# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 08:57:02 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 1-(5-methoxy-1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]cc(CN(C)C)c2c1
#
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
 7ZC  7ZC  1-(5-methoxy-1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-methanamine  ligand  31  15  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7ZC
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
 7ZC  C1   C  CH3   0  -0.432   4.3264   1.5964   0.2638
 7ZC  O2   O  O2    0  -0.484   2.9303   1.6440   0.4574
 7ZC  C3   C  CR6   0   0.385   2.2011   0.5213   0.2347
 7ZC  C4   C  CR16  0  -0.408   2.7684  -0.6965  -0.1874
 7ZC  C5   C  CR16  0  -0.290   1.9771  -1.8114  -0.4061
 7ZC  C6   C  CR56  0   0.330   0.6087  -1.6999  -0.1980
 7ZC  N7   N  NR15  0  -0.687  -0.4000  -2.6149  -0.3326
 7ZC  C8   C  CR15  0  -0.064  -1.5836  -2.0265  -0.0034
 7ZC  C9   C  CR5   0  -0.023  -1.3850  -0.7191   0.3502
 7ZC  C10  C  CH2   0  -0.378  -2.4319   0.2594   0.7712
 7ZC  N11  N  NT    0  -0.395  -3.1433   0.8748  -0.3412
 7ZC  C12  C  CH3   0  -0.523  -4.2288   1.6971   0.1460
 7ZC  C13  C  CH3   0  -0.520  -2.2655   1.6376  -1.2007
 7ZC  C14  C  CR56  0   0.064   0.0240  -0.4881   0.2297
 7ZC  C15  C  CR16  0  -0.483   0.8352   0.6287   0.4440
 7ZC  H1   H  HCH3  0   0.222   4.5935   1.3577  -0.7695
 7ZC  H2   H  HCH3  0   0.255   4.7057   2.5885   0.4978
 7ZC  H3   H  HCH3  0   0.222   4.8121   0.8737   0.9256
 7ZC  H4   H  HCR6  0   0.272   3.8340  -0.7857  -0.3471
 7ZC  H5   H  HCR6  0   0.262   2.4257  -2.7414  -0.7312
 7ZC  H6   H  HNR5  0   0.407  -0.2907  -3.5744  -0.6135
 7ZC  H7   H  HCR5  0   0.280  -2.5030  -2.5904  -0.0417
 7ZC  H8   H  HCH2  0   0.242  -3.1756  -0.2494   1.3909
 7ZC  H9   H  HCH2  0   0.198  -1.9677   1.0239   1.4199
 7ZC  H11  H  HCH3  0   0.189  -3.8918   2.5425   0.7678
 7ZC  H12  H  HCH3  0   0.233  -4.7920   2.1093  -0.6930
 7ZC  H13  H  HCH3  0   0.231  -4.9155   1.0983   0.7468
 7ZC  H14  H  HCH3  0   0.239  -1.4929   0.9972  -1.6255
 7ZC  H15  H  HCH3  0   0.232  -2.8365   2.0617  -2.0279
 7ZC  H16  H  HCH3  0   0.185  -1.7639   2.4698  -0.6796
 7ZC  H17  H  HCR6  0   0.241   0.4106   1.5711   0.7701

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
 7ZC  C8   N7   aromatic  1.362  0.020  1.362
 7ZC  C8   C9   aromatic  1.369  0.020  1.369
 7ZC  N7   C6   aromatic  1.369  0.020  1.369
 7ZC  C10  C9   single    1.494  0.020  1.494
 7ZC  C10  N11  single    1.457  0.020  1.457
 7ZC  C9   C14  aromatic  1.433  0.020  1.433
 7ZC  C12  N11  single    1.446  0.020  1.446
 7ZC  C6   C14  aromatic  1.412  0.020  1.412
 7ZC  C6   C5   aromatic  1.389  0.020  1.389
 7ZC  N11  C13  single    1.446  0.020  1.446
 7ZC  C14  C15  aromatic  1.397  0.020  1.397
 7ZC  C5   C4   aromatic  1.385  0.020  1.385
 7ZC  C15  C3   aromatic  1.386  0.020  1.386
 7ZC  C4   C3   aromatic  1.408  0.020  1.408
 7ZC  C3   O2   single    1.357  0.020  1.357
 7ZC  O2   C1   single    1.410  0.020  1.410
 7ZC  C1   H1   single    0.970  0.020  1.090
 7ZC  C1   H2   single    0.970  0.020  1.090
 7ZC  C1   H3   single    0.970  0.020  1.090
 7ZC  C4   H4   single    0.930  0.020  1.080
 7ZC  C5   H5   single    0.930  0.020  1.080
 7ZC  N7   H6   single    0.860  0.020  1.020
 7ZC  C8   H7   single    0.930  0.020  1.080
 7ZC  C10  H8   single    0.970  0.020  1.090
 7ZC  C10  H9   single    0.970  0.020  1.090
 7ZC  C12  H11  single    0.970  0.020  1.090
 7ZC  C12  H12  single    0.970  0.020  1.090
 7ZC  C12  H13  single    0.970  0.020  1.090
 7ZC  C13  H14  single    0.970  0.020  1.090
 7ZC  C13  H15  single    0.970  0.020  1.090
 7ZC  C13  H16  single    0.970  0.020  1.090
 7ZC  C15  H17  single    0.930  0.020  1.080

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
 7ZC  H3   C1   H2   108.53  3.000
 7ZC  H3   C1   H1   108.60  3.000
 7ZC  H2   C1   H1   108.49  3.000
 7ZC  H3   C1   O2   112.27  3.000
 7ZC  H2   C1   O2   106.56  3.000
 7ZC  H1   C1   O2   112.26  3.000
 7ZC  C3   O2   C1   118.78  3.000
 7ZC  C15  C3   C4   120.62  3.000
 7ZC  C4   C3   O2   123.24  3.000
 7ZC  C15  C3   O2   116.14  3.000
 7ZC  H4   C4   C5   118.26  3.000
 7ZC  H4   C4   C3   120.84  3.000
 7ZC  C5   C4   C3   120.90  3.000
 7ZC  H5   C5   C6   121.49  3.000
 7ZC  H5   C5   C4   120.16  3.000
 7ZC  C6   C5   C4   118.35  3.000
 7ZC  C14  C6   N7   107.36  3.000
 7ZC  C14  C6   C5   121.50  3.000
 7ZC  N7   C6   C5   131.14  3.000
 7ZC  H6   N7   C8   125.03  3.000
 7ZC  H6   N7   C6   125.82  3.000
 7ZC  C8   N7   C6   109.14  3.000
 7ZC  H7   C8   C9   129.19  3.000
 7ZC  H7   C8   N7   120.39  3.000
 7ZC  C9   C8   N7   110.42  3.000
 7ZC  C14  C9   C10  127.40  3.000
 7ZC  C14  C9   C8   105.96  3.000
 7ZC  C10  C9   C8   126.64  3.000
 7ZC  H9   C10  H8   105.96  3.000
 7ZC  H9   C10  N11  111.17  3.000
 7ZC  H8   C10  N11  107.29  3.000
 7ZC  H9   C10  C9   108.93  3.000
 7ZC  H8   C10  C9   109.37  3.000
 7ZC  N11  C10  C9   113.81  3.000
 7ZC  C13  N11  C12  110.85  3.000
 7ZC  C13  N11  C10  112.35  3.000
 7ZC  C12  N11  C10  110.46  3.000
 7ZC  H13  C12  H12  107.80  3.000
 7ZC  H13  C12  H11  107.61  3.000
 7ZC  H12  C12  H11  107.56  3.000
 7ZC  H13  C12  N11  110.23  3.000
 7ZC  H12  C12  N11  110.07  3.000
 7ZC  H11  C12  N11  113.37  3.000
 7ZC  H16  C13  H15  107.64  3.000
 7ZC  H16  C13  H14  107.77  3.000
 7ZC  H15  C13  H14  107.69  3.000
 7ZC  H16  C13  N11  113.17  3.000
 7ZC  H15  C13  N11  109.76  3.000
 7ZC  H14  C13  N11  110.62  3.000
 7ZC  C15  C14  C9   133.40  3.000
 7ZC  C15  C14  C6   119.48  3.000
 7ZC  C9   C14  C6   107.12  3.000
 7ZC  H17  C15  C14  120.92  3.000
 7ZC  H17  C15  C3   119.93  3.000
 7ZC  C14  C15  C3   119.16  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
 7ZC  CONST_01  C9   C14  C15  C3   180.00   0.0  0
 7ZC  CONST_02  C6   C14  C15  C3     0.00   0.0  0
 7ZC  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 7ZC  CONST_04  N7   C6   C5   C4   180.00   0.0  0
 7ZC  CONST_05  C14  C6   C5   C4     0.00   0.0  0
 7ZC  CONST_06  C14  C15  C3   C4     0.00   0.0  0
 7ZC  CONST_07  C8   N7   C6   C5   180.00   0.0  0
 7ZC  CONST_08  C9   C14  C6   C5   180.00   0.0  0
 7ZC  CONST_09  C15  C14  C6   C5     0.00   0.0  0
 7ZC  CONST_10  C15  C3   C4   C5     0.00   0.0  0
 7ZC  CONST_11  C9   C8   N7   C6     0.00   0.0  0
 7ZC  CONST_12  C8   C9   C14  C6     0.00   0.0  0
 7ZC  CONST_13  C14  C9   C8   N7     0.00   0.0  0
 7ZC  CONST_14  C9   C14  C6   N7     0.00   0.0  0
 7ZC  CONST_15  C15  C14  C6   N7   180.00   0.0  0
 7ZC  CONST_16  C14  C6   N7   C8     0.00   0.0  0
 7ZC  CONST_17  C15  C14  C9   C8   180.00   0.0  0
 7ZC  CONST_18  C14  C15  C3   O2   180.00   0.0  0
 7ZC  CONST_19  C5   C4   C3   O2   180.00   0.0  0
 7ZC  CONST_20  C10  C9   C14  C6   180.00   0.0  0
 7ZC  CONST_21  C10  C9   C8   N7   180.00   0.0  0
 7ZC  CONST_22  C15  C14  C9   C10    0.00   0.0  0
 7ZC  CONST_23  H5   C5   C4   C3   180.00   0.0  0
 7ZC  CONST_24  H17  C15  C3   C4   180.00   0.0  0
 7ZC  CONST_25  H6   N7   C6   C5     0.00   0.0  0
 7ZC  CONST_26  H7   C8   N7   C6   180.00   0.0  0
 7ZC  CONST_27  H4   C4   C5   C6   180.00   0.0  0
 7ZC  Var_01    C15  C3   O2   C1   179.88  30.0  3
 7ZC  Var_02    N11  C10  C9   C8   -81.73  30.0  3
 7ZC  Var_03    C12  N11  C10  C9   173.95  30.0  3
 7ZC  Var_04    H1   C1   O2   C3    61.53  30.0  3
 7ZC  Var_05    H11  C12  N11  C10   62.68  30.0  3
 7ZC  Var_06    H14  C13  N11  C10   60.16  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
 7ZC  plan-1  O2   0.020
 7ZC  plan-1  C3   0.020
 7ZC  plan-1  C4   0.020
 7ZC  plan-1  C5   0.020
 7ZC  plan-1  C6   0.020
 7ZC  plan-1  N7   0.020
 7ZC  plan-1  C8   0.020
 7ZC  plan-1  C9   0.020
 7ZC  plan-1  C10  0.020
 7ZC  plan-1  C14  0.020
 7ZC  plan-1  C15  0.020
 7ZC  plan-1  H4   0.020
 7ZC  plan-1  H5   0.020
 7ZC  plan-1  H6   0.020
 7ZC  plan-1  H7   0.020
 7ZC  plan-1  H17  0.020

