
 1OM  H5   C6   C5   119.75  3.000
 1OM  C7   C6   C5   120.09  3.000
 1OM  H27  C1   C8   106.47  3.000
 1OM  H27  C1   C14  106.48  3.000
 1OM  C8   C1   C14  112.56  3.000
 1OM  H27  C1   C2   106.42  3.000
 1OM  C14  C1   C2   112.36  3.000
 1OM  C8   C1   C2   112.01  3.000
 1OM  C15  C14  C19  116.79  3.000
 1OM  C15  C14  C1   119.74  3.000
 1OM  C19  C14  C1   123.45  3.000
 1OM  H7   C19  C18  118.13  3.000
 1OM  H7   C19  C14  119.88  3.000
 1OM  C18  C19  C14  121.99  3.000
 1OM  H8   C18  C17  120.71  3.000
 1OM  H8   C18  C19  118.02  3.000
 1OM  C17  C18  C19  121.27  3.000
 1OM  C16  C17  N2   121.62  3.000
 1OM  C16  C17  C18  116.69  3.000
 1OM  N2   C17  C18  121.70  3.000
 1OM  C22  N2   C23  118.33  3.000
 1OM  C23  N2   C17  119.37  3.000
 1OM  C22  N2   C17  119.38  3.000
 1OM  H11  C23  H10  107.23  3.000
 1OM  H11  C23  H9   107.74  3.000
 1OM  H10  C23  H9   107.88  3.000
 1OM  H11  C23  N2   111.53  3.000
 1OM  H10  C23  N2   109.17  3.000
 1OM  H9   C23  N2   113.06  3.000
 1OM  H14  C22  H13  107.95  3.000
 1OM  H14  C22  H12  107.75  3.000
 1OM  H13  C22  H12  107.10  3.000
 1OM  H14  C22  N2   113.14  3.000
 1OM  H13  C22  N2   109.22  3.000
 1OM  H12  C22  N2   111.45  3.000
 1OM  H15  C16  C15  118.25  3.000
 1OM  H15  C16  C17  120.79  3.000
 1OM  C15  C16  C17  120.96  3.000
 1OM  H16  C15  C16  118.34  3.000
 1OM  H16  C15  C14  119.37  3.000
 1OM  C16  C15  C14  122.29  3.000
 1OM  C9   C8   C13  116.84  3.000
 1OM  C9   C8   C1   119.96  3.000
 1OM  C13  C8   C1   123.17  3.000
 1OM  H17  C13  C12  118.11  3.000
 1OM  H17  C13  C8   119.91  3.000
 1OM  C12  C13  C8   121.98  3.000
 1OM  H18  C12  C11  120.80  3.000
 1OM  H18  C12  C13  117.98  3.000
 1OM  C11  C12  C13  121.21  3.000
 1OM  C10  C11  N1   121.64  3.000
 1OM  C10  C11  C12  116.71  3.000
 1OM  N1   C11  C12  121.65  3.000
 1OM  C20  N1   C21  117.71  3.000
 1OM  C20  N1   C11  119.21  3.000
 1OM  C21  N1   C11  119.24  3.000
 1OM  H21  C21  H20  106.99  3.000
 1OM  H21  C21  H19  107.93  3.000
 1OM  H20  C21  H19  107.79  3.000
 1OM  H21  C21  N1   109.22  3.000
 1OM  H20  C21  N1   111.43  3.000
 1OM  H19  C21  N1   113.24  3.000
 1OM  H24  C20  H23  107.07  3.000
 1OM  H24  C20  H22  107.83  3.000
 1OM  H23  C20  H22  107.97  3.000
 1OM  H24  C20  N1   111.44  3.000
 1OM  H23  C20  N1   109.16  3.000
 1OM  H22  C20  N1   113.14  3.000
 1OM  H25  C10  C9   118.16  3.000
 1OM  H25  C10  C11  120.81  3.000
 1OM  C9   C10  C11  121.03  3.000
 1OM  H26  C9   C10  118.34  3.000
 1OM  H26  C9   C8   119.46  3.000
 1OM  C10  C9   C8   122.20  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
 1OM  CONST_01  C2   C3   C4   C5     0.00   0.0  0
 1OM  CONST_02  C2   C7   C6   C5     0.00   0.0  0
 1OM  CONST_03  C7   C2   C3   C4     0.00   0.0  0
 1OM  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 1OM  CONST_05  C6   C7   C2   C3     0.00   0.0  0
 1OM  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 1OM  CONST_07  C17  C18  C19  C14    0.00   0.0  0
 1OM  CONST_08  C17  C16  C15  C14    0.00   0.0  0
 1OM  CONST_09  C16  C17  C18  C19    0.00   0.0  0
 1OM  CONST_10  C16  C15  C14  C19    0.00   0.0  0
 1OM  CONST_11  C15  C14  C19  C18    0.00   0.0  0
 1OM  CONST_12  C15  C16  C17  C18    0.00   0.0  0
 1OM  CONST_13  C11  C12  C13  C8     0.00   0.0  0
 1OM  CONST_14  C11  C10  C9   C8     0.00   0.0  0
 1OM  CONST_15  C10  C11  C12  C13    0.00   0.0  0
 1OM  CONST_16  C10  C9   C8   C13    0.00   0.0  0
 1OM  CONST_17  C9   C10  C11  C12    0.00   0.0  0
 1OM  CONST_18  C9   C8   C13  C12    0.00   0.0  0
 1OM  CONST_19  C3   C4   C5   O1   180.00   0.0  0
 1OM  CONST_20  C7   C6   C5   O1   180.00   0.0  0
 1OM  CONST_21  C1   C2   C3   C4   180.00   0.0  0
 1OM  CONST_22  C1   C2   C7   C6   180.00   0.0  0
 1OM  CONST_23  C12  C13  C8   C1   180.00   0.0  0
 1OM  CONST_24  C10  C9   C8   C1   180.00   0.0  0
 1OM  CONST_25  C18  C19  C14  C1   180.00   0.0  0
 1OM  CONST_26  C16  C15  C14  C1   180.00   0.0  0
 1OM  CONST_27  N2   C17  C18  C19  180.00   0.0  0
 1OM  CONST_28  C15  C16  C17  N2   180.00   0.0  0
 1OM  CONST_29  N1   C11  C12  C13  180.00   0.0  0
 1OM  CONST_30  C9   C10  C11  N1   180.00   0.0  0
 1OM  CONST_31  H3   C3   C4   C5   180.00   0.0  0
 1OM  CONST_32  H4   C7   C6   C5   180.00   0.0  0
 1OM  CONST_33  H5   C6   C5   C4   180.00   0.0  0
 1OM  CONST_34  H2   C4   C3   C2   180.00   0.0  0
 1OM  CONST_35  H8   C18  C19  C14  180.00   0.0  0
 1OM  CONST_36  H15  C16  C15  C14  180.00   0.0  0
 1OM  CONST_37  H16  C15  C14  C19  180.00   0.0  0
 1OM  CONST_38  H7   C19  C18  C17  180.00   0.0  0
 1OM  CONST_39  H18  C12  C13  C8   180.00   0.0  0
 1OM  CONST_40  H25  C10  C9   C8   180.00   0.0  0
 1OM  CONST_41  H26  C9   C8   C13  180.00   0.0  0
 1OM  CONST_42  H17  C13  C12  C11  180.00   0.0  0
 1OM  CONST_43  C22  N2   C17  C18  180.00   0.0  0
 1OM  CONST_44  C23  N2   C17  C18    0.00   0.0  0
 1OM  CONST_45  C16  C17  N2   C23  180.00   0.0  0
 1OM  CONST_46  C16  C17  N2   C22    0.00   0.0  0
 1OM  CONST_47  C21  N1   C11  C12  180.00   0.0  0
 1OM  CONST_48  C20  N1   C11  C12    0.00   0.0  0
 1OM  CONST_49  C10  C11  N1   C21    0.00   0.0  0
 1OM  CONST_50  C10  C11  N1   C20  180.00   0.0  0
 1OM  Var_01    C8   C1   C2   C3   -77.44  30.0  2
 1OM  Var_02    C13  C8   C1   C2   -32.00  30.0  2
 1OM  Var_03    C19  C14  C1   C2   102.55  30.0  2
 1OM  Var_04    H12  C22  N2   C17   60.09  30.0  3
 1OM  Var_05    H9   C23  N2   C17   61.23  30.0  3
 1OM  Var_06    H19  C21  N1   C11  -62.64  30.0  3
 1OM  Var_07    H22  C20  N1   C11   61.72  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
 1OM  plan-1  O1   0.020
 1OM  plan-1  C5   0.020
 1OM  plan-1  C4   0.020
 1OM  plan-1  C3   0.020
 1OM  plan-1  C2   0.020
 1OM  plan-1  C7   0.020
 1OM  plan-1  C6   0.020
 1OM  plan-1  C1   0.020
 1OM  plan-1  H2   0.020
 1OM  plan-1  H3   0.020
 1OM  plan-1  H4   0.020
 1OM  plan-1  H5   0.020
 1OM  plan-2  C1   0.020
 1OM  plan-2  C14  0.020
 1OM  plan-2  C19  0.020
 1OM  plan-2  C18  0.020
 1OM  plan-2  C17  0.020
 1OM  plan-2  N2   0.020
 1OM  plan-2  C16  0.020
 1OM  plan-2  C15  0.020
 1OM  plan-2  H7   0.020
 1OM  plan-2  H8   0.020
 1OM  plan-2  H15  0.020
 1OM  plan-2  H16  0.020
 1OM  plan-3  C1   0.020
 1OM  plan-3  C8   0.020
 1OM  plan-3  C13  0.020
 1OM  plan-3  C12  0.020
 1OM  plan-3  C11  0.020
 1OM  plan-3  N1   0.020
 1OM  plan-3  C10  0.020
 1OM  plan-3  C9   0.020
 1OM  plan-3  H17  0.020
 1OM  plan-3  H18  0.020
 1OM  plan-3  H25  0.020
 1OM  plan-3  H26  0.020
 1OM  plan-4  C17  0.020
 1OM  plan-4  N2   0.020
 1OM  plan-4  C23  0.020
 1OM  plan-4  C22  0.020
 1OM  plan-5  C11  0.020
 1OM  plan-5  N1   0.020
 1OM  plan-5  C21  0.020
 1OM  plan-5  C20  0.020

