# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 10:41:00 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-(diphenylmethoxy)-N,N-dimethylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOC(c1ccccc1)c2ccccc2
#
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
 2PM  2PM  2-(diphenylmethoxy)-N,N-dimethylethanamine  ligand  40  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2PM
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
 2PM  C1    C  CR16  0  -0.241   2.4185   3.2460  -0.6056
 2PM  C2    C  CR16  0  -0.269   2.1145   3.7857   0.6378
 2PM  C3    C  CR16  0  -0.237   1.1771   3.1559   1.4451
 2PM  C4    C  CR16  0  -0.320   0.5483   1.9927   1.0184
 2PM  C5    C  CR6   0   0.098   0.8533   1.4452  -0.2240
 2PM  C6    C  CR16  0  -0.293   1.7901   2.0846  -1.0312
 2PM  C7    C  CH1   0  -0.047   0.2358   0.1490  -0.6964
 2PM  C8    C  CR6   0   0.097   1.1738  -1.0047  -0.3873
 2PM  C9    C  CR16  0  -0.316   1.9421  -1.5789  -1.3921
 2PM  C10   C  CR16  0  -0.240   2.8241  -2.6146  -1.1054
 2PM  C11   C  CR16  0  -0.267   2.9343  -3.0933   0.1919
 2PM  C12   C  CR16  0  -0.240   2.1620  -2.5281   1.2010
 2PM  C13   C  CR16  0  -0.284   1.2898  -1.4892   0.9137
 2PM  O1    O  O2    0  -0.475  -1.0136  -0.0026  -0.0836
 2PM  C14   C  CH2   0  -0.168  -1.7673  -1.0833  -0.5855
 2PM  C15   C  CH2   0  -0.296  -3.0609  -1.1981   0.1909
 2PM  N1    N  NT    0  -0.398  -3.9136  -0.0300   0.1156
 2PM  C16   C  CH3   0  -0.525  -4.4441   0.1939  -1.2105
 2PM  C17   C  CH3   0  -0.518  -4.9768  -0.1024   1.0929
 2PM  H1    H  HCR6  0   0.256   3.1427   3.7315  -1.2469
 2PM  H2    H  HCR6  0   0.255   2.6014   4.6927   0.9723
 2PM  H3    H  HCR6  0   0.254   0.9310   3.5712   2.4142
 2PM  H4    H  HCR6  0   0.253  -0.1827   1.5185   1.6598
 2PM  H6    H  HCR6  0   0.248   2.0304   1.6727  -2.0050
 2PM  H7    H  HCH1  0   0.239   0.1205   0.2044  -1.7907
 2PM  H9    H  HCR6  0   0.250   1.8526  -1.2190  -2.4107
 2PM  H10   H  HCR6  0   0.256   3.4187  -3.0508  -1.8977
 2PM  H11   H  HCR6  0   0.256   3.6147  -3.9047   0.4163
 2PM  H12   H  HCR6  0   0.255   2.2408  -2.8989   2.2150
 2PM  H13   H  HCR6  0   0.253   0.6951  -1.0559   1.7086
 2PM  H141  H  HCH2  0   0.219  -1.2262  -2.0316  -0.4764
 2PM  H142  H  HCH2  0   0.210  -1.9518  -0.9516  -1.6604
 2PM  H151  H  HCH2  0   0.234  -2.8135  -1.3734   1.2418
 2PM  H152  H  HCH2  0   0.195  -3.5721  -2.1108  -0.1630
 2PM  H161  H  HCH3  0   0.235  -3.6440   0.3643  -1.9314
 2PM  H162  H  HCH3  0   0.189  -5.0570  -0.6429  -1.5831
 2PM  H163  H  HCH3  0   0.234  -5.0703   1.0872  -1.2098
 2PM  H171  H  HCH3  0   0.189  -5.6588  -0.9535   0.9393
 2PM  H172  H  HCH3  0   0.231  -4.5593  -0.1897   2.0974
 2PM  H173  H  HCH3  0   0.231  -5.5755   0.8092   1.0604

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
 2PM  C1   C2    aromatic  1.389  0.020  1.389
 2PM  C1   C6    aromatic  1.387  0.020  1.387
 2PM  C1   H1    single    0.930  0.020  1.080
 2PM  C2   C3    aromatic  1.388  0.020  1.388
 2PM  C2   H2    single    0.930  0.020  1.080
 2PM  C3   C4    aromatic  1.390  0.020  1.390
 2PM  C3   H3    single    0.930  0.020  1.080
 2PM  C4   C5    aromatic  1.391  0.020  1.391
 2PM  C4   H4    single    0.930  0.020  1.080
 2PM  C5   C6    aromatic  1.392  0.020  1.392
 2PM  C5   C7    single    1.512  0.020  1.512
 2PM  C6   H6    single    0.930  0.020  1.080
 2PM  C7   C8    single    1.519  0.020  1.519
 2PM  C7   O1    single    1.400  0.020  1.400
 2PM  C7   H7    single    0.970  0.020  1.090
 2PM  C8   C9    aromatic  1.389  0.020  1.389
 2PM  C8   C13   aromatic  1.393  0.020  1.393
 2PM  C9   C10   aromatic  1.390  0.020  1.390
 2PM  C9   H9    single    0.930  0.020  1.080
 2PM  C10  C11   aromatic  1.387  0.020  1.387
 2PM  C10  H10   single    0.930  0.020  1.080
 2PM  C11  C12   aromatic  1.391  0.020  1.391
 2PM  C11  H11   single    0.930  0.020  1.080
 2PM  C12  C13   aromatic  1.387  0.020  1.387
 2PM  C12  H12   single    0.930  0.020  1.080
 2PM  C13  H13   single    0.930  0.020  1.080
 2PM  O1   C14   single    1.410  0.020  1.410
 2PM  C14  C15   single    1.513  0.020  1.513
 2PM  C14  H141  single    0.970  0.020  1.090
 2PM  C14  H142  single    0.970  0.020  1.090
 2PM  C15  N1    single    1.448  0.020  1.448
 2PM  C15  H151  single    0.970  0.020  1.090
 2PM  C15  H152  single    0.970  0.020  1.090
 2PM  N1   C16   single    1.446  0.020  1.446
 2PM  N1   C17   single    1.446  0.020  1.446
 2PM  C16  H161  single    0.970  0.020  1.090
 2PM  C16  H162  single    0.970  0.020  1.090
 2PM  C16  H163  single    0.970  0.020  1.090
 2PM  C17  H171  single    0.970  0.020  1.090
 2PM  C17  H172  single    0.970  0.020  1.090
 2PM  C17  H173  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
 2PM  H1    C1   C6    119.78  3.000
 2PM  H1    C1   C2    120.17  3.000
 2PM  C6    C1   C2    120.05  3.000
 2PM  H2    C2   C3    120.28  3.000
 2PM  H2    C2   C1    120.24  3.000
 2PM  C3    C2   C1    119.47  3.000
 2PM  H3    C3   C4    119.55  3.000
 2PM  H3    C3   C2    120.00  3.000
 2PM  C4    C3   C2    120.45  3.000
 2PM  H4    C4   C5    120.33  3.000
 2PM  H4    C4   C3    119.38  3.000
 2PM  C5    C4   C3    120.29  3.000
 2PM  C7    C5   C6    119.18  3.000
 2PM  C7    C5   C4    121.79  3.000
 2PM  C6    C5   C4    118.98  3.000
 2PM  H6    C6   C5    119.70  3.000
 2PM  H6    C6   C1    119.55  3.000
 2PM  C5    C6   C1    120.75  3.000
 2PM  H7    C7   O1    110.29  3.000
 2PM  H7    C7   C8    107.76  3.000
 2PM  O1    C7   C8    112.33  3.000
 2PM  H7    C7   C5    108.06  3.000
 2PM  O1    C7   C5    108.71  3.000
 2PM  C8    C7   C5    109.60  3.000
 2PM  C13   C8   C9    119.06  3.000
 2PM  C13   C8   C7    120.38  3.000
 2PM  C9    C8   C7    120.56  3.000
 2PM  H9    C9   C10   119.58  3.000
 2PM  H9    C9   C8    119.78  3.000
 2PM  C10   C9   C8    120.64  3.000
 2PM  H10   C10  C11   120.12  3.000
 2PM  H10   C10  C9    119.85  3.000
 2PM  C11   C10  C9    120.03  3.000
 2PM  H11   C11  C12   120.22  3.000
 2PM  H11   C11  C10   120.17  3.000
 2PM  C12   C11  C10   119.61  3.000
 2PM  H12   C12  C13   119.77  3.000
 2PM  H12   C12  C11   120.00  3.000
 2PM  C13   C12  C11   120.23  3.000
 2PM  H13   C13  C12   119.54  3.000
 2PM  H13   C13  C8    120.03  3.000
 2PM  C12   C13  C8    120.43  3.000
 2PM  C14   O1   C7    113.85  3.000
 2PM  H142  C14  H141  106.48  3.000
 2PM  H142  C14  C15   111.56  3.000
 2PM  H141  C14  C15   107.76  3.000
 2PM  H142  C14  O1    110.26  3.000
 2PM  H141  C14  O1    111.32  3.000
 2PM  C15   C14  O1    109.43  3.000
 2PM  H152  C15  H151  106.27  3.000
 2PM  H152  C15  N1    112.17  3.000
 2PM  H151  C15  N1    108.20  3.000
 2PM  H152  C15  C14   107.10  3.000
 2PM  H151  C15  C14   108.17  3.000
 2PM  N1    C15  C14   114.55  3.000
 2PM  C17   N1   C16   110.97  3.000
 2PM  C17   N1   C15   110.95  3.000
 2PM  C16   N1   C15   112.87  3.000
 2PM  H163  C16  H162  107.62  3.000
 2PM  H163  C16  H161  107.07  3.000
 2PM  H162  C16  H161  107.65  3.000
 2PM  H163  C16  N1    109.69  3.000
 2PM  H162  C16  N1    113.36  3.000
 2PM  H161  C16  N1    111.19  3.000
 2PM  H173  C17  H172  107.71  3.000
 2PM  H173  C17  H171  107.56  3.000
 2PM  H172  C17  H171  107.66  3.000
 2PM  H173  C17  N1    109.97  3.000
 2PM  H172  C17  N1    110.17  3.000
 2PM  H171  C17  N1    113.56  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
 2PM  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 2PM  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 2PM  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 2PM  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 2PM  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 2PM  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 2PM  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 2PM  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 2PM  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 2PM  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 2PM  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 2PM  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 2PM  CONST_13  C7    C5   C6   C1    180.00   0.0  0
 2PM  CONST_14  C7    C5   C4   C3    180.00   0.0  0
 2PM  CONST_15  C10   C9   C8   C7    180.00   0.0  0
 2PM  CONST_16  C12   C13  C8   C7    180.00   0.0  0
 2PM  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 2PM  CONST_18  H6    C6   C1   C2    180.00   0.0  0
 2PM  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 2PM  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 2PM  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 2PM  CONST_22  H10   C10  C9   C8    180.00   0.0  0
 2PM  CONST_23  H12   C12  C13  C8    180.00   0.0  0
 2PM  CONST_24  H13   C13  C8   C9    180.00   0.0  0
 2PM  CONST_25  H11   C11  C10  C9    180.00   0.0  0
 2PM  CONST_26  H9    C9   C10  C11   180.00   0.0  0
 2PM  Var_01    C8    C7   C5   C4    -95.43  30.0  2
 2PM  Var_02    C9    C8   C7   C5   -103.11  30.0  2
 2PM  Var_03    C15   C14  O1   C7    177.11  30.0  3
 2PM  Var_04    N1    C15  C14  O1     60.44  30.0  3
 2PM  Var_05    C16   N1   C15  C14    66.79  30.0  3
 2PM  Var_06    H161  C16  N1   C15   -61.33  30.0  3
 2PM  Var_07    H171  C17  N1   C15   -62.57  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
 2PM  plan-1  C1   0.020
 2PM  plan-1  C2   0.020
 2PM  plan-1  C3   0.020
 2PM  plan-1  C4   0.020
 2PM  plan-1  C5   0.020
 2PM  plan-1  C6   0.020
 2PM  plan-1  C7   0.020
 2PM  plan-1  H1   0.020
 2PM  plan-1  H2   0.020
 2PM  plan-1  H3   0.020
 2PM  plan-1  H4   0.020
 2PM  plan-1  H6   0.020
 2PM  plan-2  C7   0.020
 2PM  plan-2  C8   0.020
 2PM  plan-2  C9   0.020
 2PM  plan-2  C10  0.020
 2PM  plan-2  C11  0.020
 2PM  plan-2  C12  0.020
 2PM  plan-2  C13  0.020
 2PM  plan-2  H9   0.020
 2PM  plan-2  H10  0.020
 2PM  plan-2  H11  0.020
 2PM  plan-2  H12  0.020
 2PM  plan-2  H13  0.020

