# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 01:20:08 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1c[nH]c2c(CCCO)cccc12
#
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
 PZZ  PZZ  3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol  ligand  37  17  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PZZ
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
 PZZ  C2    C  CR15  0  -0.093   0.9776  -1.2392  -1.4583
 PZZ  C3    C  CR5   0   0.005   1.7983  -0.3527  -0.8227
 PZZ  N1    N  NR15  0  -0.698  -0.3269  -0.8532  -1.3225
 PZZ  C4    C  CR16  0  -0.393   1.1754   1.7966   0.5103
 PZZ  C5    C  CR16  0  -0.255   0.0933   2.5631   0.8918
 PZZ  C6    C  CR16  0  -0.365  -1.2168   2.1991   0.5365
 PZZ  C7    C  CR6   0   0.118  -1.4913   1.0636  -0.2064
 PZZ  C8    C  CR56  0   0.044   0.9430   0.6443  -0.2505
 PZZ  C9    C  CR56  0   0.311  -0.3831   0.2990  -0.5892
 PZZ  C10   C  CH2   0  -0.362   3.2866  -0.3949  -0.7569
 PZZ  N11   N  NT    0  -0.394   3.7882  -0.3730   0.6073
 PZZ  C12   C  CH3   0  -0.516   3.3965  -1.5496   1.3505
 PZZ  C13   C  CH3   0  -0.519   5.2234  -0.2003   0.6288
 PZZ  C14   C  CH2   0  -0.535  -2.8916   0.6437  -0.5466
 PZZ  C15   C  CH2   0  -0.454  -3.4050  -0.4682   0.3715
 PZZ  C16   C  CH2   0  -0.140  -4.7976  -0.9183  -0.0231
 PZZ  O17   O  OH1   0  -0.674  -5.2268  -1.9229   0.8702
 PZZ  H2    H  HCR5  0   0.279   1.2298  -2.1338  -2.0067
 PZZ  HN1   H  HNR5  0   0.407  -1.1094  -1.3475  -1.7158
 PZZ  H4    H  HCR6  0   0.236   2.1830   2.0711   0.7943
 PZZ  H5    H  HCR6  0   0.240   0.2488   3.4598   1.4783
 PZZ  H6    H  HCR6  0   0.238  -2.0416   2.8270   0.8545
 PZZ  H101  H  HCH2  0   0.203   3.6512  -1.2770  -1.3133
 PZZ  H102  H  HCH2  0   0.234   3.6998   0.4808  -1.2688
 PZZ  H121  H  HCH3  0   0.186   3.8003  -2.4834   0.9261
 PZZ  H122  H  HCH3  0   0.229   3.7489  -1.4724   2.3801
 PZZ  H123  H  HCH3  0   0.237   2.3108  -1.6406   1.3770
 PZZ  H131  H  HCH3  0   0.230   5.4994   0.7195   0.1105
 PZZ  H132  H  HCH3  0   0.232   5.5743  -0.1195   1.6588
 PZZ  H133  H  HCH3  0   0.188   5.7718  -1.0300   0.1541
 PZZ  H141  H  HCH2  0   0.251  -3.5567   1.5079  -0.4763
 PZZ  H142  H  HCH2  0   0.237  -2.9426   0.3104  -1.5892
 PZZ  H151  H  HCH2  0   0.228  -2.7226  -1.3229   0.3423
 PZZ  H152  H  HCH2  0   0.233  -3.4138  -0.1059   1.4031
 PZZ  H161  H  HCH2  0   0.191  -5.4738  -0.0530  -0.0074
 PZZ  H162  H  HCH2  0   0.189  -4.7781  -1.2837  -1.0589
 PZZ  HO17  H  HOH1  0   0.453  -6.1136  -2.1923   0.6154

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
 PZZ  C2   N1    aromatic  1.367  0.020  1.367
 PZZ  C2   C3    aromatic  1.365  0.020  1.365
 PZZ  C2   H2    single    0.930  0.020  1.080
 PZZ  C3   C8    aromatic  1.433  0.020  1.433
 PZZ  C3   C10   single    1.490  0.020  1.490
 PZZ  N1   C9    aromatic  1.367  0.020  1.367
 PZZ  N1   HN1   single    0.860  0.020  1.020
 PZZ  C4   C5    aromatic  1.380  0.020  1.380
 PZZ  C4   C8    aromatic  1.400  0.020  1.400
 PZZ  C4   H4    single    0.930  0.020  1.080
 PZZ  C5   C6    aromatic  1.405  0.020  1.405
 PZZ  C5   H5    single    0.930  0.020  1.080
 PZZ  C6   C7    aromatic  1.384  0.020  1.384
 PZZ  C6   H6    single    0.930  0.020  1.080
 PZZ  C7   C14   single    1.501  0.020  1.501
 PZZ  C7   C9    aromatic  1.400  0.020  1.400
 PZZ  C8   C9    aromatic  1.411  0.020  1.411
 PZZ  C10  N11   single    1.454  0.020  1.454
 PZZ  C10  H101  single    0.970  0.020  1.090
 PZZ  C10  H102  single    0.970  0.020  1.090
 PZZ  N11  C12   single    1.446  0.020  1.446
 PZZ  N11  C13   single    1.446  0.020  1.446
 PZZ  C12  H121  single    0.970  0.020  1.090
 PZZ  C12  H122  single    0.970  0.020  1.090
 PZZ  C12  H123  single    0.970  0.020  1.090
 PZZ  C13  H131  single    0.970  0.020  1.090
 PZZ  C13  H132  single    0.970  0.020  1.090
 PZZ  C13  H133  single    0.970  0.020  1.090
 PZZ  C14  C15   single    1.531  0.020  1.531
 PZZ  C14  H141  single    0.970  0.020  1.090
 PZZ  C14  H142  single    0.970  0.020  1.090
 PZZ  C15  C16   single    1.516  0.020  1.516
 PZZ  C15  H151  single    0.970  0.020  1.090
 PZZ  C15  H152  single    0.970  0.020  1.090
 PZZ  C16  O17   single    1.411  0.020  1.411
 PZZ  C16  H161  single    0.970  0.020  1.090
 PZZ  C16  H162  single    0.970  0.020  1.090
 PZZ  O17  HO17  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
 PZZ  H2    C2   N1    120.50  3.000
 PZZ  H2    C2   C3    129.38  3.000
 PZZ  N1    C2   C3    110.12  3.000
 PZZ  C10   C3   C8    126.74  3.000
 PZZ  C10   C3   C2    127.06  3.000
 PZZ  C8    C3   C2    106.19  3.000
 PZZ  HN1   N1   C9    126.30  3.000
 PZZ  HN1   N1   C2    124.39  3.000
 PZZ  C9    N1   C2    109.30  3.000
 PZZ  H4    C4   C8    120.39  3.000
 PZZ  H4    C4   C5    121.10  3.000
 PZZ  C8    C4   C5    118.50  3.000
 PZZ  H5    C5   C6    119.03  3.000
 PZZ  H5    C5   C4    119.82  3.000
 PZZ  C6    C5   C4    121.15  3.000
 PZZ  H6    C6   C7    118.79  3.000
 PZZ  H6    C6   C5    119.01  3.000
 PZZ  C7    C6   C5    122.20  3.000
 PZZ  C14   C7   C9    121.58  3.000
 PZZ  C9    C7   C6    115.97  3.000
 PZZ  C14   C7   C6    122.42  3.000
 PZZ  C9    C8   C4    119.18  3.000
 PZZ  C9    C8   C3    107.14  3.000
 PZZ  C4    C8   C3    133.67  3.000
 PZZ  C8    C9   C7    122.99  3.000
 PZZ  C8    C9   N1    107.24  3.000
 PZZ  C7    C9   N1    129.77  3.000
 PZZ  H102  C10  H101  106.17  3.000
 PZZ  H102  C10  N11   107.25  3.000
 PZZ  H101  C10  N11   111.76  3.000
 PZZ  H102  C10  C3    109.48  3.000
 PZZ  H101  C10  C3    109.26  3.000
 PZZ  N11   C10  C3    112.68  3.000
 PZZ  C13   N11  C12   111.02  3.000
 PZZ  C13   N11  C10   111.00  3.000
 PZZ  C12   N11  C10   112.13  3.000
 PZZ  H123  C12  H122  107.75  3.000
 PZZ  H123  C12  H121  107.67  3.000
 PZZ  H122  C12  H121  107.75  3.000
 PZZ  H123  C12  N11   110.52  3.000
 PZZ  H122  C12  N11   109.88  3.000
 PZZ  H121  C12  N11   113.09  3.000
 PZZ  H133  C13  H132  107.60  3.000
 PZZ  H133  C13  H131  107.70  3.000
 PZZ  H132  C13  H131  107.73  3.000
 PZZ  H133  C13  N11   113.43  3.000
 PZZ  H132  C13  N11   110.01  3.000
 PZZ  H131  C13  N11   110.17  3.000
 PZZ  H142  C14  H141  105.87  3.000
 PZZ  H142  C14  C15   109.52  3.000
 PZZ  H141  C14  C15   109.37  3.000
 PZZ  H142  C14  C7    110.14  3.000
 PZZ  H141  C14  C7    109.38  3.000
 PZZ  C15   C14  C7    112.35  3.000
 PZZ  H152  C15  H151  106.80  3.000
 PZZ  H152  C15  C16   109.67  3.000
 PZZ  H151  C15  C16   109.52  3.000
 PZZ  H152  C15  C14   109.14  3.000
 PZZ  H151  C15  C14   110.02  3.000
 PZZ  C16   C15  C14   111.57  3.000
 PZZ  H162  C16  H161  106.65  3.000
 PZZ  H162  C16  O17   111.44  3.000
 PZZ  H161  C16  O17   111.38  3.000
 PZZ  H162  C16  C15   109.14  3.000
 PZZ  H161  C16  C15   109.14  3.000
 PZZ  O17   C16  C15   109.03  3.000
 PZZ  HO17  O17  C16   108.20  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
 PZZ  CONST_01  C7    C9   N1   C2    180.00   0.0  0
 PZZ  CONST_02  C8    C9   N1   C2      0.00   0.0  0
 PZZ  CONST_03  C4    C8   C3   C2    180.00   0.0  0
 PZZ  CONST_04  C9    C8   C3   C2      0.00   0.0  0
 PZZ  CONST_05  C9    N1   C2   C3      0.00   0.0  0
 PZZ  CONST_06  C5    C4   C8   C3    180.00   0.0  0
 PZZ  CONST_07  N1    C9   C8   C3      0.00   0.0  0
 PZZ  CONST_08  C7    C9   C8   C3    180.00   0.0  0
 PZZ  CONST_09  C8    C3   C2   N1      0.00   0.0  0
 PZZ  CONST_10  C6    C7   C9   N1    180.00   0.0  0
 PZZ  CONST_11  C4    C8   C9   N1    180.00   0.0  0
 PZZ  CONST_12  C7    C6   C5   C4      0.00   0.0  0
 PZZ  CONST_13  C7    C9   C8   C4      0.00   0.0  0
 PZZ  CONST_14  C9    C8   C4   C5      0.00   0.0  0
 PZZ  CONST_15  C9    C7   C6   C5      0.00   0.0  0
 PZZ  CONST_16  C8    C4   C5   C6      0.00   0.0  0
 PZZ  CONST_17  C8    C9   C7   C6      0.00   0.0  0
 PZZ  CONST_18  C10   C3   C2   N1    180.00   0.0  0
 PZZ  CONST_19  C14   C7   C9   N1      0.00   0.0  0
 PZZ  CONST_20  C10   C3   C8   C4      0.00   0.0  0
 PZZ  CONST_21  C14   C7   C6   C5    180.00   0.0  0
 PZZ  CONST_22  C14   C7   C9   C8    180.00   0.0  0
 PZZ  CONST_23  C10   C3   C8   C9    180.00   0.0  0
 PZZ  CONST_24  HN1   N1   C2   C3    180.00   0.0  0
 PZZ  CONST_25  H4    C4   C8   C3      0.00   0.0  0
 PZZ  CONST_26  H6    C6   C5   C4    180.00   0.0  0
 PZZ  CONST_27  H5    C5   C6   C7    180.00   0.0  0
 PZZ  CONST_28  H2    C2   C3   C8    180.00   0.0  0
 PZZ  Var_01    N11   C10  C3   C2   -124.95  30.0  2
 PZZ  Var_02    C15   C14  C7   C6   -100.08  30.0  2
 PZZ  Var_03    C12   N11  C10  C3     64.34  30.0  3
 PZZ  Var_04    C16   C15  C14  C7   -177.65  30.0  3
 PZZ  Var_05    O17   C16  C15  C14  -178.92  30.0  3
 PZZ  Var_06    H121  C12  N11  C10    62.36  30.0  3
 PZZ  Var_07    H131  C13  N11  C10    57.62  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
 PZZ  plan-1  C2   0.020
 PZZ  plan-1  C3   0.020
 PZZ  plan-1  N1   0.020
 PZZ  plan-1  C4   0.020
 PZZ  plan-1  C5   0.020
 PZZ  plan-1  C6   0.020
 PZZ  plan-1  C7   0.020
 PZZ  plan-1  C8   0.020
 PZZ  plan-1  C9   0.020
 PZZ  plan-1  C10  0.020
 PZZ  plan-1  C14  0.020
 PZZ  plan-1  H2   0.020
 PZZ  plan-1  HN1  0.020
 PZZ  plan-1  H4   0.020
 PZZ  plan-1  H5   0.020
 PZZ  plan-1  H6   0.020

