# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 13:12:13 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
#
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
 KXZ  KXZ  '3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid'  ligand  45  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KXZ
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
 KXZ  CL   CL  CL     0  -0.132  -3.5228   0.4528   2.1620
 KXZ  C11  C   CR6    0  -0.106  -3.2818   0.1481   0.4685
 KXZ  C10  C   CR6    0   0.141  -4.3511   0.2406  -0.4213
 KXZ  C13  C   CR6    0   0.064  -5.7373   0.5524  -0.0110
 KXZ  C18  C   CR16   0  -0.295  -6.4033   1.6325  -0.5881
 KXZ  C17  C   CR16   0  -0.242  -7.7184   1.9179  -0.2464
 KXZ  C16  C   CR16   0  -0.263  -8.3861   1.1231   0.6748
 KXZ  C15  C   CR16   0  -0.244  -7.7325   0.0399   1.2496
 KXZ  C14  C   CR16   0  -0.285  -6.4179  -0.2433   0.9105
 KXZ  C9   C   CR16   0  -0.299  -4.0603   0.0409  -1.7713
 KXZ  C8   C   CR16   0  -0.280  -2.7784  -0.2467  -2.2072
 KXZ  C12  C   CR16   0  -0.239  -1.9937  -0.1433   0.0466
 KXZ  C7   C   CR6    0   0.050  -1.7276  -0.3522  -1.3016
 KXZ  C6   C   CH2    0  -0.296  -0.3443  -0.7166  -1.7728
 KXZ  N1   N   NH1    0  -0.603   0.6894  -0.1731  -0.9211
 KXZ  C5   C   CH2    0  -0.250   2.0226  -0.5889  -1.3122
 KXZ  C4   C   CH2    0  -0.465   3.0711   0.0095  -0.3888
 KXZ  C3   C   CH2    0  -0.263   4.4815  -0.3965  -0.7965
 KXZ  N    N   NH1    0  -0.626   5.4791   0.1706   0.0793
 KXZ  C2   C   C      0   0.534   6.4041  -0.5340   0.7546
 KXZ  O2   O   O      0  -0.520   6.4907  -1.7560   0.6920
 KXZ  C1   C   CH2    0  -0.718   7.3452   0.2785   1.6014
 KXZ  C    C   C      0   0.425   8.7280   0.4357   0.9185
 KXZ  O1   O   O      0  -0.599   8.7440   0.3451  -0.3224
 KXZ  O    O   OC    -1  -0.610   9.6881   0.6690   1.6735
 KXZ  H1   H   HCR6   0   0.255  -5.8844   2.2631  -1.2997
 KXZ  H2   H   HCR6   0   0.258  -8.2192   2.7635  -0.6996
 KXZ  H3   H   HCR6   0   0.258  -9.4115   1.3429   0.9421
 KXZ  H4   H   HCR6   0   0.258  -8.2505  -0.5907   1.9605
 KXZ  H5   H   HCR6   0   0.254  -5.9245  -1.0995   1.3518
 KXZ  H6   H   HCR6   0   0.261  -4.8656   0.1040  -2.4922
 KXZ  H7   H   HCR6   0   0.255  -2.5971  -0.3935  -3.2650
 KXZ  H8   H   HCR6   0   0.270  -1.1880  -0.1947   0.7664
 KXZ  H9   H   HCH2   0   0.248  -0.2520  -1.8084  -1.7595
 KXZ  H10  H   HCH2   0   0.218  -0.2369  -0.4243  -2.8287
 KXZ  H11  H   HNH1   0   0.344   0.6364   0.8393  -0.9407
 KXZ  H13  H   HCH2   0   0.222   2.0689  -1.6813  -1.2538
 KXZ  H14  H   HCH2   0   0.193   2.2563  -0.3270  -2.3565
 KXZ  H15  H   HCH2   0   0.225   2.9851   1.1016  -0.3992
 KXZ  H16  H   HCH2   0   0.231   2.8823  -0.3149   0.6375
 KXZ  H17  H   HCH2   0   0.241   4.5812  -1.4807  -0.7644
 KXZ  H18  H   HCH2   0   0.232   4.6763  -0.0893  -1.8287
 KXZ  H19  H   HNH1   0   0.392   5.4924   1.1735   0.1679
 KXZ  H20  H   HCH2   0   0.253   6.9475   1.2792   1.7979
 KXZ  H21  H   HCH2   0   0.251   7.4604  -0.2091   2.5710

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
 KXZ  C15  C14  aromatic  1.387  0.020  1.387
 KXZ  C15  C16  aromatic  1.390  0.020  1.390
 KXZ  C14  C13  aromatic  1.395  0.020  1.395
 KXZ  C16  C17  aromatic  1.388  0.020  1.388
 KXZ  C13  C10  single    1.479  0.020  1.479
 KXZ  C13  C18  aromatic  1.394  0.020  1.394
 KXZ  C17  C18  aromatic  1.388  0.020  1.388
 KXZ  C9   C10  aromatic  1.395  0.020  1.395
 KXZ  C9   C8   aromatic  1.384  0.020  1.384
 KXZ  C10  C11  aromatic  1.394  0.020  1.394
 KXZ  C8   C7   aromatic  1.391  0.020  1.391
 KXZ  C1   C    single    1.550  0.020  1.550
 KXZ  C1   C2   single    1.504  0.020  1.504
 KXZ  O2   C2   double    1.227  0.020  1.227
 KXZ  C11  CL   single    1.738  0.020  1.738
 KXZ  C11  C12  aromatic  1.386  0.020  1.386
 KXZ  C7   C12  aromatic  1.390  0.020  1.390
 KXZ  C7   C6   single    1.506  0.020  1.506
 KXZ  C    O1   deloc     1.244  0.020  1.244
 KXZ  C    O    deloc     1.243  0.020  1.243
 KXZ  C2   N    single    1.345  0.020  1.345
 KXZ  N1   C6   single    1.445  0.020  1.445
 KXZ  N1   C5   single    1.450  0.020  1.450
 KXZ  N    C3   single    1.443  0.020  1.443
 KXZ  C5   C4   single    1.520  0.020  1.520
 KXZ  C4   C3   single    1.523  0.020  1.523
 KXZ  C18  H1   single    0.930  0.020  1.080
 KXZ  C17  H2   single    0.930  0.020  1.080
 KXZ  C16  H3   single    0.930  0.020  1.080
 KXZ  C15  H4   single    0.930  0.020  1.080
 KXZ  C14  H5   single    0.930  0.020  1.080
 KXZ  C9   H6   single    0.930  0.020  1.080
 KXZ  C8   H7   single    0.930  0.020  1.080
 KXZ  C12  H8   single    0.930  0.020  1.080
 KXZ  C6   H9   single    0.970  0.020  1.090
 KXZ  C6   H10  single    0.970  0.020  1.090
 KXZ  N1   H11  single    0.890  0.020  1.040
 KXZ  C5   H13  single    0.970  0.020  1.090
 KXZ  C5   H14  single    0.970  0.020  1.090
 KXZ  C4   H15  single    0.970  0.020  1.090
 KXZ  C4   H16  single    0.970  0.020  1.090
 KXZ  C3   H17  single    0.970  0.020  1.090
 KXZ  C3   H18  single    0.970  0.020  1.090
 KXZ  N    H19  single    0.860  0.020  1.020
 KXZ  C1   H20  single    0.970  0.020  1.090
 KXZ  C1   H21  single    0.970  0.020  1.090

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
 KXZ  C12  C11  C10  122.17  3.000
 KXZ  C12  C11  CL   117.54  3.000
 KXZ  C10  C11  CL   120.27  3.000
 KXZ  C9   C10  C13  119.60  3.000
 KXZ  C9   C10  C11  116.62  3.000
 KXZ  C13  C10  C11  123.77  3.000
 KXZ  C14  C13  C18  118.84  3.000
 KXZ  C18  C13  C10  119.75  3.000
 KXZ  C14  C13  C10  121.36  3.000
 KXZ  H1   C18  C17  119.72  3.000
 KXZ  H1   C18  C13  119.62  3.000
 KXZ  C17  C18  C13  120.66  3.000
 KXZ  H2   C17  C16  120.18  3.000
 KXZ  H2   C17  C18  119.73  3.000
 KXZ  C16  C17  C18  120.09  3.000
 KXZ  H3   C16  C15  120.12  3.000
 KXZ  H3   C16  C17  120.23  3.000
 KXZ  C15  C16  C17  119.65  3.000
 KXZ  H4   C15  C14  119.69  3.000
 KXZ  H4   C15  C16  120.05  3.000
 KXZ  C14  C15  C16  120.26  3.000
 KXZ  H5   C14  C15  119.60  3.000
 KXZ  H5   C14  C13  119.88  3.000
 KXZ  C15  C14  C13  120.50  3.000
 KXZ  H6   C9   C8   119.42  3.000
 KXZ  H6   C9   C10  118.74  3.000
 KXZ  C8   C9   C10  121.83  3.000
 KXZ  H7   C8   C7   119.93  3.000
 KXZ  H7   C8   C9   119.38  3.000
 KXZ  C7   C8   C9   120.68  3.000
 KXZ  H8   C12  C7   119.71  3.000
 KXZ  H8   C12  C11  119.97  3.000
 KXZ  C7   C12  C11  120.31  3.000
 KXZ  C6   C7   C12  121.04  3.000
 KXZ  C6   C7   C8   120.56  3.000
 KXZ  C12  C7   C8   118.38  3.000
 KXZ  H10  C6   H9   105.54  3.000
 KXZ  H10  C6   N1   113.30  3.000
 KXZ  H9   C6   N1   107.90  3.000
 KXZ  H10  C6   C7   109.00  3.000
 KXZ  H9   C6   C7   108.34  3.000
 KXZ  N1   C6   C7   112.43  3.000
 KXZ  H11  N1   C5   109.22  3.000
 KXZ  H11  N1   C6   109.07  3.000
 KXZ  C5   N1   C6   113.00  3.000
 KXZ  H14  C5   H13  106.19  3.000
 KXZ  H14  C5   C4   109.63  3.000
 KXZ  H13  C5   C4   109.34  3.000
 KXZ  H14  C5   N1   112.49  3.000
 KXZ  H13  C5   N1   108.09  3.000
 KXZ  C4   C5   N1   110.94  3.000
 KXZ  H16  C4   H15  106.94  3.000
 KXZ  H16  C4   C3   109.40  3.000
 KXZ  H15  C4   C3   109.63  3.000
 KXZ  H16  C4   C5   109.54  3.000
 KXZ  H15  C4   C5   109.42  3.000
 KXZ  C3   C4   C5   111.79  3.000
 KXZ  H18  C3   H17  106.91  3.000
 KXZ  H18  C3   N    109.81  3.000
 KXZ  H17  C3   N    108.06  3.000
 KXZ  H18  C3   C4   110.02  3.000
 KXZ  H17  C3   C4   110.01  3.000
 KXZ  N    C3   C4   111.89  3.000
 KXZ  H19  N    C2   117.95  3.000
 KXZ  H19  N    C3   116.99  3.000
 KXZ  C2   N    C3   125.04  3.000
 KXZ  C1   C2   O2   121.51  3.000
 KXZ  O2   C2   N    123.02  3.000
 KXZ  C1   C2   N    115.47  3.000
 KXZ  H21  C1   H20  106.70  3.000
 KXZ  H21  C1   C    110.03  3.000
 KXZ  H20  C1   C    108.09  3.000
 KXZ  H21  C1   C2   108.96  3.000
 KXZ  H20  C1   C2   111.56  3.000
 KXZ  C    C1   C2   111.40  3.000
 KXZ  O    C    O1   127.54  3.000
 KXZ  O    C    C1   116.12  3.000
 KXZ  O1   C    C1   116.32  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
 KXZ  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 KXZ  CONST_04  C8   C7   C12  C11     0.00   0.0  0
 KXZ  CONST_05  C15  C14  C13  C10   180.00   0.0  0
 KXZ  CONST_06  C17  C18  C13  C10   180.00   0.0  0
 KXZ  CONST_07  C7   C8   C9   C10     0.00   0.0  0
 KXZ  CONST_08  C7   C12  C11  C10     0.00   0.0  0
 KXZ  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 KXZ  CONST_10  C8   C9   C10  C13   180.00   0.0  0
 KXZ  CONST_11  C12  C11  C10  C13   180.00   0.0  0
 KXZ  CONST_12  C16  C17  C18  C13     0.00   0.0  0
 KXZ  CONST_13  C15  C14  C13  C18     0.00   0.0  0
 KXZ  CONST_15  C15  C16  C17  C18     0.00   0.0  0
 KXZ  CONST_16  C14  C15  C16  C17     0.00   0.0  0
 KXZ  CONST_17  C14  C13  C18  C17     0.00   0.0  0
 KXZ  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 KXZ  CONST_20  C12  C7   C8   C9      0.00   0.0  0
 KXZ  CONST_21  C13  C10  C11  CL      0.00   0.0  0
 KXZ  CONST_22  C9   C10  C11  CL    180.00   0.0  0
 KXZ  CONST_23  C7   C12  C11  CL    180.00   0.0  0
 KXZ  CONST_24  C6   C7   C12  C11   180.00   0.0  0
 KXZ  CONST_25  C6   C7   C8   C9    180.00   0.0  0
 KXZ  CONST_26  H6   C9   C10  C11   180.00   0.0  0
 KXZ  CONST_27  H5   C14  C13  C10     0.00   0.0  0
 KXZ  CONST_28  H1   C18  C13  C10     0.00   0.0  0
 KXZ  CONST_29  H7   C8   C9   C10   180.00   0.0  0
 KXZ  CONST_30  H8   C12  C11  C10   180.00   0.0  0
 KXZ  CONST_31  H4   C15  C14  C13   180.00   0.0  0
 KXZ  CONST_32  H2   C17  C18  C13   180.00   0.0  0
 KXZ  CONST_33  H3   C16  C17  C18   180.00   0.0  0
 KXZ  CONST_34  C1   C2   N    C3    180.00   0.0  0
 KXZ  CONST_35  O2   C2   N    C3      0.00   0.0  0
 KXZ  CONST_36  H19  N    C2   O2    180.00   0.0  0
 KXZ  Var_01    N1   C6   C7   C8    151.76  30.0  2
 KXZ  Var_02    C5   N1   C6   C7    176.18  30.0  1
 KXZ  Var_03    C4   C5   N1   C6    179.92  30.0  3
 KXZ  Var_04    C3   C4   C5   N1   -179.05  30.0  3
 KXZ  Var_05    N    C3   C4   C5   -180.00  30.0  3
 KXZ  Var_06    C2   N    C3   C4    124.30  30.0  1
 KXZ  Var_07    C    C1   C2   N    -102.53  30.0  2
 KXZ  Var_08    O1   C    C1   C2     25.31  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
 KXZ  plan-1  C10  0.020
 KXZ  plan-1  C13  0.020
 KXZ  plan-1  C18  0.020
 KXZ  plan-1  C17  0.020
 KXZ  plan-1  C16  0.020
 KXZ  plan-1  C15  0.020
 KXZ  plan-1  C14  0.020
 KXZ  plan-1  H1   0.020
 KXZ  plan-1  H2   0.020
 KXZ  plan-1  H3   0.020
 KXZ  plan-1  H4   0.020
 KXZ  plan-1  H5   0.020
 KXZ  plan-2  CL   0.020
 KXZ  plan-2  C11  0.020
 KXZ  plan-2  C10  0.020
 KXZ  plan-2  C13  0.020
 KXZ  plan-2  C9   0.020
 KXZ  plan-2  C8   0.020
 KXZ  plan-2  C12  0.020
 KXZ  plan-2  C7   0.020
 KXZ  plan-2  C6   0.020
 KXZ  plan-2  H6   0.020
 KXZ  plan-2  H7   0.020
 KXZ  plan-2  H8   0.020
 KXZ  plan-3  C3   0.020
 KXZ  plan-3  N    0.020
 KXZ  plan-3  C2   0.020
 KXZ  plan-3  O2   0.020
 KXZ  plan-3  C1   0.020
 KXZ  plan-3  H19  0.020
 KXZ  plan-4  C1   0.020
 KXZ  plan-4  C    0.020
 KXZ  plan-4  O1   0.020
 KXZ  plan-4  O    0.020

