# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 20:41:19 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
#
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
 6BS  6BS  3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide  ligand  60  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6BS
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
 6BS  C27  C  CH3   0  -0.644   8.1438   2.5481  -0.6949
 6BS  C26  C  CT    0  -0.097   8.1195   1.4500   0.3708
 6BS  C28  C  CH3   0  -0.650   8.9601   0.2594  -0.0932
 6BS  C29  C  CH3   0  -0.635   8.7150   2.0096   1.6642
 6BS  C25  C  CH2   0  -0.428   6.6762   1.0137   0.6726
 6BS  C23  C  CH2   0  -0.257   5.9374   0.3526  -0.4831
 6BS  N21  N  NH1   0  -0.640   4.5647   0.0795  -0.1096
 6BS  C20  C  C     0   0.559   3.8341  -0.9310  -0.6018
 6BS  O22  O  O     0  -0.508   4.2694  -1.7445  -1.4077
 6BS  C19  C  CH2   0  -0.568   2.4202  -1.0225  -0.0640
 6BS  C18  C  CH2   0  -0.542   1.4140  -1.3881  -1.1578
 6BS  C9   C  CR6   0   0.027   0.0294  -1.5683  -0.6092
 6BS  C8   C  CR6   0   0.388  -0.3495  -2.7655   0.0960
 6BS  N7   N  N     0  -0.497  -1.5383  -2.9422   0.6221
 6BS  N24  N  NH2   0  -0.832   0.5649  -3.7566   0.2737
 6BS  C10  C  CR16  0  -0.263  -0.9117  -0.5923  -0.7212
 6BS  C5   C  CR66  0   0.108  -2.2024  -0.7477  -0.1575
 6BS  C6   C  CR16  0  -0.381  -3.2010   0.2399  -0.2426
 6BS  C4   C  CR66  0   0.196  -2.4626  -1.9620   0.5146
 6BS  C3   C  CR16  0  -0.296  -3.7404  -2.1468   1.0861
 6BS  C2   C  CR16  0  -0.291  -4.6982  -1.1722   0.9850
 6BS  C1   C  CR6   0   0.032  -4.4450   0.0469   0.3149
 6BS  C11  C  CR6   0   0.050  -5.4743   1.1098   0.2474
 6BS  C12  C  CR16  0  -0.290  -5.1588   2.3795   0.7339
 6BS  C13  C  CR16  0  -0.260  -6.0776   3.4170   0.6957
 6BS  C14  C  CR16  0  -0.253  -7.3370   3.1913   0.1601
 6BS  C15  C  CR16  0  -0.291  -7.6560   1.9352  -0.3350
 6BS  C16  C  CR6   0   0.065  -6.7454   0.8806  -0.3024
 6BS  C17  C  CH3   0  -0.746  -7.1448  -0.4515  -0.8730
 6BS  H1   H  HCH3  0   0.225   7.7532   2.2054  -1.6544
 6BS  H2   H  HCH3  0   0.222   7.5509   3.4110  -0.3826
 6BS  H3   H  HCH3  0   0.226   9.1643   2.8956  -0.8681
 6BS  H4   H  HCH3  0   0.227  10.0044   0.5521  -0.2209
 6BS  H5   H  HCH3  0   0.223   8.9318  -0.5545   0.6353
 6BS  H6   H  HCH3  0   0.225   8.6182  -0.1397  -1.0504
 6BS  H7   H  HCH3  0   0.221   8.1376   2.8644   2.0238
 6BS  H8   H  HCH3  0   0.222   8.7260   1.2573   2.4560
 6BS  H9   H  HCH3  0   0.224   9.7430   2.3452   1.5115
 6BS  H10  H  HCH2  0   0.231   6.6857   0.3190   1.5189
 6BS  H11  H  HCH2  0   0.225   6.1112   1.8939   1.0022
 6BS  H12  H  HCH2  0   0.233   5.9587   0.9888  -1.3732
 6BS  H13  H  HCH2  0   0.241   6.4135  -0.5894  -0.7529
 6BS  H14  H  HNH1  0   0.396   4.1074   0.7491   0.4883
 6BS  H15  H  HCH2  0   0.274   2.4178  -1.7827   0.7236
 6BS  H16  H  HCH2  0   0.263   2.1181  -0.0871   0.4109
 6BS  H17  H  HCH2  0   0.271   1.3953  -0.5958  -1.9084
 6BS  H18  H  HCH2  0   0.254   1.7482  -2.2867  -1.6817
 6BS  H19  H  HNH2  0   0.388   0.2060  -4.6412   0.5948
 6BS  H20  H  HNH2  0   0.396   1.3402  -3.8326  -0.3623
 6BS  H21  H  HCR6  0   0.257  -0.6725   0.3258  -1.2473
 6BS  H22  H  HCR6  0   0.252  -2.9775   1.1621  -0.7681
 6BS  H23  H  HCR6  0   0.252  -3.9480  -3.0707   1.6114
 6BS  H24  H  HCR6  0   0.252  -5.6656  -1.3334   1.4443
 6BS  H25  H  HCR6  0   0.249  -4.1780   2.5499   1.1616
 6BS  H26  H  HCR6  0   0.253  -5.8103   4.3911   1.0842
 6BS  H27  H  HCR6  0   0.253  -8.0670   3.9893   0.1201
 6BS  H28  H  HCR6  0   0.247  -8.6352   1.7690  -0.7690
 6BS  H29  H  HCH3  0   0.247  -7.4796  -1.1380  -0.0929
 6BS  H30  H  HCH3  0   0.251  -7.9688  -0.3374  -1.5762
 6BS  H31  H  HCH3  0   0.245  -6.3213  -0.9380  -1.3950

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
 6BS  N24  C8   single    1.360  0.020  1.360
 6BS  C8   N7   aromatic  1.312  0.020  1.312
 6BS  C8   C9   aromatic  1.440  0.020  1.440
 6BS  N7   C4   aromatic  1.352  0.020  1.352
 6BS  C18  C19  single    1.531  0.020  1.531
 6BS  C18  C9   single    1.500  0.020  1.500
 6BS  C19  C20  single    1.515  0.020  1.515
 6BS  C9   C10  aromatic  1.360  0.020  1.360
 6BS  C4   C3   aromatic  1.412  0.020  1.412
 6BS  C4   C5   aromatic  1.412  0.020  1.412
 6BS  C3   C2   aromatic  1.370  0.020  1.370
 6BS  C10  C5   aromatic  1.417  0.020  1.417
 6BS  C20  N21  single    1.341  0.020  1.341
 6BS  C20  O22  double    1.225  0.020  1.225
 6BS  N21  C23  single    1.449  0.020  1.449
 6BS  C5   C6   aromatic  1.407  0.020  1.407
 6BS  C2   C1   aromatic  1.414  0.020  1.414
 6BS  C27  C26  single    1.530  0.020  1.530
 6BS  C6   C1   aromatic  1.377  0.020  1.377
 6BS  C23  C25  single    1.523  0.020  1.523
 6BS  C1   C11  single    1.481  0.020  1.481
 6BS  C25  C26  single    1.538  0.020  1.538
 6BS  C26  C28  single    1.530  0.020  1.530
 6BS  C26  C29  single    1.530  0.020  1.530
 6BS  C17  C16  single    1.503  0.020  1.503
 6BS  C11  C16  aromatic  1.404  0.020  1.404
 6BS  C11  C12  aromatic  1.396  0.020  1.396
 6BS  C16  C15  aromatic  1.394  0.020  1.394
 6BS  C12  C13  aromatic  1.386  0.020  1.386
 6BS  C15  C14  aromatic  1.387  0.020  1.387
 6BS  C13  C14  aromatic  1.387  0.020  1.387
 6BS  C27  H1   single    0.970  0.020  1.090
 6BS  C27  H2   single    0.970  0.020  1.090
 6BS  C27  H3   single    0.970  0.020  1.090
 6BS  C28  H4   single    0.970  0.020  1.090
 6BS  C28  H5   single    0.970  0.020  1.090
 6BS  C28  H6   single    0.970  0.020  1.090
 6BS  C29  H7   single    0.970  0.020  1.090
 6BS  C29  H8   single    0.970  0.020  1.090
 6BS  C29  H9   single    0.970  0.020  1.090
 6BS  C25  H10  single    0.970  0.020  1.090
 6BS  C25  H11  single    0.970  0.020  1.090
 6BS  C23  H12  single    0.970  0.020  1.090
 6BS  C23  H13  single    0.970  0.020  1.090
 6BS  N21  H14  single    0.860  0.020  1.020
 6BS  C19  H15  single    0.970  0.020  1.090
 6BS  C19  H16  single    0.970  0.020  1.090
 6BS  C18  H17  single    0.970  0.020  1.090
 6BS  C18  H18  single    0.970  0.020  1.090
 6BS  N24  H19  single    0.890  0.020  1.040
 6BS  N24  H20  single    0.890  0.020  1.040
 6BS  C10  H21  single    0.930  0.020  1.080
 6BS  C6   H22  single    0.930  0.020  1.080
 6BS  C3   H23  single    0.930  0.020  1.080
 6BS  C2   H24  single    0.930  0.020  1.080
 6BS  C12  H25  single    0.930  0.020  1.080
 6BS  C13  H26  single    0.930  0.020  1.080
 6BS  C14  H27  single    0.930  0.020  1.080
 6BS  C15  H28  single    0.930  0.020  1.080
 6BS  C17  H29  single    0.970  0.020  1.090
 6BS  C17  H30  single    0.970  0.020  1.090
 6BS  C17  H31  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
 6BS  H3   C27  H2   107.53  3.000
 6BS  H3   C27  H1   107.16  3.000
 6BS  H2   C27  H1   107.77  3.000
 6BS  H3   C27  C26  110.71  3.000
 6BS  H2   C27  C26  111.04  3.000
 6BS  H1   C27  C26  112.41  3.000
 6BS  C25  C26  C29  107.65  3.000
 6BS  C29  C26  C28  109.10  3.000
 6BS  C25  C26  C28  110.76  3.000
 6BS  C29  C26  C27  108.67  3.000
 6BS  C28  C26  C27  109.79  3.000
 6BS  C25  C26  C27  110.80  3.000
 6BS  H6   C28  H5   107.70  3.000
 6BS  H6   C28  H4   107.14  3.000
 6BS  H5   C28  H4   107.60  3.000
 6BS  H6   C28  C26  112.23  3.000
 6BS  H5   C28  C26  111.31  3.000
 6BS  H4   C28  C26  110.64  3.000
 6BS  H9   C29  H8   107.67  3.000
 6BS  H9   C29  H7   107.65  3.000
 6BS  H8   C29  H7   107.80  3.000
 6BS  H9   C29  C26  111.13  3.000
 6BS  H8   C29  C26  111.40  3.000
 6BS  H7   C29  C26  111.02  3.000
 6BS  H11  C25  H10  106.34  3.000
 6BS  H11  C25  C23  109.06  3.000
 6BS  H10  C25  C23  108.38  3.000
 6BS  H11  C25  C26  108.35  3.000
 6BS  H10  C25  C26  108.88  3.000
 6BS  C23  C25  C26  115.45  3.000
 6BS  H13  C23  H12  107.02  3.000
 6BS  H13  C23  N21  108.36  3.000
 6BS  H12  C23  N21  109.74  3.000
 6BS  H13  C23  C25  110.58  3.000
 6BS  H12  C23  C25  110.82  3.000
 6BS  N21  C23  C25  110.24  3.000
 6BS  H14  N21  C20  118.14  3.000
 6BS  H14  N21  C23  117.24  3.000
 6BS  C20  N21  C23  124.33  3.000
 6BS  C19  C20  O22  121.66  3.000
 6BS  O22  C20  N21  123.26  3.000
 6BS  C19  C20  N21  115.07  3.000
 6BS  H16  C19  H15  106.35  3.000
 6BS  H16  C19  C18  109.49  3.000
 6BS  H15  C19  C18  110.29  3.000
 6BS  H16  C19  C20  111.16  3.000
 6BS  H15  C19  C20  107.42  3.000
 6BS  C18  C19  C20  111.97  3.000
 6BS  H18  C18  H17  105.81  3.000
 6BS  H18  C18  C9   111.04  3.000
 6BS  H17  C18  C9   108.84  3.000
 6BS  H18  C18  C19  109.76  3.000
 6BS  H17  C18  C19  109.23  3.000
 6BS  C9   C18  C19  111.97  3.000
 6BS  C10  C9   C8   117.04  3.000
 6BS  C10  C9   C18  121.48  3.000
 6BS  C8   C9   C18  121.45  3.000
 6BS  N24  C8   N7   117.30  3.000
 6BS  N7   C8   C9   123.14  3.000
 6BS  N24  C8   C9   119.53  3.000
 6BS  C4   N7   C8   119.35  3.000
 6BS  H20  N24  H19  114.20  3.000
 6BS  H20  N24  C8   119.38  3.000
 6BS  H19  N24  C8   116.24  3.000
 6BS  H21  C10  C5   119.12  3.000
 6BS  H21  C10  C9   119.63  3.000
 6BS  C5   C10  C9   121.25  3.000
 6BS  C4   C5   C6   120.11  3.000
 6BS  C6   C5   C10  123.05  3.000
 6BS  C4   C5   C10  116.84  3.000
 6BS  H22  C6   C1   120.10  3.000
 6BS  H22  C6   C5   118.68  3.000
 6BS  C1   C6   C5   121.22  3.000
 6BS  C3   C4   C5   118.16  3.000
 6BS  C5   C4   N7   122.37  3.000
 6BS  C3   C4   N7   119.46  3.000
 6BS  H23  C3   C2   120.57  3.000
 6BS  H23  C3   C4   118.79  3.000
 6BS  C2   C3   C4   120.64  3.000
 6BS  H24  C2   C1   119.29  3.000
 6BS  H24  C2   C3   119.16  3.000
 6BS  C1   C2   C3   121.54  3.000
 6BS  C11  C1   C2   121.06  3.000
 6BS  C11  C1   C6   120.58  3.000
 6BS  C2   C1   C6   118.33  3.000
 6BS  C16  C11  C12  119.33  3.000
 6BS  C12  C11  C1   118.68  3.000
 6BS  C16  C11  C1   122.00  3.000
 6BS  H25  C12  C13  119.54  3.000
 6BS  H25  C12  C11  119.03  3.000
 6BS  C13  C12  C11  121.42  3.000
 6BS  H26  C13  C14  120.62  3.000
 6BS  H26  C13  C12  120.00  3.000
 6BS  C14  C13  C12  119.38  3.000
 6BS  H27  C14  C15  119.95  3.000
 6BS  H27  C14  C13  120.45  3.000
 6BS  C15  C14  C13  119.60  3.000
 6BS  H28  C15  C16  118.92  3.000
 6BS  H28  C15  C14  119.31  3.000
 6BS  C16  C15  C14  121.77  3.000
 6BS  C17  C16  C15  119.21  3.000
 6BS  C15  C16  C11  118.50  3.000
 6BS  C17  C16  C11  122.28  3.000
 6BS  H31  C17  H30  108.01  3.000
 6BS  H31  C17  H29  107.06  3.000
 6BS  H30  C17  H29  107.17  3.000
 6BS  H31  C17  C16  112.13  3.000
 6BS  H30  C17  C16  110.69  3.000
 6BS  H29  C17  C16  111.56  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
 6BS  CONST_01  C4   N7   C8   C9      0.00   0.0  0
 6BS  CONST_02  C4   C5   C10  C9      0.00   0.0  0
 6BS  CONST_03  C6   C5   C10  C9    180.00   0.0  0
 6BS  CONST_04  C3   C4   N7   C8    180.00   0.0  0
 6BS  CONST_05  C5   C4   N7   C8      0.00   0.0  0
 6BS  CONST_06  C5   C10  C9   C8      0.00   0.0  0
 6BS  CONST_07  C10  C9   C8   N7      0.00   0.0  0
 6BS  CONST_08  C2   C3   C4   N7    180.00   0.0  0
 6BS  CONST_09  C10  C5   C4   N7      0.00   0.0  0
 6BS  CONST_10  C6   C5   C4   N7    180.00   0.0  0
 6BS  CONST_11  C3   C4   C5   C10   180.00   0.0  0
 6BS  CONST_12  C1   C6   C5   C10   180.00   0.0  0
 6BS  CONST_13  C2   C3   C4   C5      0.00   0.0  0
 6BS  CONST_14  C2   C1   C6   C5      0.00   0.0  0
 6BS  CONST_15  C11  C1   C6   C5    180.00   0.0  0
 6BS  CONST_16  C3   C4   C5   C6      0.00   0.0  0
 6BS  CONST_17  C3   C2   C1   C6      0.00   0.0  0
 6BS  CONST_20  C1   C2   C3   C4      0.00   0.0  0
 6BS  CONST_21  C1   C6   C5   C4      0.00   0.0  0
 6BS  CONST_22  C11  C1   C2   C3    180.00   0.0  0
 6BS  CONST_25  C15  C16  C11  C1    180.00   0.0  0
 6BS  CONST_26  C13  C12  C11  C1    180.00   0.0  0
 6BS  CONST_27  C14  C15  C16  C11     0.00   0.0  0
 6BS  CONST_28  C14  C13  C12  C11     0.00   0.0  0
 6BS  CONST_29  C15  C16  C11  C12     0.00   0.0  0
 6BS  CONST_30  C15  C14  C13  C12     0.00   0.0  0
 6BS  CONST_31  C16  C11  C12  C13     0.00   0.0  0
 6BS  CONST_32  C16  C15  C14  C13     0.00   0.0  0
 6BS  CONST_33  N7   C8   C9   C18   180.00   0.0  0
 6BS  CONST_34  C5   C10  C9   C18   180.00   0.0  0
 6BS  CONST_35  C4   N7   C8   N24   180.00   0.0  0
 6BS  CONST_36  C10  C9   C8   N24   180.00   0.0  0
 6BS  CONST_37  C17  C16  C11  C1      0.00   0.0  0
 6BS  CONST_38  C17  C16  C11  C12   180.00   0.0  0
 6BS  CONST_39  C17  C16  C15  C14   180.00   0.0  0
 6BS  CONST_40  H21  C10  C9   C8    180.00   0.0  0
 6BS  CONST_41  H23  C3   C4   N7      0.00   0.0  0
 6BS  CONST_42  H22  C6   C5   C10     0.00   0.0  0
 6BS  CONST_43  H24  C2   C1   C6    180.00   0.0  0
 6BS  CONST_44  H25  C12  C11  C1      0.00   0.0  0
 6BS  CONST_45  H28  C15  C16  C11   180.00   0.0  0
 6BS  CONST_46  H26  C13  C12  C11   180.00   0.0  0
 6BS  CONST_47  H27  C14  C13  C12   180.00   0.0  0
 6BS  CONST_48  H19  N24  C8   C9    180.00   0.0  0
 6BS  CONST_50  C19  C20  N21  C23   180.00   0.0  0
 6BS  CONST_51  O22  C20  N21  C23     0.00   0.0  0
 6BS  CONST_52  H14  N21  C20  O22   180.00   0.0  0
 6BS  Var_01    C8   C9   C18  C19   -77.33  30.0  2
 6BS  Var_02    H29  C17  C16  C11    83.01  30.0  2
 6BS  Var_03    C9   C18  C19  C20   176.20  30.0  1
 6BS  Var_04    C23  C25  C26  C27    64.62  30.0  3
 6BS  Var_05    N21  C23  C25  C26  -175.73  30.0  1
 6BS  Var_06    C20  N21  C23  C25  -150.63  30.0  1
 6BS  Var_07    C18  C19  C20  N21   139.86  30.0  1
 6BS  Var_08    H4   C28  C26  C27    62.37  30.0  3
 6BS  Var_09    H7   C29  C26  C27    60.26  30.0  3
 6BS  Var_10    H1   C27  C26  C28    59.34  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
 6BS  plan-1  C1   0.020
 6BS  plan-1  C11  0.020
 6BS  plan-1  C12  0.020
 6BS  plan-1  C13  0.020
 6BS  plan-1  C14  0.020
 6BS  plan-1  C15  0.020
 6BS  plan-1  C16  0.020
 6BS  plan-1  C17  0.020
 6BS  plan-1  H25  0.020
 6BS  plan-1  H26  0.020
 6BS  plan-1  H27  0.020
 6BS  plan-1  H28  0.020
 6BS  plan-2  C18  0.020
 6BS  plan-2  C9   0.020
 6BS  plan-2  C8   0.020
 6BS  plan-2  N7   0.020
 6BS  plan-2  N24  0.020
 6BS  plan-2  C10  0.020
 6BS  plan-2  C5   0.020
 6BS  plan-2  C6   0.020
 6BS  plan-2  C4   0.020
 6BS  plan-2  C3   0.020
 6BS  plan-2  C2   0.020
 6BS  plan-2  C1   0.020
 6BS  plan-2  C11  0.020
 6BS  plan-2  H21  0.020
 6BS  plan-2  H22  0.020
 6BS  plan-2  H23  0.020
 6BS  plan-2  H24  0.020
 6BS  plan-3  C23  0.020
 6BS  plan-3  N21  0.020
 6BS  plan-3  C20  0.020
 6BS  plan-3  O22  0.020
 6BS  plan-3  C19  0.020
 6BS  plan-3  H14  0.020
 6BS  plan-4  C8   0.020
 6BS  plan-4  N24  0.020
 6BS  plan-4  H19  0.020
 6BS  plan-4  H20  0.020

