# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 13:49:12 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-(1H-indol-3-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCc1c[nH]c2ccccc12
#
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
 ZCW  ZCW  '2-(1H-indol-3-yl)ethanol '  ligand  23  12  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZCW
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
 ZCW  C1    C  CR56  0   0.028   0.4408  -0.1286  -0.1972
 ZCW  C2    C  CR16  0  -0.371   0.7117  -1.5009  -0.2574
 ZCW  C3    C  CR16  0  -0.269   2.0012  -1.9401  -0.0291
 ZCW  C4    C  CR16  0  -0.285   3.0344  -1.0328   0.2615
 ZCW  C5    C  CR16  0  -0.306   2.7981   0.3271   0.3265
 ZCW  C6    C  CR56  0   0.353   1.4952   0.7661   0.0940
 ZCW  N1    N  NR15  0  -0.687   0.9726   2.0252   0.0850
 ZCW  C7    C  CR15  0  -0.081  -0.3627   1.9581  -0.2007
 ZCW  C8    C  CR5   0  -0.011  -0.7434   0.6586  -0.3833
 ZCW  C9    C  CH2   0  -0.558  -2.1177   0.1527  -0.6756
 ZCW  C10   C  CH2   0  -0.135  -2.7705  -0.4496   0.5606
 ZCW  O1    O  OH1   0  -0.673  -4.0526  -0.9246   0.2105
 ZCW  H21   H  HCR6  0   0.240  -0.0775  -2.2100  -0.4791
 ZCW  H31   H  HCR6  0   0.244   2.2227  -2.9989  -0.0721
 ZCW  H41   H  HCR6  0   0.248   4.0347  -1.4065   0.4394
 ZCW  H51   H  HCR6  0   0.258   3.5963   1.0245   0.5484
 ZCW  H11N  H  HNR5  0   0.407   1.4833   2.8747   0.2570
 ZCW  H71   H  HCR5  0   0.280  -0.9568   2.8571  -0.2574
 ZCW  H91   H  HCH2  0   0.243  -2.7412   0.9684  -1.0508
 ZCW  H92   H  HCH2  0   0.234  -2.0783  -0.6055  -1.4643
 ZCW  H101  H  HCH2  0   0.192  -2.1364  -1.2570   0.9504
 ZCW  H102  H  HCH2  0   0.194  -2.8231   0.3175   1.3435
 ZCW  H1O   H  HOH1  0   0.453  -4.4739  -1.2648   1.0049

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
 ZCW  C1   C2    aromatic  1.400  0.020  1.400
 ZCW  C1   C6    aromatic  1.413  0.020  1.413
 ZCW  C1   C8    aromatic  1.434  0.020  1.434
 ZCW  C2   C3    aromatic  1.381  0.020  1.381
 ZCW  C3   C4    aromatic  1.405  0.020  1.405
 ZCW  C4   C5    aromatic  1.382  0.020  1.382
 ZCW  C5   C6    aromatic  1.394  0.020  1.394
 ZCW  C6   N1    aromatic  1.363  0.020  1.363
 ZCW  N1   C7    aromatic  1.367  0.020  1.367
 ZCW  C7   C8    aromatic  1.366  0.020  1.366
 ZCW  C8   C9    single    1.493  0.020  1.493
 ZCW  C9   C10   single    1.522  0.020  1.522
 ZCW  C10  O1    single    1.411  0.020  1.411
 ZCW  C2   H21   single    0.930  0.020  1.080
 ZCW  C3   H31   single    0.930  0.020  1.080
 ZCW  C4   H41   single    0.930  0.020  1.080
 ZCW  C5   H51   single    0.930  0.020  1.080
 ZCW  N1   H11N  single    0.860  0.020  1.020
 ZCW  C7   H71   single    0.930  0.020  1.080
 ZCW  C9   H91   single    0.970  0.020  1.090
 ZCW  C9   H92   single    0.970  0.020  1.090
 ZCW  C10  H101  single    0.970  0.020  1.090
 ZCW  C10  H102  single    0.970  0.020  1.090
 ZCW  O1   H1O   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
 ZCW  C8    C1   C6    107.18  3.000
 ZCW  C8    C1   C2    133.80  3.000
 ZCW  C6    C1   C2    119.02  3.000
 ZCW  H21   C2   C3    120.37  3.000
 ZCW  H21   C2   C1    120.60  3.000
 ZCW  C3    C2   C1    119.03  3.000
 ZCW  H31   C3   C4    119.29  3.000
 ZCW  H31   C3   C2    119.70  3.000
 ZCW  C4    C3   C2    121.01  3.000
 ZCW  H41   C4   C5    119.34  3.000
 ZCW  H41   C4   C3    119.36  3.000
 ZCW  C5    C4   C3    121.29  3.000
 ZCW  H51   C5   C6    121.34  3.000
 ZCW  H51   C5   C4    121.16  3.000
 ZCW  C6    C5   C4    117.50  3.000
 ZCW  N1    C6   C5    130.54  3.000
 ZCW  N1    C6   C1    107.30  3.000
 ZCW  C5    C6   C1    122.16  3.000
 ZCW  H11N  N1   C7    124.96  3.000
 ZCW  H11N  N1   C6    125.75  3.000
 ZCW  C7    N1   C6    109.29  3.000
 ZCW  H71   C7   C8    129.19  3.000
 ZCW  H71   C7   N1    120.52  3.000
 ZCW  C8    C7   N1    110.29  3.000
 ZCW  C9    C8   C7    127.21  3.000
 ZCW  C9    C8   C1    126.82  3.000
 ZCW  C7    C8   C1    105.94  3.000
 ZCW  H92   C9   H91   106.86  3.000
 ZCW  H92   C9   C10   109.05  3.000
 ZCW  H91   C9   C10   109.23  3.000
 ZCW  H92   C9   C8    110.03  3.000
 ZCW  H91   C9   C8    109.84  3.000
 ZCW  C10   C9   C8    111.70  3.000
 ZCW  H102  C10  H101  106.76  3.000
 ZCW  H102  C10  O1    111.64  3.000
 ZCW  H101  C10  O1    111.42  3.000
 ZCW  H102  C10  C9    108.86  3.000
 ZCW  H101  C10  C9    109.36  3.000
 ZCW  O1    C10  C9    108.74  3.000
 ZCW  H1O   O1   C10   108.19  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
 ZCW  CONST_01  C4    C3   C2  C1     0.00   0.0  0
 ZCW  CONST_02  C4    C5   C6  C1     0.00   0.0  0
 ZCW  CONST_03  C7    N1   C6  C1     0.00   0.0  0
 ZCW  CONST_04  N1    C7   C8  C1     0.00   0.0  0
 ZCW  CONST_05  C5    C6   C1  C2     0.00   0.0  0
 ZCW  CONST_06  N1    C6   C1  C2   180.00   0.0  0
 ZCW  CONST_07  C7    C8   C1  C2   180.00   0.0  0
 ZCW  CONST_08  C5    C4   C3  C2     0.00   0.0  0
 ZCW  CONST_09  C6    C1   C2  C3     0.00   0.0  0
 ZCW  CONST_10  C8    C1   C2  C3   180.00   0.0  0
 ZCW  CONST_11  C6    C5   C4  C3     0.00   0.0  0
 ZCW  CONST_12  N1    C6   C5  C4   180.00   0.0  0
 ZCW  CONST_13  C8    C1   C6  C5   180.00   0.0  0
 ZCW  CONST_14  C7    N1   C6  C5   180.00   0.0  0
 ZCW  CONST_15  C7    C8   C1  C6     0.00   0.0  0
 ZCW  CONST_16  C8    C7   N1  C6     0.00   0.0  0
 ZCW  CONST_17  C8    C1   C6  N1     0.00   0.0  0
 ZCW  CONST_18  C9    C8   C1  C2     0.00   0.0  0
 ZCW  CONST_19  C9    C8   C1  C6   180.00   0.0  0
 ZCW  CONST_20  C9    C8   C7  N1   180.00   0.0  0
 ZCW  CONST_21  H31   C3   C2  C1   180.00   0.0  0
 ZCW  CONST_22  H51   C5   C6  C1   180.00   0.0  0
 ZCW  CONST_23  H11N  N1   C6  C1   180.00   0.0  0
 ZCW  CONST_24  H71   C7   C8  C1   180.00   0.0  0
 ZCW  CONST_25  H41   C4   C3  C2   180.00   0.0  0
 ZCW  CONST_26  H21   C2   C3  C4   180.00   0.0  0
 ZCW  Var_01    C10   C9   C8  C1    75.20  30.0  2
 ZCW  Var_02    O1    C10  C9  C8  -179.10  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
 ZCW  plan-1  C1    0.020
 ZCW  plan-1  C2    0.020
 ZCW  plan-1  C3    0.020
 ZCW  plan-1  C4    0.020
 ZCW  plan-1  C5    0.020
 ZCW  plan-1  C6    0.020
 ZCW  plan-1  N1    0.020
 ZCW  plan-1  C7    0.020
 ZCW  plan-1  C8    0.020
 ZCW  plan-1  C9    0.020
 ZCW  plan-1  H21   0.020
 ZCW  plan-1  H31   0.020
 ZCW  plan-1  H41   0.020
 ZCW  plan-1  H51   0.020
 ZCW  plan-1  H11N  0.020
 ZCW  plan-1  H71   0.020

