# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 01:16:33 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-(9H-carbazol-9-yl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCn1c2ccccc2c3ccccc13
#
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
 CRZ  CRZ  '4-(9H-carbazol-9-yl)butanoic acid'  ligand  33  19  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CRZ
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
 CRZ  O19  O  OC    -1  -0.631  -0.0771  -0.1662   5.7686
 CRZ  C1   C  C      0   0.416   0.0004   0.3205   4.6212
 CRZ  O18  O  O      0  -0.606   0.0906   1.5299   4.3349
 CRZ  C2   C  CH2    0  -0.591  -0.0102  -0.6934   3.4625
 CRZ  C3   C  CH2    0  -0.423  -0.0050  -0.0963   2.0656
 CRZ  C4   C  CH2    0  -0.318  -0.0094  -1.1857   1.0011
 CRZ  N5   N  NR5    0  -0.629  -0.0070  -0.6727  -0.3501
 CRZ  C6   C  CR56   0   0.352  -1.1221  -0.3531  -1.0857
 CRZ  C17  C  CR16   0  -0.322  -2.4682  -0.4838  -0.7514
 CRZ  C7   C  CR56   0   0.060  -0.7230   0.1641  -2.3356
 CRZ  C14  C  CR16   0  -0.370  -1.6846   0.5449  -3.2683
 CRZ  C15  C  CR16   0  -0.273  -3.0236   0.4105  -2.9433
 CRZ  C16  C  CR16   0  -0.271  -3.4050  -0.0979  -1.6955
 CRZ  C8   C  CR56   0   0.060   0.7163   0.1657  -2.3323
 CRZ  C9   C  CR56   0   0.352   1.1108  -0.3504  -1.0804
 CRZ  C10  C  CR16   0  -0.322   2.4555  -0.4781  -0.7398
 CRZ  C13  C  CR16   0  -0.370   1.6814   0.5480  -3.2606
 CRZ  C12  C  CR16   0  -0.273   3.0192   0.4163  -2.9295
 CRZ  C11  C  CR16   0  -0.271   3.3959  -0.0907  -1.6797
 CRZ  H21  H  HCH2   0   0.223  -0.8821  -1.3465   3.5831
 CRZ  H22  H  HCH2   0   0.226   0.8555  -1.3558   3.5830
 CRZ  H31  H  HCH2   0   0.222   0.8729   0.5401   1.9308
 CRZ  H32  H  HCH2   0   0.222  -0.8768   0.5484   1.9275
 CRZ  H41  H  HCH2   0   0.256  -0.8829  -1.8306   1.1170
 CRZ  H42  H  HCH2   0   0.256   0.8582  -1.8385   1.1179
 CRZ  H17  H  HCR6   0   0.263  -2.7834  -0.8694   0.2095
 CRZ  H14  H  HCR6   0   0.246  -1.3895   0.9406  -4.2324
 CRZ  H15  H  HCR6   0   0.250  -3.7842   0.7011  -3.6560
 CRZ  H16  H  HCR6   0   0.255  -4.4572  -0.1899  -1.4590
 CRZ  H10  H  HCR6   0   0.263   2.7670  -0.8621   0.2230
 CRZ  H13  H  HCR6   0   0.246   1.3899   0.9427  -4.2263
 CRZ  H12  H  HCR6   0   0.250   3.7824   0.7080  -3.6390
 CRZ  H11  H  HCR6   0   0.255   4.4472  -0.1805  -1.4384

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
 CRZ  O19  C1   deloc     1.249  0.020  1.249
 CRZ  C1   O18  deloc     1.246  0.020  1.246
 CRZ  C1   C2   single    1.540  0.020  1.540
 CRZ  C2   C3   single    1.519  0.020  1.519
 CRZ  C2   H21  single    0.970  0.020  1.090
 CRZ  C2   H22  single    0.970  0.020  1.090
 CRZ  C3   C4   single    1.523  0.020  1.523
 CRZ  C3   H31  single    0.970  0.020  1.090
 CRZ  C3   H32  single    0.970  0.020  1.090
 CRZ  C4   N5   single    1.445  0.020  1.445
 CRZ  C4   H41  single    0.970  0.020  1.090
 CRZ  C4   H42  single    0.970  0.020  1.090
 CRZ  N5   C6   aromatic  1.374  0.020  1.374
 CRZ  N5   C9   aromatic  1.374  0.020  1.374
 CRZ  C6   C17  aromatic  1.393  0.020  1.393
 CRZ  C6   C7   aromatic  1.410  0.020  1.410
 CRZ  C17  C16  aromatic  1.385  0.020  1.385
 CRZ  C17  H17  single    0.930  0.020  1.080
 CRZ  C7   C14  aromatic  1.393  0.020  1.393
 CRZ  C7   C8   aromatic  1.439  0.020  1.439
 CRZ  C14  C15  aromatic  1.384  0.020  1.384
 CRZ  C14  H14  single    0.930  0.020  1.080
 CRZ  C15  C16  aromatic  1.400  0.020  1.400
 CRZ  C15  H15  single    0.930  0.020  1.080
 CRZ  C16  H16  single    0.930  0.020  1.080
 CRZ  C8   C9   aromatic  1.410  0.020  1.410
 CRZ  C8   C13  aromatic  1.393  0.020  1.393
 CRZ  C9   C10  aromatic  1.393  0.020  1.393
 CRZ  C10  C11  aromatic  1.385  0.020  1.385
 CRZ  C10  H10  single    0.930  0.020  1.080
 CRZ  C13  C12  aromatic  1.384  0.020  1.384
 CRZ  C13  H13  single    0.930  0.020  1.080
 CRZ  C12  C11  aromatic  1.400  0.020  1.400
 CRZ  C12  H12  single    0.930  0.020  1.080
 CRZ  C11  H11  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
 CRZ  C2   C1   O18  117.82  3.000
 CRZ  C2   C1   O19  115.74  3.000
 CRZ  O18  C1   O19  126.43  3.000
 CRZ  H22  C2   H21  104.83  3.000
 CRZ  H22  C2   C3   109.62  3.000
 CRZ  H21  C2   C3   109.76  3.000
 CRZ  H22  C2   C1   108.04  3.000
 CRZ  H21  C2   C1   108.37  3.000
 CRZ  C3   C2   C1   115.66  3.000
 CRZ  H32  C3   H31  106.36  3.000
 CRZ  H32  C3   C4   109.35  3.000
 CRZ  H31  C3   C4   109.43  3.000
 CRZ  H32  C3   C2   110.20  3.000
 CRZ  H31  C3   C2   110.19  3.000
 CRZ  C4   C3   C2   111.19  3.000
 CRZ  H42  C4   H41  105.74  3.000
 CRZ  H42  C4   N5   108.11  3.000
 CRZ  H41  C4   N5   108.07  3.000
 CRZ  H42  C4   C3   110.52  3.000
 CRZ  H41  C4   C3   110.52  3.000
 CRZ  N5   C4   C3   113.54  3.000
 CRZ  C9   N5   C6   108.74  3.000
 CRZ  C9   N5   C4   125.57  3.000
 CRZ  C6   N5   C4   125.58  3.000
 CRZ  C7   C6   C17  121.37  3.000
 CRZ  C7   C6   N5   109.28  3.000
 CRZ  C17  C6   N5   129.35  3.000
 CRZ  H17  C17  C16  120.51  3.000
 CRZ  H17  C17  C6   121.86  3.000
 CRZ  C16  C17  C6   117.64  3.000
 CRZ  C8   C7   C14  133.77  3.000
 CRZ  C8   C7   C6   106.34  3.000
 CRZ  C14  C7   C6   119.89  3.000
 CRZ  H14  C14  C15  120.53  3.000
 CRZ  H14  C14  C7   120.52  3.000
 CRZ  C15  C14  C7   118.95  3.000
 CRZ  H15  C15  C16  119.54  3.000
 CRZ  H15  C15  C14  119.94  3.000
 CRZ  C16  C15  C14  120.52  3.000
 CRZ  H16  C16  C15  119.36  3.000
 CRZ  H16  C16  C17  119.01  3.000
 CRZ  C15  C16  C17  121.63  3.000
 CRZ  C13  C8   C9   119.89  3.000
 CRZ  C13  C8   C7   133.77  3.000
 CRZ  C9   C8   C7   106.34  3.000
 CRZ  C10  C9   C8   121.37  3.000
 CRZ  C10  C9   N5   129.35  3.000
 CRZ  C8   C9   N5   109.28  3.000
 CRZ  H10  C10  C11  120.51  3.000
 CRZ  H10  C10  C9   121.86  3.000
 CRZ  C11  C10  C9   117.64  3.000
 CRZ  H13  C13  C12  120.53  3.000
 CRZ  H13  C13  C8   120.52  3.000
 CRZ  C12  C13  C8   118.96  3.000
 CRZ  H12  C12  C11  119.54  3.000
 CRZ  H12  C12  C13  119.94  3.000
 CRZ  C11  C12  C13  120.52  3.000
 CRZ  H11  C11  C12  119.36  3.000
 CRZ  H11  C11  C10  119.01  3.000
 CRZ  C12  C11  C10  121.63  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
 CRZ  CONST_01  C16  C17  C6   N5   180.00   0.0  0
 CRZ  CONST_02  C14  C7   C6   N5   180.00   0.0  0
 CRZ  CONST_03  C8   C7   C6   N5     0.00   0.0  0
 CRZ  CONST_04  C7   C8   C9   N5     0.00   0.0  0
 CRZ  CONST_05  C13  C8   C9   N5   180.00   0.0  0
 CRZ  CONST_06  C11  C10  C9   N5   180.00   0.0  0
 CRZ  CONST_07  C8   C9   N5   C6     0.00   0.0  0
 CRZ  CONST_08  C10  C9   N5   C6   180.00   0.0  0
 CRZ  CONST_09  C15  C16  C17  C6     0.00   0.0  0
 CRZ  CONST_10  C15  C14  C7   C6     0.00   0.0  0
 CRZ  CONST_11  C9   C8   C7   C6     0.00   0.0  0
 CRZ  CONST_12  C13  C8   C7   C6   180.00   0.0  0
 CRZ  CONST_13  C9   N5   C6   C17  180.00   0.0  0
 CRZ  CONST_14  C14  C7   C6   C17    0.00   0.0  0
 CRZ  CONST_15  C8   C7   C6   C17  180.00   0.0  0
 CRZ  CONST_16  C14  C15  C16  C17    0.00   0.0  0
 CRZ  CONST_17  C9   N5   C6   C7     0.00   0.0  0
 CRZ  CONST_18  C16  C17  C6   C7     0.00   0.0  0
 CRZ  CONST_19  C16  C15  C14  C7     0.00   0.0  0
 CRZ  CONST_20  C10  C9   C8   C7   180.00   0.0  0
 CRZ  CONST_21  C12  C13  C8   C7   180.00   0.0  0
 CRZ  CONST_22  C9   C8   C7   C14  180.00   0.0  0
 CRZ  CONST_23  C13  C8   C7   C14    0.00   0.0  0
 CRZ  CONST_24  C8   C7   C14  C15  180.00   0.0  0
 CRZ  CONST_25  C11  C10  C9   C8     0.00   0.0  0
 CRZ  CONST_26  C11  C12  C13  C8     0.00   0.0  0
 CRZ  CONST_27  C12  C13  C8   C9     0.00   0.0  0
 CRZ  CONST_28  C12  C11  C10  C9     0.00   0.0  0
 CRZ  CONST_29  C13  C8   C9   C10    0.00   0.0  0
 CRZ  CONST_30  C13  C12  C11  C10    0.00   0.0  0
 CRZ  CONST_31  C17  C6   N5   C4     0.00   0.0  0
 CRZ  CONST_32  C7   C6   N5   C4   180.00   0.0  0
 CRZ  CONST_33  C8   C9   N5   C4   180.00   0.0  0
 CRZ  CONST_34  C10  C9   N5   C4     0.00   0.0  0
 CRZ  CONST_35  H17  C17  C6   N5     0.00   0.0  0
 CRZ  CONST_36  H10  C10  C9   N5     0.00   0.0  0
 CRZ  CONST_37  H16  C16  C17  C6   180.00   0.0  0
 CRZ  CONST_38  H14  C14  C7   C6   180.00   0.0  0
 CRZ  CONST_39  H15  C15  C16  C17  180.00   0.0  0
 CRZ  CONST_40  H13  C13  C8   C7     0.00   0.0  0
 CRZ  CONST_41  H12  C12  C13  C8   180.00   0.0  0
 CRZ  CONST_42  H11  C11  C10  C9   180.00   0.0  0
 CRZ  Var_01    C6   N5   C4   C3   -88.29  30.0  2
 CRZ  Var_02    N5   C4   C3   C2   179.90  30.0  3
 CRZ  Var_03    C3   C2   C1   O19  176.27  30.0  3
 CRZ  Var_04    C4   C3   C2   C1   179.72  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
 CRZ  plan-1  C4   0.020
 CRZ  plan-1  N5   0.020
 CRZ  plan-1  C6   0.020
 CRZ  plan-1  C17  0.020
 CRZ  plan-1  C7   0.020
 CRZ  plan-1  C14  0.020
 CRZ  plan-1  C15  0.020
 CRZ  plan-1  C16  0.020
 CRZ  plan-1  C8   0.020
 CRZ  plan-1  C9   0.020
 CRZ  plan-1  C10  0.020
 CRZ  plan-1  C13  0.020
 CRZ  plan-1  C12  0.020
 CRZ  plan-1  C11  0.020
 CRZ  plan-1  H17  0.020
 CRZ  plan-1  H14  0.020
 CRZ  plan-1  H15  0.020
 CRZ  plan-1  H16  0.020
 CRZ  plan-1  H10  0.020
 CRZ  plan-1  H13  0.020
 CRZ  plan-1  H12  0.020
 CRZ  plan-1  H11  0.020
 CRZ  plan-2  O19  0.020
 CRZ  plan-2  C1   0.020
 CRZ  plan-2  O18  0.020
 CRZ  plan-2  C2   0.020

