# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:35:47 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 3-(1-methylpiperidin-4-yl)-1~{H}-indol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)c2c[nH]c3ccc(O)cc23
#
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
 HVU  HVU  3-(1-methylpiperidin-4-yl)-1~{H}-indol-5-ol  ligand  35  17  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HVU
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
 HVU  CA   C  CH2   0  -0.470  93.1808  120.4097  117.0279
 HVU  CA1  C  CH2   0  -0.259  92.1670  119.4449  117.6539
 HVU  CB   C  CH1   0  -0.344  93.2533  120.2114  115.5130
 HVU  CB1  C  CH2   0  -0.429  91.8750  120.5361  114.9076
 HVU  CG   C  CR5   0   0.075  94.3602  120.9823  114.8664
 HVU  CD1  C  CR15  0  -0.103  95.4035  120.4372  114.1679
 HVU  CD2  C  CR56  0   0.038  94.5679  122.4025  114.8361
 HVU  CE2  C  CR56  0   0.331  95.7517  122.6308  114.1019
 HVU  CE3  C  CR16  0  -0.544  93.8695  123.5021  115.3602
 HVU  NE1  N  NR15  0  -0.688  96.2355  121.4146  113.7076
 HVU  CZ2  C  CR16  0  -0.289  96.2442  123.9150  113.8832
 HVU  CZ3  C  CR6   0   0.365  94.3610  124.7760  115.1454
 HVU  NZ   N  NT    0  -0.415  91.1393  119.0521  116.7031
 HVU  CH2  C  CR16  0  -0.363  95.5437  124.9805  114.4092
 HVU  OH   O  OH1   0  -0.645  93.7473  125.8881  115.6231
 HVU  CJ   C  CH3   0  -0.513  90.0313  118.4113  117.3660
 HVU  CF1  C  CH2   0  -0.285  90.7397  120.1683  115.8701
 HVU  H1   H  HCH2  0   0.240  94.1606  120.2583  117.4842
 HVU  H2   H  HCH2  0   0.228  92.8965  121.4425  117.2446
 HVU  H3   H  HCH2  0   0.223  92.6749  118.5398  118.0009
 HVU  H4   H  HCH2  0   0.191  91.7268  119.9183  118.5482
 HVU  H5   H  HCH1  0   0.235  93.4561  119.1505  115.3339
 HVU  H6   H  HCH2  0   0.228  91.7649  119.9966  113.9644
 HVU  H7   H  HCH2  0   0.224  91.8066  121.5993  114.6666
 HVU  H8   H  HCR5  0   0.275  95.6104  119.3978  113.9633
 HVU  H9   H  HCR6  0   0.251  92.9571  123.3599  115.9291
 HVU  H10  H  HNR5  0   0.403  97.0724  121.2609  113.1713
 HVU  H11  H  HCR6  0   0.257  97.1527  124.0804  113.3179
 HVU  H13  H  HCR6  0   0.253  95.9019  125.9912  114.2580
 HVU  H14  H  HOH1  0   0.466  92.9532  125.6428  116.1102
 HVU  H15  H  HCH3  0   0.228  90.3835  117.5457  117.9309
 HVU  H16  H  HCH3  0   0.186  89.5039  119.0728  118.0721
 HVU  H17  H  HCH3  0   0.229  89.3044  118.0563  116.6336
 HVU  H18  H  HCH2  0   0.191  90.4467  121.0443  116.4749
 HVU  H19  H  HCH2  0   0.233  89.8504  119.8837  115.3040

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
 HVU  NE1  CD1  aromatic  1.364  0.020  1.364
 HVU  NE1  CE2  aromatic  1.367  0.020  1.367
 HVU  CD1  CG   aromatic  1.369  0.020  1.369
 HVU  CZ2  CE2  aromatic  1.393  0.020  1.393
 HVU  CZ2  CH2  aromatic  1.379  0.020  1.379
 HVU  CE2  CD2  aromatic  1.412  0.020  1.412
 HVU  CH2  CZ3  aromatic  1.408  0.020  1.408
 HVU  CG   CD2  aromatic  1.436  0.020  1.436
 HVU  CG   CB   single    1.496  0.020  1.496
 HVU  CB1  CF1  single    1.533  0.020  1.533
 HVU  CB1  CB   single    1.540  0.020  1.540
 HVU  CD2  CE3  aromatic  1.404  0.020  1.404
 HVU  CF1  NZ   single    1.449  0.020  1.449
 HVU  CB   CA   single    1.530  0.020  1.530
 HVU  CZ3  CE3  aromatic  1.382  0.020  1.382
 HVU  CZ3  OH   single    1.357  0.020  1.357
 HVU  CA   CA1  single    1.533  0.020  1.533
 HVU  NZ   CJ   single    1.441  0.020  1.441
 HVU  NZ   CA1  single    1.454  0.020  1.454
 HVU  CA   H1   single    0.970  0.020  1.090
 HVU  CA   H2   single    0.970  0.020  1.090
 HVU  CA1  H3   single    0.970  0.020  1.090
 HVU  CA1  H4   single    0.970  0.020  1.090
 HVU  CB   H5   single    0.970  0.020  1.090
 HVU  CB1  H6   single    0.970  0.020  1.090
 HVU  CB1  H7   single    0.970  0.020  1.090
 HVU  CD1  H8   single    0.930  0.020  1.080
 HVU  CE3  H9   single    0.930  0.020  1.080
 HVU  NE1  H10  single    0.860  0.020  1.020
 HVU  CZ2  H11  single    0.930  0.020  1.080
 HVU  CH2  H13  single    0.930  0.020  1.080
 HVU  OH   H14  single    0.850  0.020  0.980
 HVU  CJ   H15  single    0.970  0.020  1.090
 HVU  CJ   H16  single    0.970  0.020  1.090
 HVU  CJ   H17  single    0.970  0.020  1.090
 HVU  CF1  H18  single    0.970  0.020  1.090
 HVU  CF1  H19  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
 HVU  H2   CA   H1   106.37  3.000
 HVU  H2   CA   CB   109.34  3.000
 HVU  H1   CA   CB   110.71  3.000
 HVU  H2   CA   CA1  109.98  3.000
 HVU  H1   CA   CA1  109.61  3.000
 HVU  CB   CA   CA1  110.74  3.000
 HVU  H4   CA1  H3   106.44  3.000
 HVU  H4   CA1  NZ   111.34  3.000
 HVU  H3   CA1  NZ   108.17  3.000
 HVU  H4   CA1  CA   108.95  3.000
 HVU  H3   CA1  CA   110.06  3.000
 HVU  NZ   CA1  CA   111.74  3.000
 HVU  H5   CB   CG   106.95  3.000
 HVU  H5   CB   CB1  107.80  3.000
 HVU  CG   CB   CB1  112.56  3.000
 HVU  H5   CB   CA   107.24  3.000
 HVU  CB1  CB   CA   108.64  3.000
 HVU  CG   CB   CA   113.35  3.000
 HVU  H7   CB1  H6   106.50  3.000
 HVU  H7   CB1  CF1  109.01  3.000
 HVU  H6   CB1  CF1  110.43  3.000
 HVU  H7   CB1  CB   110.36  3.000
 HVU  H6   CB1  CB   109.00  3.000
 HVU  CF1  CB1  CB   111.43  3.000
 HVU  CD2  CG   CD1  105.83  3.000
 HVU  CD2  CG   CB   128.76  3.000
 HVU  CD1  CG   CB   125.41  3.000
 HVU  H8   CD1  NE1  120.61  3.000
 HVU  H8   CD1  CG   128.78  3.000
 HVU  NE1  CD1  CG   110.60  3.000
 HVU  CE3  CD2  CE2  118.99  3.000
 HVU  CE3  CD2  CG   134.01  3.000
 HVU  CE2  CD2  CG   107.00  3.000
 HVU  CZ2  CE2  NE1  130.54  3.000
 HVU  CZ2  CE2  CD2  121.83  3.000
 HVU  NE1  CE2  CD2  107.63  3.000
 HVU  H9   CE3  CZ3  120.10  3.000
 HVU  H9   CE3  CD2  120.77  3.000
 HVU  CZ3  CE3  CD2  119.13  3.000
 HVU  H10  NE1  CE2  125.75  3.000
 HVU  H10  NE1  CD1  125.32  3.000
 HVU  CE2  NE1  CD1  108.93  3.000
 HVU  H11  CZ2  CH2  120.48  3.000
 HVU  H11  CZ2  CE2  121.30  3.000
 HVU  CH2  CZ2  CE2  118.22  3.000
 HVU  OH   CZ3  CH2  116.41  3.000
 HVU  OH   CZ3  CE3  122.67  3.000
 HVU  CH2  CZ3  CE3  120.92  3.000
 HVU  CF1  NZ   CJ   113.25  3.000
 HVU  CJ   NZ   CA1  111.26  3.000
 HVU  CF1  NZ   CA1  111.27  3.000
 HVU  H13  CH2  CZ3  119.11  3.000
 HVU  H13  CH2  CZ2  119.98  3.000
 HVU  CZ3  CH2  CZ2  120.91  3.000
 HVU  H14  OH   CZ3  110.00  3.000
 HVU  H17  CJ   H16  107.85  3.000
 HVU  H17  CJ   H15  107.71  3.000
 HVU  H16  CJ   H15  107.39  3.000
 HVU  H17  CJ   NZ   110.36  3.000
 HVU  H16  CJ   NZ   113.31  3.000
 HVU  H15  CJ   NZ   110.02  3.000
 HVU  H19  CF1  H18  105.95  3.000
 HVU  H19  CF1  NZ   108.78  3.000
 HVU  H18  CF1  NZ   111.69  3.000
 HVU  H19  CF1  CB1  109.88  3.000
 HVU  H18  CF1  CB1  110.49  3.000
 HVU  NZ   CF1  CB1  109.96  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
 HVU  CONST_01  CE2  NE1  CD1  CG     0.00   0.0  0
 HVU  CONST_02  NE1  CE2  CD2  CG     0.00   0.0  0
 HVU  CONST_03  CZ2  CE2  CD2  CG   180.00   0.0  0
 HVU  CONST_04  CZ3  CE3  CD2  CG   180.00   0.0  0
 HVU  CONST_05  CZ2  CE2  NE1  CD1  180.00   0.0  0
 HVU  CONST_06  CD2  CE2  NE1  CD1    0.00   0.0  0
 HVU  CONST_07  CE2  CD2  CG   CD1    0.00   0.0  0
 HVU  CONST_08  CE3  CD2  CG   CD1  180.00   0.0  0
 HVU  CONST_09  CH2  CZ2  CE2  CD2    0.00   0.0  0
 HVU  CONST_10  NE1  CD1  CG   CD2    0.00   0.0  0
 HVU  CONST_11  CH2  CZ3  CE3  CD2    0.00   0.0  0
 HVU  CONST_12  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 HVU  CONST_13  CZ3  CE3  CD2  CE2    0.00   0.0  0
 HVU  CONST_14  NE1  CE2  CD2  CE3  180.00   0.0  0
 HVU  CONST_15  CZ2  CE2  CD2  CE3    0.00   0.0  0
 HVU  CONST_16  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 HVU  CONST_17  CH2  CZ2  CE2  NE1  180.00   0.0  0
 HVU  CONST_18  NE1  CD1  CG   CB   180.00   0.0  0
 HVU  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 HVU  CONST_20  CE3  CD2  CG   CB     0.00   0.0  0
 HVU  CONST_21  OH   CZ3  CE3  CD2  180.00   0.0  0
 HVU  CONST_22  OH   CZ3  CH2  CZ2  180.00   0.0  0
 HVU  CONST_23  H8   CD1  CG   CB     0.00   0.0  0
 HVU  CONST_24  H10  NE1  CD1  CG   180.00   0.0  0
 HVU  CONST_25  H9   CE3  CD2  CG     0.00   0.0  0
 HVU  CONST_26  H11  CZ2  CE2  CD2  180.00   0.0  0
 HVU  CONST_27  H13  CH2  CZ2  CE2  180.00   0.0  0
 HVU  Var_01    CF1  NZ   CA1  CA   -39.14  30.0  1
 HVU  Var_02    CB1  CF1  NZ   CA1   69.87  30.0  1
 HVU  Var_03    NZ   CF1  CB1  CB   -29.70  30.0  1
 HVU  Var_04    NZ   CA1  CA   CB   -26.07  30.0  1
 HVU  Var_05    H15  CJ   NZ   CA1  -57.06  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HVU  chir_01  CB  CG  CB1  CA  positiv

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
 HVU  plan-1  CB   0.020
 HVU  plan-1  CG   0.020
 HVU  plan-1  CD1  0.020
 HVU  plan-1  CD2  0.020
 HVU  plan-1  CE2  0.020
 HVU  plan-1  CE3  0.020
 HVU  plan-1  NE1  0.020
 HVU  plan-1  CZ2  0.020
 HVU  plan-1  CZ3  0.020
 HVU  plan-1  CH2  0.020
 HVU  plan-1  OH   0.020
 HVU  plan-1  H8   0.020
 HVU  plan-1  H9   0.020
 HVU  plan-1  H10  0.020
 HVU  plan-1  H11  0.020
 HVU  plan-1  H13  0.020

