# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:30:10 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 3-morpholin-4-ylpropane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCCN1CCOCC1
#
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
 MPO  MPO  '3-morpholin-4-ylpropane-1-sulfonic acid'  ligand  27  13  .  2020-10-20  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MPO
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
 MPO  S1   S  S      0   1.402  -0.0196   0.1763   3.1920
 MPO  O1   O  OS     0  -0.772  -0.1610   1.6460   3.1429
 MPO  O2   O  OS     0  -0.773   1.3872  -0.2697   3.1157
 MPO  O4   O  O2     0  -0.486   0.5689   0.0030  -4.7292
 MPO  N1   N  NT     0  -0.427  -0.3765   0.0854  -2.0467
 MPO  C1   C  CH2    0  -0.632  -0.8139  -0.4453   1.7002
 MPO  O3   O  OS    -1  -0.770  -0.7565  -0.4398   4.3140
 MPO  C2   C  CH2    0  -0.451  -0.2000   0.1085   0.4258
 MPO  C3   C  CH2    0  -0.251  -0.8921  -0.4608  -0.8064
 MPO  C4   C  CH2    0  -0.303  -1.2709  -0.1655  -3.1617
 MPO  C5   C  CH2    0  -0.188  -0.7246   0.4756  -4.4232
 MPO  C6   C  CH2    0  -0.185   1.4508   0.2271  -3.6517
 MPO  C7   C  CH2    0  -0.310   0.9486  -0.4111  -2.3707
 MPO  H11  H  HCH2   0   0.258  -0.7379  -1.5350   1.7311
 MPO  H12  H  HCH2   0   0.258  -1.8735  -0.1879   1.7701
 MPO  H21  H  HCH2   0   0.232  -0.2900   1.1965   0.4107
 MPO  H22  H  HCH2   0   0.236   0.8665  -0.1257   0.4114
 MPO  H31  H  HCH2   0   0.191  -0.8293  -1.5631  -0.7910
 MPO  H32  H  HCH2   0   0.230  -1.9568  -0.2163  -0.7499
 MPO  H41  H  HCH2   0   0.194  -1.4221  -1.2454  -3.3343
 MPO  H42  H  HCH2   0   0.240  -2.2519   0.2654  -2.9454
 MPO  H51  H  HCH2   0   0.235  -1.3682   0.2420  -5.2730
 MPO  H52  H  HCH2   0   0.199  -0.7139   1.5676  -4.2969
 MPO  H61  H  HCH2   0   0.235   2.4164  -0.2000  -3.9262
 MPO  H62  H  HCH2   0   0.199   1.5925   1.3051  -3.4885
 MPO  H71  H  HCH2   0   0.244   1.6494  -0.1676  -1.5697
 MPO  H72  H  HCH2   0   0.195   0.9528  -1.5102  -2.4799

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
 MPO  S1  O1   deloc   1.477  0.020  1.477
 MPO  S1  O2   deloc   1.478  0.020  1.478
 MPO  S1  C1   single  1.801  0.020  1.801
 MPO  S1  O3   deloc   1.477  0.020  1.477
 MPO  O4  C5   single  1.411  0.020  1.411
 MPO  O4  C6   single  1.410  0.020  1.410
 MPO  N1  C3   single  1.450  0.020  1.450
 MPO  N1  C4   single  1.451  0.020  1.451
 MPO  N1  C7   single  1.452  0.020  1.452
 MPO  C1  C2   single  1.519  0.020  1.519
 MPO  C1  H11  single  0.970  0.020  1.090
 MPO  C1  H12  single  0.970  0.020  1.090
 MPO  C2  C3   single  1.524  0.020  1.524
 MPO  C2  H21  single  0.970  0.020  1.090
 MPO  C2  H22  single  0.970  0.020  1.090
 MPO  C3  H31  single  0.970  0.020  1.090
 MPO  C3  H32  single  0.970  0.020  1.090
 MPO  C4  C5   single  1.517  0.020  1.517
 MPO  C4  H41  single  0.970  0.020  1.090
 MPO  C4  H42  single  0.970  0.020  1.090
 MPO  C5  H51  single  0.970  0.020  1.090
 MPO  C5  H52  single  0.970  0.020  1.090
 MPO  C6  C7   single  1.517  0.020  1.517
 MPO  C6  H61  single  0.970  0.020  1.090
 MPO  C6  H62  single  0.970  0.020  1.090
 MPO  C7  H71  single  0.970  0.020  1.090
 MPO  C7  H72  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
 MPO  O3   S1  C1   105.38  3.000
 MPO  O3   S1  O2   112.85  3.000
 MPO  C1   S1  O2   105.84  3.000
 MPO  O3   S1  O1   113.10  3.000
 MPO  C1   S1  O1   105.88  3.000
 MPO  O2   S1  O1   112.94  3.000
 MPO  C6   O4  C5   110.75  3.000
 MPO  C7   N1  C4   109.39  3.000
 MPO  C7   N1  C3   112.75  3.000
 MPO  C4   N1  C3   111.89  3.000
 MPO  H12  C1  H11  107.49  3.000
 MPO  H12  C1  C2   111.08  3.000
 MPO  H11  C1  C2   111.04  3.000
 MPO  H12  C1  S1   107.06  3.000
 MPO  H11  C1  S1   106.87  3.000
 MPO  C2   C1  S1   113.01  3.000
 MPO  H22  C2  H21  107.10  3.000
 MPO  H22  C2  C3   110.66  3.000
 MPO  H21  C2  C3   108.88  3.000
 MPO  H22  C2  C1   109.12  3.000
 MPO  H21  C2  C1   109.97  3.000
 MPO  C3   C2  C1   111.02  3.000
 MPO  H32  C3  H31  106.13  3.000
 MPO  H32  C3  C2   108.47  3.000
 MPO  H31  C3  C2   109.63  3.000
 MPO  H32  C3  N1   107.82  3.000
 MPO  H31  C3  N1   111.58  3.000
 MPO  C2   C3  N1   112.92  3.000
 MPO  H42  C4  H41  107.08  3.000
 MPO  H42  C4  C5   108.73  3.000
 MPO  H41  C4  C5   109.43  3.000
 MPO  H42  C4  N1   109.45  3.000
 MPO  H41  C4  N1   111.94  3.000
 MPO  C5   C4  N1   110.12  3.000
 MPO  H52  C5  H51  107.93  3.000
 MPO  H52  C5  C4   109.13  3.000
 MPO  H51  C5  C4   110.17  3.000
 MPO  H52  C5  O4   110.41  3.000
 MPO  H51  C5  O4   107.46  3.000
 MPO  C4   C5  O4   111.66  3.000
 MPO  H62  C6  H61  107.89  3.000
 MPO  H62  C6  C7   109.26  3.000
 MPO  H61  C6  C7   109.93  3.000
 MPO  H62  C6  O4   110.47  3.000
 MPO  H61  C6  O4   107.40  3.000
 MPO  C7   C6  O4   111.80  3.000
 MPO  H72  C7  H71  106.98  3.000
 MPO  H72  C7  C6   109.51  3.000
 MPO  H71  C7  C6   108.26  3.000
 MPO  H72  C7  N1   111.46  3.000
 MPO  H71  C7  N1   110.23  3.000
 MPO  C6   C7  N1   110.29  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
 MPO  Var_01  N1  C4  C5  O4    57.62  30.0  1
 MPO  Var_02  N1  C7  C6  O4   -56.97  30.0  1
 MPO  Var_03  C6  C7  N1  C4    56.58  30.0  1
 MPO  Var_04  C7  C6  O4  C5    56.64  30.0  1
 MPO  Var_05  C4  N1  C3  C2  -163.80  30.0  1
 MPO  Var_06  C1  C2  C3  N1   177.47  30.0  1
 MPO  Var_07  C3  C2  C1  S1   179.21  30.0  3
 MPO  Var_08  C2  C1  S1  O1    58.79  30.0  3

