# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:26:52 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C\c1nc(CCCCCN2CCOCC2)ccc1O
#
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
 RM0  RM0  2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol  ligand  44  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RM0
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
 RM0  O1   O  O2    0  -0.485  -7.1717   1.1032   0.3483
 RM0  C2   C  CH2   0  -0.190  -7.1450  -0.2997   0.4925
 RM0  C3   C  CH2   0  -0.301  -5.9912  -0.9170  -0.2733
 RM0  N4   N  NT    0  -0.427  -4.7288  -0.3507   0.1667
 RM0  C5   C  CH2   0  -0.308  -4.7689   1.0928   0.0139
 RM0  C6   C  CH2   0  -0.185  -5.9508   1.6686   0.7708
 RM0  C7   C  CH2   0  -0.247  -3.6139  -0.9673  -0.5286
 RM0  C8   C  CH2   0  -0.448  -2.2482  -0.5752   0.0162
 RM0  C9   C  CH2   0  -0.419  -1.1239  -1.3438  -0.6677
 RM0  C10  C  CH2   0  -0.415   0.2545  -0.9533  -0.1518
 RM0  C11  C  CH2   0  -0.490   1.3829  -1.6943  -0.8677
 RM0  C1   C  CR6   0   0.226   2.7388  -1.3329  -0.3309
 RM0  N5   N  N     0  -0.421   3.1303  -0.0754  -0.4631
 RM0  C12  C  CR6   0   0.068   4.3069   0.3212   0.0130
 RM0  C13  C  CR6   0   0.304   5.1778  -0.5666   0.6598
 RM0  C14  C  CR16  0  -0.274   4.7768  -1.8896   0.8012
 RM0  C15  C  CR16  0  -0.325   3.5470  -2.2751   0.3054
 RM0  O16  O  OH1   0  -0.624   6.3548  -0.1051   1.1150
 RM0  C17  C  C1    0  -0.096   4.6912   1.7274  -0.1419
 RM0  N18  N  N     0  -0.098   3.8942   2.5537  -0.6852
 RM0  O19  O  OH1   0  -0.545   4.4136   3.8105  -0.7403
 RM0  H1   H  HCH2  0   0.198  -7.0651  -0.5748   1.5539
 RM0  H2   H  HCH2  0   0.235  -8.0938  -0.6861   0.1171
 RM0  H3   H  HCH2  0   0.239  -5.9864  -1.9957  -0.0958
 RM0  H4   H  HCH2  0   0.193  -6.1479  -0.7701  -1.3567
 RM0  H6   H  HCH2  0   0.243  -3.8591   1.5408   0.4173
 RM0  H7   H  HCH2  0   0.193  -4.8307   1.3883  -1.0487
 RM0  H8   H  HCH2  0   0.235  -6.0127   2.7448   0.6016
 RM0  H9   H  HCH2  0   0.198  -5.8055   1.5051   1.8484
 RM0  H10  H  HCH2  0   0.225  -3.7276  -2.0515  -0.4305
 RM0  H11  H  HCH2  0   0.184  -3.6482  -0.7519  -1.6119
 RM0  H12  H  HCH2  0   0.222  -2.0738   0.4958  -0.1210
 RM0  H13  H  HCH2  0   0.217  -2.2236  -0.7601   1.0946
 RM0  H14  H  HCH2  0   0.214  -1.2727  -2.4197  -0.5266
 RM0  H15  H  HCH2  0   0.214  -1.1704  -1.1699  -1.7484
 RM0  H16  H  HCH2  0   0.222   0.4005   0.1236  -0.2730
 RM0  H17  H  HCH2  0   0.220   0.3136  -1.1533   0.9229
 RM0  H18  H  HCH2  0   0.237   1.2327  -2.7729  -0.7758
 RM0  H19  H  HCH2  0   0.240   1.3412  -1.4645  -1.9369
 RM0  H20  H  HCR6  0   0.288   5.4200  -2.6081   1.2971
 RM0  H21  H  HCR6  0   0.269   3.2168  -3.3003   0.4087
 RM0  H22  H  HOH1  0   0.483   6.8620  -0.8157   1.5239
 RM0  H23  H  H     0   0.254   5.6655   2.0433   0.2238
 RM0  H26  H  HOH1  0   0.478   3.7231   4.3361  -1.1584

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
 RM0  O19  N18  single    1.361  0.020  1.361
 RM0  N18  C17  double    1.270  0.020  1.270
 RM0  C17  C12  single    1.466  0.020  1.466
 RM0  O16  C13  single    1.344  0.020  1.344
 RM0  C12  C13  aromatic  1.402  0.020  1.402
 RM0  C12  N5   aromatic  1.330  0.020  1.330
 RM0  C13  C14  aromatic  1.390  0.020  1.390
 RM0  N5   C1   aromatic  1.324  0.020  1.324
 RM0  C14  C15  aromatic  1.381  0.020  1.381
 RM0  C1   C15  aromatic  1.395  0.020  1.395
 RM0  C1   C11  single    1.502  0.020  1.502
 RM0  C11  C10  single    1.528  0.020  1.528
 RM0  C10  C9   single    1.523  0.020  1.523
 RM0  C9   C8   single    1.524  0.020  1.524
 RM0  C8   C7   single    1.522  0.020  1.522
 RM0  C7   N4   single    1.451  0.020  1.451
 RM0  C5   N4   single    1.452  0.020  1.452
 RM0  C5   C6   single    1.517  0.020  1.517
 RM0  N4   C3   single    1.452  0.020  1.452
 RM0  C3   C2   single    1.516  0.020  1.516
 RM0  C6   O1   single    1.410  0.020  1.410
 RM0  O1   C2   single    1.411  0.020  1.411
 RM0  C2   H1   single    0.970  0.020  1.090
 RM0  C2   H2   single    0.970  0.020  1.090
 RM0  C3   H3   single    0.970  0.020  1.090
 RM0  C3   H4   single    0.970  0.020  1.090
 RM0  C5   H6   single    0.970  0.020  1.090
 RM0  C5   H7   single    0.970  0.020  1.090
 RM0  C6   H8   single    0.970  0.020  1.090
 RM0  C6   H9   single    0.970  0.020  1.090
 RM0  C7   H10  single    0.970  0.020  1.090
 RM0  C7   H11  single    0.970  0.020  1.090
 RM0  C8   H12  single    0.970  0.020  1.090
 RM0  C8   H13  single    0.970  0.020  1.090
 RM0  C9   H14  single    0.970  0.020  1.090
 RM0  C9   H15  single    0.970  0.020  1.090
 RM0  C10  H16  single    0.970  0.020  1.090
 RM0  C10  H17  single    0.970  0.020  1.090
 RM0  C11  H18  single    0.970  0.020  1.090
 RM0  C11  H19  single    0.970  0.020  1.090
 RM0  C14  H20  single    0.930  0.020  1.080
 RM0  C15  H21  single    0.930  0.020  1.080
 RM0  O16  H22  single    0.850  0.020  0.980
 RM0  C17  H23  single    0.930  0.020  1.080
 RM0  O19  H26  single    0.850  0.020  0.980

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
 RM0  C6   O1   C2   110.60  3.000
 RM0  H2   C2   H1   107.87  3.000
 RM0  H2   C2   C3   110.10  3.000
 RM0  H1   C2   C3   109.30  3.000
 RM0  H2   C2   O1   107.49  3.000
 RM0  H1   C2   O1   110.43  3.000
 RM0  C3   C2   O1   111.57  3.000
 RM0  H4   C3   H3   106.93  3.000
 RM0  H4   C3   N4   111.64  3.000
 RM0  H3   C3   N4   109.38  3.000
 RM0  H4   C3   C2   109.47  3.000
 RM0  H3   C3   C2   108.85  3.000
 RM0  N4   C3   C2   110.47  3.000
 RM0  C7   N4   C5   113.15  3.000
 RM0  C5   N4   C3   109.38  3.000
 RM0  C7   N4   C3   110.92  3.000
 RM0  H7   C5   H6   107.00  3.000
 RM0  H7   C5   C6   109.56  3.000
 RM0  H6   C5   C6   108.01  3.000
 RM0  H7   C5   N4   111.63  3.000
 RM0  H6   C5   N4   110.26  3.000
 RM0  C6   C5   N4   110.26  3.000
 RM0  H9   C6   H8   107.83  3.000
 RM0  H9   C6   C5   109.24  3.000
 RM0  H8   C6   C5   109.95  3.000
 RM0  H9   C6   O1   110.39  3.000
 RM0  H8   C6   O1   107.45  3.000
 RM0  C5   C6   O1   111.89  3.000
 RM0  H11  C7   H10  106.13  3.000
 RM0  H11  C7   C8   109.18  3.000
 RM0  H10  C7   C8   108.44  3.000
 RM0  H11  C7   N4   111.28  3.000
 RM0  H10  C7   N4   107.34  3.000
 RM0  C8   C7   N4   114.10  3.000
 RM0  H13  C8   H12  106.59  3.000
 RM0  H13  C8   C9   109.91  3.000
 RM0  H12  C8   C9   108.66  3.000
 RM0  H13  C8   C7   109.23  3.000
 RM0  H12  C8   C7   110.51  3.000
 RM0  C9   C8   C7   111.80  3.000
 RM0  H15  C9   H14  106.10  3.000
 RM0  H15  C9   C10  109.38  3.000
 RM0  H14  C9   C10  109.34  3.000
 RM0  H15  C9   C8   109.35  3.000
 RM0  H14  C9   C8   109.72  3.000
 RM0  C10  C9   C8   112.73  3.000
 RM0  H17  C10  H16  106.35  3.000
 RM0  H17  C10  C11  109.36  3.000
 RM0  H16  C10  C11  109.09  3.000
 RM0  H17  C10  C9   109.55  3.000
 RM0  H16  C10  C9   109.62  3.000
 RM0  C11  C10  C9   112.67  3.000
 RM0  H19  C11  H18  106.51  3.000
 RM0  H19  C11  C1   109.45  3.000
 RM0  H18  C11  C1   109.35  3.000
 RM0  H19  C11  C10  109.14  3.000
 RM0  H18  C11  C10  109.74  3.000
 RM0  C1   C11  C10  112.48  3.000
 RM0  C15  C1   N5   121.05  3.000
 RM0  C15  C1   C11  121.56  3.000
 RM0  N5   C1   C11  117.38  3.000
 RM0  C12  N5   C1   120.62  3.000
 RM0  C17  C12  C13  119.56  3.000
 RM0  C13  C12  N5   121.74  3.000
 RM0  C17  C12  N5   118.70  3.000
 RM0  O16  C13  C14  123.04  3.000
 RM0  C14  C13  C12  118.08  3.000
 RM0  O16  C13  C12  118.88  3.000
 RM0  H20  C14  C15  120.50  3.000
 RM0  H20  C14  C13  120.41  3.000
 RM0  C15  C14  C13  119.09  3.000
 RM0  H21  C15  C14  120.14  3.000
 RM0  H21  C15  C1   120.44  3.000
 RM0  C14  C15  C1   119.42  3.000
 RM0  H22  O16  C13  110.57  3.000
 RM0  H23  C17  N18  121.13  3.000
 RM0  H23  C17  C12  118.56  3.000
 RM0  N18  C17  C12  120.31  3.000
 RM0  O19  N18  C17  112.25  3.000
 RM0  H26  O19  N18  104.35  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
 RM0  CONST_01  C13  C12  N5   C1      0.00   0.0  0
 RM0  CONST_02  C13  C14  C15  C1      0.00   0.0  0
 RM0  CONST_03  C14  C13  C12  N5      0.00   0.0  0
 RM0  CONST_04  C14  C15  C1   N5      0.00   0.0  0
 RM0  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 RM0  CONST_06  C15  C1   N5   C12     0.00   0.0  0
 RM0  CONST_07  C12  N5   C1   C11   180.00   0.0  0
 RM0  CONST_08  C14  C15  C1   C11   180.00   0.0  0
 RM0  CONST_09  C17  C12  N5   C1    180.00   0.0  0
 RM0  CONST_10  O16  C13  C12  N5    180.00   0.0  0
 RM0  CONST_11  C17  C12  C13  C14   180.00   0.0  0
 RM0  CONST_12  O16  C13  C14  C15   180.00   0.0  0
 RM0  CONST_13  H20  C14  C15  C1    180.00   0.0  0
 RM0  CONST_14  H21  C15  C1   N5    180.00   0.0  0
 RM0  Var_01    N4   C5   C6   O1    -57.14  30.0  1
 RM0  Var_02    N4   C3   C2   O1     57.42  30.0  1
 RM0  Var_03    C5   N4   C3   C2    -56.43  30.0  1
 RM0  Var_04    C5   C6   O1   C2     57.05  30.0  1
 RM0  Var_05    C6   C5   N4   C3     56.14  30.0  1
 RM0  Var_06    C8   C7   N4   C3   -171.61  30.0  1
 RM0  Var_07    N5   C1   C11  C10   -63.10  30.0  3
 RM0  Var_08    N18  C17  C12  N5      2.09  30.0  3
 RM0  Var_09    C9   C8   C7   N4    174.96  30.0  1
 RM0  Var_10    C1   C11  C10  C9   -178.50  30.0  1
 RM0  Var_11    C10  C9   C8   C7    179.20  30.0  1
 RM0  Var_12    C11  C10  C9   C8   -178.28  30.0  1

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
 RM0  plan-1  C11  0.020
 RM0  plan-1  C1   0.020
 RM0  plan-1  N5   0.020
 RM0  plan-1  C12  0.020
 RM0  plan-1  C13  0.020
 RM0  plan-1  C14  0.020
 RM0  plan-1  C15  0.020
 RM0  plan-1  O16  0.020
 RM0  plan-1  C17  0.020
 RM0  plan-1  H20  0.020
 RM0  plan-1  H21  0.020
 RM0  plan-2  C12  0.020
 RM0  plan-2  C17  0.020
 RM0  plan-2  N18  0.020
 RM0  plan-2  O19  0.020
 RM0  plan-2  H23  0.020

