# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 21:15:15 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccnc(c1)c2cc(ccn2)C(=O)NCCc3ccccc3
#
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
 6E7  6E7  '4'-[(2-phenylethyl)carbamoyl][2,2'-bipyridine]-4-carboxylic acid'  ligand  42  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6E7
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
 6E7  C10  C  CR6    0   0.212   2.2215  -0.4393  -0.1018
 6E7  C13  C  CR16   0  -0.362  -0.0841  -1.8938  -0.1980
 6E7  C20  C  CH2    0  -0.546  -4.9259  -0.9291   0.0789
 6E7  C21  C  CR6    0   0.121  -6.3112  -0.3455   0.0799
 6E7  C22  C  CR16   0  -0.307  -6.9664  -0.0676   1.2774
 6E7  C24  C  CR16   0  -0.271  -8.8532   0.8284   0.0811
 6E7  C26  C  CR16   0  -0.303  -6.9484  -0.0259  -1.1170
 6E7  O01  O  O      0  -0.581   7.2426  -1.5513   0.1873
 6E7  O03  O  OC    -1  -0.583   8.2465   0.4413   0.2575
 6E7  C04  C  CR6    0   0.008   5.8957   0.3833   0.1059
 6E7  C05  C  CR16   0  -0.356   5.7910   1.7683   0.0886
 6E7  C06  C  CR16   0  -0.070   4.5314   2.3432   0.0067
 6E7  N07  N  N      0  -0.436   3.4109   1.6401  -0.0540
 6E7  C08  C  CR6    0   0.209   3.4990   0.3116  -0.0352
 6E7  C09  C  CR16   0  -0.346   4.7199  -0.3523   0.0426
 6E7  C11  C  CR16   0  -0.328   1.0054   0.2284  -0.2230
 6E7  C12  C  CR6    0   0.068  -0.1688  -0.5082  -0.2587
 6E7  C14  C  CR16   0  -0.061   1.1740  -2.4685  -0.0966
 6E7  N15  N  N      0  -0.427   2.2943  -1.7673  -0.0437
 6E7  C16  C  C      0   0.535  -1.4701   0.2249  -0.4026
 6E7  O17  O  O      0  -0.479  -1.5159   1.3057  -0.9712
 6E7  N18  N  NH1    0  -0.652  -2.5395  -0.3868   0.1250
 6E7  C19  C  CH2    0  -0.246  -3.8730   0.1755   0.0982
 6E7  C23  C  CR16   0  -0.240  -8.2276   0.5135   1.2805
 6E7  C25  C  CR16   0  -0.240  -8.2095   0.5551  -1.1191
 6E7  H1   H  HCR6   0   0.275  -0.9564  -2.5310  -0.2512
 6E7  H2   H  HCH2   0   0.256  -4.7943  -1.5760   0.9506
 6E7  H3   H  HCH2   0   0.257  -4.7773  -1.5519  -0.8063
 6E7  H4   H  HCR6   0   0.248  -6.4879  -0.3124   2.2186
 6E7  H5   H  HCR6   0   0.254  -9.8364   1.2812   0.0815
 6E7  H6   H  HCR6   0   0.249  -6.4550  -0.2374  -2.0586
 6E7  H8   H  HCR6   0   0.260   6.6711   2.3936   0.1385
 6E7  H9   H  HCR6   0   0.258   4.4243   3.4224  -0.0090
 6E7  H10  H  HCR6   0   0.257   4.7517  -1.4319   0.0526
 6E7  H11  H  HCR6   0   0.271   0.9855   1.3071  -0.2770
 6E7  H12  H  HCR6   0   0.271   1.2746  -3.5471  -0.0597
 6E7  H13  H  HNH1   0   0.409  -2.3957  -1.1917   0.7148
 6E7  H14  H  HCH2   0   0.253  -3.9701   0.7989  -0.7901
 6E7  H15  H  HCH2   0   0.246  -4.0290   0.8253   0.9652
 6E7  H16  H  HCR6   0   0.254  -8.7230   0.7173   2.2211
 6E7  H17  H  HCR6   0   0.254  -8.6907   0.7917  -2.0595
 6E7  C02  C  C      0   0.406   7.2566  -0.3081   0.1917

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
 6E7  C14  C13  aromatic  1.387  0.020  1.387
 6E7  C14  N15  aromatic  1.323  0.020  1.323
 6E7  C13  C12  aromatic  1.390  0.020  1.390
 6E7  O17  C16  double    1.222  0.020  1.222
 6E7  N15  C10  aromatic  1.331  0.020  1.331
 6E7  C12  C16  single    1.500  0.020  1.500
 6E7  C12  C11  aromatic  1.387  0.020  1.387
 6E7  C16  N18  single    1.340  0.020  1.340
 6E7  N18  C19  single    1.447  0.020  1.447
 6E7  C19  C20  single    1.526  0.020  1.526
 6E7  C10  C11  aromatic  1.393  0.020  1.393
 6E7  C10  C08  single    1.483  0.020  1.483
 6E7  N07  C08  aromatic  1.332  0.020  1.332
 6E7  N07  C06  aromatic  1.324  0.020  1.324
 6E7  C20  C21  single    1.503  0.020  1.503
 6E7  C08  C09  aromatic  1.392  0.020  1.392
 6E7  C06  C05  aromatic  1.387  0.020  1.387
 6E7  C21  C26  aromatic  1.393  0.020  1.393
 6E7  C21  C22  aromatic  1.393  0.020  1.393
 6E7  C09  C04  aromatic  1.388  0.020  1.388
 6E7  C26  C25  aromatic  1.388  0.020  1.388
 6E7  C22  C23  aromatic  1.389  0.020  1.389
 6E7  C05  C04  aromatic  1.389  0.020  1.389
 6E7  C04  C02  single    1.529  0.020  1.529
 6E7  C25  C24  aromatic  1.389  0.020  1.389
 6E7  C23  C24  aromatic  1.389  0.020  1.389
 6E7  C02  O01  deloc     1.243  0.020  1.243
 6E7  C02  O03  deloc     1.243  0.020  1.243
 6E7  C13  H1   single    0.930  0.020  1.080
 6E7  C20  H2   single    0.970  0.020  1.090
 6E7  C20  H3   single    0.970  0.020  1.090
 6E7  C22  H4   single    0.930  0.020  1.080
 6E7  C24  H5   single    0.930  0.020  1.080
 6E7  C26  H6   single    0.930  0.020  1.080
 6E7  C05  H8   single    0.930  0.020  1.080
 6E7  C06  H9   single    0.930  0.020  1.080
 6E7  C09  H10  single    0.930  0.020  1.080
 6E7  C11  H11  single    0.930  0.020  1.080
 6E7  C14  H12  single    0.930  0.020  1.080
 6E7  N18  H13  single    0.860  0.020  1.020
 6E7  C19  H14  single    0.970  0.020  1.090
 6E7  C19  H15  single    0.970  0.020  1.090
 6E7  C23  H16  single    0.930  0.020  1.080
 6E7  C25  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
 6E7  N15  C10  C11  121.99  3.000
 6E7  C11  C10  C08  120.88  3.000
 6E7  N15  C10  C08  117.13  3.000
 6E7  H1   C13  C14  119.41  3.000
 6E7  H1   C13  C12  122.42  3.000
 6E7  C14  C13  C12  118.15  3.000
 6E7  H3   C20  H2   106.99  3.000
 6E7  H3   C20  C19  109.21  3.000
 6E7  H2   C20  C19  109.58  3.000
 6E7  H3   C20  C21  110.31  3.000
 6E7  H2   C20  C21  109.88  3.000
 6E7  C19  C20  C21  110.78  3.000
 6E7  C26  C21  C22  118.53  3.000
 6E7  C22  C21  C20  120.76  3.000
 6E7  C26  C21  C20  120.67  3.000
 6E7  H4   C22  C23  119.57  3.000
 6E7  H4   C22  C21  119.59  3.000
 6E7  C23  C22  C21  120.84  3.000
 6E7  H5   C24  C25  120.23  3.000
 6E7  H5   C24  C23  120.24  3.000
 6E7  C25  C24  C23  119.53  3.000
 6E7  H6   C26  C25  119.59  3.000
 6E7  H6   C26  C21  119.56  3.000
 6E7  C25  C26  C21  120.84  3.000
 6E7  C09  C04  C05  117.63  3.000
 6E7  C05  C04  C02  121.25  3.000
 6E7  C09  C04  C02  121.12  3.000
 6E7  H8   C05  C06  120.16  3.000
 6E7  H8   C05  C04  120.99  3.000
 6E7  C06  C05  C04  118.85  3.000
 6E7  H9   C06  N07  116.36  3.000
 6E7  H9   C06  C05  120.20  3.000
 6E7  N07  C06  C05  123.44  3.000
 6E7  C08  N07  C06  118.24  3.000
 6E7  C09  C08  N07  122.32  3.000
 6E7  C09  C08  C10  121.10  3.000
 6E7  N07  C08  C10  116.59  3.000
 6E7  H10  C09  C08  120.20  3.000
 6E7  H10  C09  C04  120.28  3.000
 6E7  C08  C09  C04  119.52  3.000
 6E7  H11  C11  C12  120.90  3.000
 6E7  H11  C11  C10  119.95  3.000
 6E7  C12  C11  C10  119.15  3.000
 6E7  C16  C12  C11  118.51  3.000
 6E7  C11  C12  C13  118.48  3.000
 6E7  C16  C12  C13  122.98  3.000
 6E7  H12  C14  N15  116.59  3.000
 6E7  H12  C14  C13  119.94  3.000
 6E7  N15  C14  C13  123.47  3.000
 6E7  C14  N15  C10  118.74  3.000
 6E7  N18  C16  O17  123.84  3.000
 6E7  N18  C16  C12  115.55  3.000
 6E7  O17  C16  C12  120.61  3.000
 6E7  H13  N18  C19  116.90  3.000
 6E7  H13  N18  C16  118.74  3.000
 6E7  C19  N18  C16  123.40  3.000
 6E7  H15  C19  H14  107.07  3.000
 6E7  H15  C19  N18  110.32  3.000
 6E7  H14  C19  N18  108.63  3.000
 6E7  H15  C19  C20  109.95  3.000
 6E7  H14  C19  C20  110.02  3.000
 6E7  N18  C19  C20  110.77  3.000
 6E7  H16  C23  C24  120.11  3.000
 6E7  H16  C23  C22  119.76  3.000
 6E7  C24  C23  C22  120.13  3.000
 6E7  H17  C25  C26  119.77  3.000
 6E7  H17  C25  C24  120.11  3.000
 6E7  C26  C25  C24  120.13  3.000
 6E7  C04  C02  O03  116.05  3.000
 6E7  O03  C02  O01  127.73  3.000
 6E7  C04  C02  O01  116.23  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
 6E7  CONST_01  C13  C14  N15  C10     0.00   0.0  0
 6E7  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 6E7  CONST_03  C06  N07  C08  C10   180.00   0.0  0
 6E7  CONST_04  C04  C09  C08  C10   180.00   0.0  0
 6E7  CONST_05  C24  C25  C26  C21     0.00   0.0  0
 6E7  CONST_06  C24  C23  C22  C21     0.00   0.0  0
 6E7  CONST_07  C25  C26  C21  C22     0.00   0.0  0
 6E7  CONST_08  C25  C24  C23  C22     0.00   0.0  0
 6E7  CONST_09  C23  C22  C21  C26     0.00   0.0  0
 6E7  CONST_10  C23  C24  C25  C26     0.00   0.0  0
 6E7  CONST_11  N07  C08  C09  C04     0.00   0.0  0
 6E7  CONST_12  N07  C06  C05  C04     0.00   0.0  0
 6E7  CONST_13  C08  N07  C06  C05     0.00   0.0  0
 6E7  CONST_14  C08  C09  C04  C05     0.00   0.0  0
 6E7  CONST_15  C09  C08  N07  C06     0.00   0.0  0
 6E7  CONST_16  C09  C04  C05  C06     0.00   0.0  0
 6E7  CONST_17  N15  C10  C08  N07   180.00   0.0  0
 6E7  CONST_18  C11  C10  C08  N07     0.00   0.0  0
 6E7  CONST_19  C14  N15  C10  C08   180.00   0.0  0
 6E7  CONST_20  C12  C11  C10  C08   180.00   0.0  0
 6E7  CONST_21  N15  C10  C08  C09     0.00   0.0  0
 6E7  CONST_22  C11  C10  C08  C09   180.00   0.0  0
 6E7  CONST_23  C14  C13  C12  C11     0.00   0.0  0
 6E7  CONST_24  C14  N15  C10  C11     0.00   0.0  0
 6E7  CONST_25  N15  C14  C13  C12     0.00   0.0  0
 6E7  CONST_26  N15  C10  C11  C12     0.00   0.0  0
 6E7  CONST_27  C16  C12  C11  C10   180.00   0.0  0
 6E7  CONST_28  C25  C26  C21  C20   180.00   0.0  0
 6E7  CONST_29  C23  C22  C21  C20   180.00   0.0  0
 6E7  CONST_30  C08  C09  C04  C02   180.00   0.0  0
 6E7  CONST_31  C06  C05  C04  C02   180.00   0.0  0
 6E7  CONST_32  C16  C12  C13  C14   180.00   0.0  0
 6E7  CONST_33  H12  C14  N15  C10   180.00   0.0  0
 6E7  CONST_34  H10  C09  C08  C10     0.00   0.0  0
 6E7  CONST_35  H11  C11  C12  C13   180.00   0.0  0
 6E7  CONST_36  H17  C25  C26  C21   180.00   0.0  0
 6E7  CONST_37  H16  C23  C22  C21   180.00   0.0  0
 6E7  CONST_38  H6   C26  C21  C22   180.00   0.0  0
 6E7  CONST_39  H5   C24  C23  C22   180.00   0.0  0
 6E7  CONST_40  H4   C22  C23  C24   180.00   0.0  0
 6E7  CONST_41  H9   C06  C05  C04   180.00   0.0  0
 6E7  CONST_42  H8   C05  C06  N07   180.00   0.0  0
 6E7  CONST_43  H1   C13  C12  C11   180.00   0.0  0
 6E7  CONST_44  C19  N18  C16  C12   180.00   0.0  0
 6E7  CONST_45  H13  N18  C16  C12     0.00   0.0  0
 6E7  CONST_46  C19  N18  C16  O17     0.00   0.0  0
 6E7  Var_01    O17  C16  C12  C13  -150.33  30.0  2
 6E7  Var_02    C19  C20  C21  C22   -89.13  30.0  2
 6E7  Var_03    C09  C04  C02  O01     0.70  30.0  2
 6E7  Var_04    N18  C19  C20  C21   178.82  30.0  1
 6E7  Var_05    C16  N18  C19  C20   150.69  30.0  1

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
 6E7  plan-1  C20  0.020
 6E7  plan-1  C21  0.020
 6E7  plan-1  C22  0.020
 6E7  plan-1  C24  0.020
 6E7  plan-1  C26  0.020
 6E7  plan-1  C23  0.020
 6E7  plan-1  C25  0.020
 6E7  plan-1  H4   0.020
 6E7  plan-1  H5   0.020
 6E7  plan-1  H6   0.020
 6E7  plan-1  H16  0.020
 6E7  plan-1  H17  0.020
 6E7  plan-2  C10  0.020
 6E7  plan-2  C04  0.020
 6E7  plan-2  C05  0.020
 6E7  plan-2  C06  0.020
 6E7  plan-2  N07  0.020
 6E7  plan-2  C08  0.020
 6E7  plan-2  C09  0.020
 6E7  plan-2  H8   0.020
 6E7  plan-2  H9   0.020
 6E7  plan-2  H10  0.020
 6E7  plan-2  C02  0.020
 6E7  plan-3  C10  0.020
 6E7  plan-3  C13  0.020
 6E7  plan-3  C08  0.020
 6E7  plan-3  C11  0.020
 6E7  plan-3  C12  0.020
 6E7  plan-3  C14  0.020
 6E7  plan-3  N15  0.020
 6E7  plan-3  C16  0.020
 6E7  plan-3  H1   0.020
 6E7  plan-3  H11  0.020
 6E7  plan-3  H12  0.020
 6E7  plan-4  C12  0.020
 6E7  plan-4  C16  0.020
 6E7  plan-4  O17  0.020
 6E7  plan-4  N18  0.020
 6E7  plan-4  C19  0.020
 6E7  plan-4  H13  0.020
 6E7  plan-5  O01  0.020
 6E7  plan-5  O03  0.020
 6E7  plan-5  C04  0.020
 6E7  plan-5  C02  0.020

