# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 22:18:54 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (3S)-5-(9H-fluoren-2-yl)-3-hydroxypentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](CCc1ccc2c(Cc3ccccc23)c1)CC(O)=O
#
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
 576  576  '(3S)-5-(9H-fluoren-2-yl)-3-hydroxypentanoic acid'  ligand  38  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_576
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
 576  O1    O  OH1    0  -0.674   4.3961   1.2281   0.8168
 576  C2    C  CH1    0   0.041   3.9012   0.0302   0.2410
 576  C17   C  CH2    0  -0.587   4.7370  -0.3868  -0.9595
 576  C18   C  C      0   0.409   6.2155  -0.6458  -0.6194
 576  O20   O  O      0  -0.617   6.4421  -1.3026   0.4175
 576  O19   O  OC    -1  -0.621   7.0689  -0.2110  -1.4191
 576  C3    C  CH2    0  -0.441   2.4215   0.1443  -0.1123
 576  C4    C  CH2    0  -0.500   1.5388   0.5428   1.0720
 576  C5    C  CR6    0   0.131   0.0807   0.5435   0.7070
 576  C6    C  CR16   0  -0.389  -0.7439  -0.5232   1.0652
 576  C7    C  CR56   0   0.064  -2.0749  -0.5232   0.6880
 576  C1    C  CH2    0  -0.526  -3.1414  -1.5475   0.9629
 576  C16   C  CR56   0   0.035  -4.3476  -0.9547   0.2873
 576  C15   C  CR16   0  -0.320  -5.6364  -1.4499   0.1996
 576  C14   C  CR16   0  -0.265  -6.5956  -0.7136  -0.4904
 576  C13   C  CR16   0  -0.257  -6.2647   0.5012  -1.0848
 576  C12   C  CR16   0  -0.350  -4.9720   1.0033  -0.9981
 576  C11   C  CR56   0   0.128  -4.0160   0.2689  -0.3084
 576  C8    C  CR56   0   0.097  -2.6024   0.5367  -0.0561
 576  C9    C  CR16   0  -0.331  -1.7936   1.6055  -0.4206
 576  C10   C  CR16   0  -0.308  -0.4610   1.5978  -0.0347
 576  H1    H  HOH1   0   0.436   4.3060   1.9288   0.1618
 576  H2    H  HCH1   0   0.211   4.0164  -0.7306   1.0184
 576  H171  H  HCH2   0   0.226   4.3181  -1.3119  -1.3732
 576  H172  H  HCH2   0   0.203   4.6502   0.3657  -1.7509
 576  H31C  H  HCH2   0   0.220   2.2911   0.8679  -0.9263
 576  H32C  H  HCH2   0   0.228   2.0838  -0.8198  -0.5043
 576  H41C  H  HCH2   0   0.235   1.7079  -0.1536   1.8981
 576  H42C  H  HCH2   0   0.239   1.8319   1.5326   1.4286
 576  H6    H  HCR6   0   0.241  -0.3353  -1.3480   1.6393
 576  H10   H  HCR6   0   0.245   0.1763   2.4291  -0.3145
 576  H11C  H  HCH2   0   0.276  -2.8837  -2.5286   0.5538
 576  H12C  H  HCH2   0   0.276  -3.3023  -1.6935   2.0350
 576  H15   H  HCR6   0   0.251  -5.9002  -2.3956   0.6573
 576  H14   H  HCR6   0   0.254  -7.6081  -1.0886  -0.5664
 576  H13   H  HCR6   0   0.255  -7.0219   1.0588  -1.6206
 576  H12   H  HCR6   0   0.245  -4.7215   1.9497  -1.4618
 576  H9    H  HCR6   0   0.242  -2.1886   2.4375  -0.9913

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
 576  O1   C2    single    1.418  0.020  1.418
 576  C2   C17   single    1.521  0.020  1.521
 576  C2   C3    single    1.526  0.020  1.526
 576  C17  C18   single    1.539  0.020  1.539
 576  C18  O20   deloc     1.248  0.020  1.248
 576  C18  O19   deloc     1.248  0.020  1.248
 576  C3   C4    single    1.530  0.020  1.530
 576  C4   C5    single    1.503  0.020  1.503
 576  C5   C6    aromatic  1.395  0.020  1.395
 576  C5   C10   aromatic  1.398  0.020  1.398
 576  C6   C7    aromatic  1.383  0.020  1.383
 576  C7   C1    single    1.504  0.020  1.504
 576  C7   C8    aromatic  1.398  0.020  1.398
 576  C1   C16   single    1.504  0.020  1.504
 576  C16  C15   aromatic  1.383  0.020  1.383
 576  C16  C11   aromatic  1.401  0.020  1.401
 576  C15  C14   aromatic  1.392  0.020  1.392
 576  C14  C13   aromatic  1.392  0.020  1.392
 576  C13  C12   aromatic  1.389  0.020  1.389
 576  C12  C11   aromatic  1.389  0.020  1.389
 576  C11  C8    aromatic  1.461  0.020  1.461
 576  C8   C9    aromatic  1.389  0.020  1.389
 576  C9   C10   aromatic  1.387  0.020  1.387
 576  O1   H1    single    0.850  0.020  0.980
 576  C2   H2    single    0.970  0.020  1.090
 576  C17  H171  single    0.970  0.020  1.090
 576  C17  H172  single    0.970  0.020  1.090
 576  C3   H31C  single    0.970  0.020  1.090
 576  C3   H32C  single    0.970  0.020  1.090
 576  C4   H41C  single    0.970  0.020  1.090
 576  C4   H42C  single    0.970  0.020  1.090
 576  C6   H6    single    0.930  0.020  1.080
 576  C10  H10   single    0.930  0.020  1.080
 576  C1   H11C  single    0.970  0.020  1.090
 576  C1   H12C  single    0.970  0.020  1.090
 576  C15  H15   single    0.930  0.020  1.080
 576  C14  H14   single    0.930  0.020  1.080
 576  C13  H13   single    0.930  0.020  1.080
 576  C12  H12   single    0.930  0.020  1.080
 576  C9   H9    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
 576  H1    O1   C2    107.80  3.000
 576  H2    C2   C3    108.59  3.000
 576  H2    C2   C17   108.20  3.000
 576  C3    C2   C17   111.76  3.000
 576  H2    C2   O1    105.20  3.000
 576  C3    C2   O1    111.68  3.000
 576  C17   C2   O1    111.11  3.000
 576  H172  C17  H171  106.06  3.000
 576  H172  C17  C18   110.57  3.000
 576  H171  C17  C18   107.96  3.000
 576  H172  C17  C2    109.78  3.000
 576  H171  C17  C2    108.61  3.000
 576  C18   C17  C2    113.55  3.000
 576  O19   C18  O20   126.28  3.000
 576  O19   C18  C17   117.18  3.000
 576  O20   C18  C17   116.52  3.000
 576  H32C  C3   H31C  106.19  3.000
 576  H32C  C3   C4    109.19  3.000
 576  H31C  C3   C4    109.51  3.000
 576  H32C  C3   C2    108.45  3.000
 576  H31C  C3   C2    109.66  3.000
 576  C4    C3   C2    113.56  3.000
 576  H42C  C4   H41C  106.79  3.000
 576  H42C  C4   C5    109.83  3.000
 576  H41C  C4   C5    109.50  3.000
 576  H42C  C4   C3    109.51  3.000
 576  H41C  C4   C3    109.25  3.000
 576  C5    C4   C3    111.83  3.000
 576  C10   C5   C6    118.93  3.000
 576  C10   C5   C4    120.33  3.000
 576  C6    C5   C4    120.71  3.000
 576  H6    C6   C7    120.45  3.000
 576  H6    C6   C5    119.64  3.000
 576  C7    C6   C5    119.91  3.000
 576  C8    C7   C1    110.24  3.000
 576  C8    C7   C6    120.53  3.000
 576  C1    C7   C6    129.23  3.000
 576  H12C  C1   H11C  106.35  3.000
 576  H12C  C1   C16   112.02  3.000
 576  H11C  C1   C16   111.99  3.000
 576  H12C  C1   C7    111.98  3.000
 576  H11C  C1   C7    112.05  3.000
 576  C16   C1   C7    102.60  3.000
 576  C11   C16  C15   120.41  3.000
 576  C11   C16  C1    110.21  3.000
 576  C15   C16  C1    129.38  3.000
 576  H15   C15  C14   120.22  3.000
 576  H15   C15  C16   120.84  3.000
 576  C14   C15  C16   118.94  3.000
 576  H14   C14  C13   119.65  3.000
 576  H14   C14  C15   119.74  3.000
 576  C13   C14  C15   120.62  3.000
 576  H13   C13  C12   119.71  3.000
 576  H13   C13  C14   119.64  3.000
 576  C12   C13  C14   120.65  3.000
 576  H12   C12  C11   121.02  3.000
 576  H12   C12  C13   120.27  3.000
 576  C11   C12  C13   118.71  3.000
 576  C8    C11  C12   130.92  3.000
 576  C8    C11  C16   108.41  3.000
 576  C12   C11  C16   120.67  3.000
 576  C9    C8   C11   131.24  3.000
 576  C9    C8   C7    120.22  3.000
 576  C11   C8   C7    108.54  3.000
 576  H9    C9   C10   120.06  3.000
 576  H9    C9   C8    121.12  3.000
 576  C10   C9   C8    118.82  3.000
 576  H10   C10  C9    119.24  3.000
 576  H10   C10  C5    119.17  3.000
 576  C9    C10  C5    121.59  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
 576  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 576  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 576  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 576  CONST_04  C11   C8   C7   C6    180.00   0.0  0
 576  CONST_05  C9    C8   C7   C6      0.00   0.0  0
 576  CONST_06  C10   C5   C6   C7      0.00   0.0  0
 576  CONST_07  C16   C11  C8   C7      0.00   0.0  0
 576  CONST_08  C12   C11  C8   C7    180.00   0.0  0
 576  CONST_09  C10   C9   C8   C7      0.00   0.0  0
 576  CONST_10  C13   C14  C15  C16     0.00   0.0  0
 576  CONST_11  C13   C12  C11  C16     0.00   0.0  0
 576  CONST_12  C9    C8   C11  C16   180.00   0.0  0
 576  CONST_13  C12   C11  C16  C15     0.00   0.0  0
 576  CONST_14  C8    C11  C16  C15   180.00   0.0  0
 576  CONST_15  C12   C13  C14  C15     0.00   0.0  0
 576  CONST_16  C11   C16  C15  C14     0.00   0.0  0
 576  CONST_17  C11   C12  C13  C14     0.00   0.0  0
 576  CONST_18  C8    C11  C12  C13   180.00   0.0  0
 576  CONST_19  C9    C8   C11  C12     0.00   0.0  0
 576  CONST_20  C10   C9   C8   C11   180.00   0.0  0
 576  CONST_21  C7    C6   C5   C4    180.00   0.0  0
 576  CONST_22  C9    C10  C5   C4    180.00   0.0  0
 576  CONST_23  H9    C9   C10  C5    180.00   0.0  0
 576  CONST_24  H10   C10  C5   C6    180.00   0.0  0
 576  CONST_25  H6    C6   C7   C1      0.00   0.0  0
 576  CONST_26  H15   C15  C16  C1      0.00   0.0  0
 576  CONST_27  H14   C14  C15  C16   180.00   0.0  0
 576  CONST_28  H12   C12  C11  C16   180.00   0.0  0
 576  CONST_29  H13   C13  C14  C15   180.00   0.0  0
 576  Var_01    H11C  C1   C7   C6    -59.71  30.0  1
 576  Var_02    C6    C5   C4   C3    100.89  30.0  2
 576  Var_03    C5    C4   C3   C2   -175.73  30.0  3
 576  Var_04    O20   C18  C17  C2     43.99  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
 576  chir_01  C2  O1  C17  C3  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
 576  plan-1  C17  0.020
 576  plan-1  C18  0.020
 576  plan-1  O20  0.020
 576  plan-1  O19  0.020
 576  plan-2  C4   0.020
 576  plan-2  C5   0.020
 576  plan-2  C6   0.020
 576  plan-2  C7   0.020
 576  plan-2  C1   0.020
 576  plan-2  C16  0.020
 576  plan-2  C15  0.020
 576  plan-2  C14  0.020
 576  plan-2  C13  0.020
 576  plan-2  C12  0.020
 576  plan-2  C11  0.020
 576  plan-2  C8   0.020
 576  plan-2  C9   0.020
 576  plan-2  C10  0.020
 576  plan-2  H6   0.020
 576  plan-2  H10  0.020
 576  plan-2  H15  0.020
 576  plan-2  H14  0.020
 576  plan-2  H13  0.020
 576  plan-2  H12  0.020
 576  plan-2  H9   0.020

