# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:49:22 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: {6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(cc3)C(=O)NO)ccc2c1
#
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
 QCM  QCM  '{6-[(diethylamino)methyl]naphthalen-2-yl}methyl [4-(hydroxycarbamoyl)phenyl]carbamate'  ligand  58  31  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QCM
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
 QCM  C02   C  C     0   0.497   8.6006  -1.2696   0.1358
 QCM  C03   C  CR6   0  -0.079   7.1646  -0.8799   0.1275
 QCM  C04   C  CR16  0  -0.252   6.2089  -1.8746  -0.0714
 QCM  C05   C  CR16  0  -0.336   4.8646  -1.5684  -0.0813
 QCM  C06   C  CR6   0   0.380   4.4256  -0.2562   0.1278
 QCM  C08   C  C     0   0.765   2.3685   1.1129   0.2888
 QCM  C10   C  CH2   0  -0.243   0.1857   2.0023   0.3562
 QCM  C11   C  CR6   0   0.073  -1.2160   1.4930   0.2347
 QCM  C12   C  CR16  0  -0.369  -1.9930   1.8348  -0.8395
 QCM  C13   C  CR66  0   0.121  -3.3245   1.3737  -0.9574
 QCM  C14   C  CR66  0   0.137  -3.8595   0.5364   0.0529
 QCM  C15   C  CR16  0  -0.364  -5.1925   0.0802  -0.0586
 QCM  C16   C  CR6   0   0.074  -5.9801   0.4388  -1.1219
 QCM  C17   C  CH2   0  -0.317  -7.3938  -0.0617  -1.2783
 QCM  C19   C  CH2   0  -0.285  -8.3893   0.6994   0.7594
 QCM  C20   C  CH3   0  -0.668  -8.5549   0.3910   2.2381
 QCM  C21   C  CH2   0  -0.282  -9.1254  -1.3732  -0.2436
 QCM  C22   C  CH3   0  -0.666  -8.6887  -2.7833  -0.6050
 QCM  C23   C  CR16  0  -0.302  -5.4364   1.2760  -2.1246
 QCM  C24   C  CR16  0  -0.300  -4.1483   1.7269  -2.0505
 QCM  C25   C  CR16  0  -0.307  -3.0355   0.1897   1.1516
 QCM  C26   C  CR16  0  -0.283  -1.7536   0.6535   1.2402
 QCM  C28   C  CR16  0  -0.305   5.3755   0.7427   0.3485
 QCM  C29   C  CR16  0  -0.268   6.7236   0.4222   0.3445
 QCM  N07   N  NH1   0  -0.771   3.0513  -0.0497   0.1030
 QCM  N18   N  NT    0  -0.414  -8.0079  -0.4639  -0.0318
 QCM  N30   N  NH1   0  -0.387   9.4535  -0.2620  -0.1717
 QCM  O01   O  O     0  -0.461   8.9710  -2.3937   0.4215
 QCM  O09   O  O2    0  -0.476   1.0621   0.8810   0.1747
 QCM  O27   O  O     0  -0.487   2.8522   2.1963   0.5197
 QCM  O31   O  OH1   0  -0.541  10.7732  -0.5623  -0.3455
 QCM  H041  H  HCR6  0   0.266   6.5172  -2.8991  -0.2308
 QCM  H051  H  HCR6  0   0.278   4.1408  -2.3568  -0.2495
 QCM  H101  H  HCH2  0   0.257   0.3857   2.7635  -0.4002
 QCM  H102  H  HCH2  0   0.254   0.3548   2.4455   1.3402
 QCM  H121  H  HCR6  0   0.255  -1.5908   2.4727  -1.6190
 QCM  H151  H  HCR6  0   0.244  -5.6043  -0.5533   0.7182
 QCM  H171  H  HCH2  0   0.216  -7.9901   0.7053  -1.8022
 QCM  H172  H  HCH2  0   0.259  -7.3655  -0.9187  -1.9572
 QCM  H191  H  HCH2  0   0.200  -9.3089   1.1631   0.3648
 QCM  H192  H  HCH2  0   0.232  -7.6045   1.4510   0.6563
 QCM  H201  H  HCH3  0   0.222  -7.6273  -0.0007   2.6567
 QCM  H202  H  HCH3  0   0.227  -8.8143   1.2992   2.7831
 QCM  H203  H  HCH3  0   0.224  -9.3438  -0.3371   2.4313
 QCM  H211  H  HCH2  0   0.194  -9.8186  -0.9843  -1.0072
 QCM  H212  H  HCH2  0   0.231  -9.7002  -1.4239   0.6816
 QCM  H221  H  HCH3  0   0.223  -8.0491  -3.1993   0.1737
 QCM  H223  H  HCH3  0   0.228  -9.5597  -3.4304  -0.7108
 QCM  H222  H  HCH3  0   0.223  -8.1412  -2.8243  -1.5472
 QCM  H231  H  HCR6  0   0.249  -6.0591   1.5703  -2.9617
 QCM  H241  H  HCR6  0   0.253  -3.7491   2.3682  -2.8272
 QCM  H251  H  HCR6  0   0.254  -3.4386  -0.4464   1.9306
 QCM  H261  H  HCR6  0   0.255  -1.1425   0.3815   2.0926
 QCM  H281  H  HCR6  0   0.287   5.0824   1.7625   0.5325
 QCM  H291  H  HCR6  0   0.266   7.4290   1.2192   0.5423
 QCM  H071  H  HNH1  0   0.421   2.4903  -0.8696  -0.0772
 QCM  H301  H  HNH1  0   0.416   9.1461   0.5237  -0.7278
 QCM  H311  H  HOH1  0   0.479  11.2211  -0.2448   0.4484

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
 QCM  O31  N30   single    1.365  0.020  1.365
 QCM  N30  C02   single    1.355  0.020  1.355
 QCM  O01  C02   double    1.218  0.020  1.218
 QCM  C02  C03   single    1.488  0.020  1.488
 QCM  C03  C04   aromatic  1.394  0.020  1.394
 QCM  C03  C29   aromatic  1.392  0.020  1.392
 QCM  C04  C05   aromatic  1.379  0.020  1.379
 QCM  C29  C28   aromatic  1.386  0.020  1.386
 QCM  C05  C06   aromatic  1.399  0.020  1.399
 QCM  C28  C06   aromatic  1.396  0.020  1.396
 QCM  C06  N07   single    1.390  0.020  1.390
 QCM  N07  C08   single    1.361  0.020  1.361
 QCM  O27  C08   double    1.209  0.020  1.209
 QCM  C08  O09   single    1.332  0.020  1.332
 QCM  O09  C10   single    1.435  0.020  1.435
 QCM  C10  C11   single    1.496  0.020  1.496
 QCM  C12  C11   aromatic  1.369  0.020  1.369
 QCM  C12  C13   aromatic  1.414  0.020  1.414
 QCM  C24  C13   aromatic  1.414  0.020  1.414
 QCM  C24  C23   aromatic  1.367  0.020  1.367
 QCM  C11  C26   aromatic  1.416  0.020  1.416
 QCM  C13  C14   aromatic  1.417  0.020  1.417
 QCM  C23  C16   aromatic  1.415  0.020  1.415
 QCM  C26  C25   aromatic  1.366  0.020  1.366
 QCM  C14  C25   aromatic  1.416  0.020  1.416
 QCM  C14  C15   aromatic  1.413  0.020  1.413
 QCM  C16  C15   aromatic  1.371  0.020  1.371
 QCM  C16  C17   single    1.508  0.020  1.508
 QCM  C17  N18   single    1.447  0.020  1.447
 QCM  C21  N18   single    1.456  0.020  1.456
 QCM  C21  C22   single    1.520  0.020  1.520
 QCM  N18  C19   single    1.458  0.020  1.458
 QCM  C19  C20   single    1.520  0.020  1.520
 QCM  C04  H041  single    0.930  0.020  1.080
 QCM  C05  H051  single    0.930  0.020  1.080
 QCM  C10  H101  single    0.970  0.020  1.090
 QCM  C10  H102  single    0.970  0.020  1.090
 QCM  C12  H121  single    0.930  0.020  1.080
 QCM  C15  H151  single    0.930  0.020  1.080
 QCM  C17  H171  single    0.970  0.020  1.090
 QCM  C17  H172  single    0.970  0.020  1.090
 QCM  C19  H191  single    0.970  0.020  1.090
 QCM  C19  H192  single    0.970  0.020  1.090
 QCM  C20  H201  single    0.970  0.020  1.090
 QCM  C20  H202  single    0.970  0.020  1.090
 QCM  C20  H203  single    0.970  0.020  1.090
 QCM  C21  H211  single    0.970  0.020  1.090
 QCM  C21  H212  single    0.970  0.020  1.090
 QCM  C22  H221  single    0.970  0.020  1.090
 QCM  C22  H223  single    0.970  0.020  1.090
 QCM  C22  H222  single    0.970  0.020  1.090
 QCM  C23  H231  single    0.930  0.020  1.080
 QCM  C24  H241  single    0.930  0.020  1.080
 QCM  C25  H251  single    0.930  0.020  1.080
 QCM  C26  H261  single    0.930  0.020  1.080
 QCM  C28  H281  single    0.930  0.020  1.080
 QCM  C29  H291  single    0.930  0.020  1.080
 QCM  N07  H071  single    0.860  0.020  1.020
 QCM  N30  H301  single    0.890  0.020  1.040
 QCM  O31  H311  single    0.850  0.020  0.980

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
 QCM  O01   C02  N30   123.24  3.000
 QCM  O01   C02  C03   122.46  3.000
 QCM  N30   C02  C03   114.28  3.000
 QCM  C29   C03  C04   118.21  3.000
 QCM  C29   C03  C02   123.37  3.000
 QCM  C04   C03  C02   118.40  3.000
 QCM  H041  C04  C05   119.15  3.000
 QCM  H041  C04  C03   120.10  3.000
 QCM  C05   C04  C03   120.74  3.000
 QCM  H051  C05  C06   119.74  3.000
 QCM  H051  C05  C04   119.40  3.000
 QCM  C06   C05  C04   120.86  3.000
 QCM  N07   C06  C28   124.71  3.000
 QCM  N07   C06  C05   116.54  3.000
 QCM  C28   C06  C05   118.76  3.000
 QCM  O27   C08  O09   124.41  3.000
 QCM  O09   C08  N07   109.37  3.000
 QCM  O27   C08  N07   126.22  3.000
 QCM  H102  C10  H101  108.23  3.000
 QCM  H102  C10  O09   109.67  3.000
 QCM  H101  C10  O09   110.21  3.000
 QCM  H102  C10  C11   110.87  3.000
 QCM  H101  C10  C11   110.65  3.000
 QCM  O09   C10  C11   107.21  3.000
 QCM  C26   C11  C12   119.32  3.000
 QCM  C26   C11  C10   119.99  3.000
 QCM  C12   C11  C10   120.69  3.000
 QCM  H121  C12  C13   118.76  3.000
 QCM  H121  C12  C11   120.02  3.000
 QCM  C13   C12  C11   121.22  3.000
 QCM  C24   C13  C14   118.62  3.000
 QCM  C14   C13  C12   119.26  3.000
 QCM  C24   C13  C12   122.12  3.000
 QCM  C25   C14  C15   122.07  3.000
 QCM  C15   C14  C13   119.37  3.000
 QCM  C25   C14  C13   118.56  3.000
 QCM  H151  C15  C16   119.38  3.000
 QCM  H151  C15  C14   119.38  3.000
 QCM  C16   C15  C14   121.24  3.000
 QCM  C23   C16  C17   118.89  3.000
 QCM  C17   C16  C15   122.16  3.000
 QCM  C23   C16  C15   118.93  3.000
 QCM  H172  C17  H171  105.30  3.000
 QCM  H172  C17  N18   109.15  3.000
 QCM  H171  C17  N18   111.89  3.000
 QCM  H172  C17  C16   107.47  3.000
 QCM  H171  C17  C16   108.97  3.000
 QCM  N18   C17  C16   113.63  3.000
 QCM  H192  C19  H191  106.03  3.000
 QCM  H192  C19  N18   108.07  3.000
 QCM  H191  C19  N18   111.08  3.000
 QCM  H192  C19  C20   108.05  3.000
 QCM  H191  C19  C20   110.04  3.000
 QCM  N18   C19  C20   113.25  3.000
 QCM  H203  C20  H202  107.18  3.000
 QCM  H203  C20  H201  107.90  3.000
 QCM  H202  C20  H201  108.04  3.000
 QCM  H203  C20  C19   112.75  3.000
 QCM  H202  C20  C19   110.07  3.000
 QCM  H201  C20  C19   110.72  3.000
 QCM  H212  C21  H211  105.82  3.000
 QCM  H212  C21  N18   108.06  3.000
 QCM  H211  C21  N18   111.29  3.000
 QCM  H212  C21  C22   108.07  3.000
 QCM  H211  C21  C22   110.09  3.000
 QCM  N18   C21  C22   113.17  3.000
 QCM  H222  C22  H223  107.15  3.000
 QCM  H222  C22  H221  107.95  3.000
 QCM  H223  C22  H221  108.15  3.000
 QCM  H222  C22  C21   112.62  3.000
 QCM  H223  C22  C21   110.14  3.000
 QCM  H221  C22  C21   110.66  3.000
 QCM  H231  C23  C24   119.58  3.000
 QCM  H231  C23  C16   119.15  3.000
 QCM  C24   C23  C16   121.26  3.000
 QCM  H241  C24  C23   120.24  3.000
 QCM  H241  C24  C13   119.18  3.000
 QCM  C23   C24  C13   120.58  3.000
 QCM  H251  C25  C26   120.12  3.000
 QCM  H251  C25  C14   119.01  3.000
 QCM  C26   C25  C14   120.87  3.000
 QCM  H261  C26  C25   119.67  3.000
 QCM  H261  C26  C11   119.56  3.000
 QCM  C25   C26  C11   120.77  3.000
 QCM  H281  C28  C29   118.96  3.000
 QCM  H281  C28  C06   121.29  3.000
 QCM  C29   C28  C06   119.74  3.000
 QCM  H291  C29  C28   117.59  3.000
 QCM  H291  C29  C03   120.72  3.000
 QCM  C28   C29  C03   121.67  3.000
 QCM  H071  N07  C08   116.05  3.000
 QCM  H071  N07  C06   115.60  3.000
 QCM  C08   N07  C06   128.35  3.000
 QCM  C21   N18  C19   112.12  3.000
 QCM  C19   N18  C17   110.91  3.000
 QCM  C21   N18  C17   111.96  3.000
 QCM  H301  N30  O31   113.28  3.000
 QCM  H301  N30  C02   120.76  3.000
 QCM  O31   N30  C02   118.28  3.000
 QCM  C10   O09  C08   116.89  3.000
 QCM  H311  O31  N30   105.76  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
 QCM  CONST_01  C06   C05  C04  C03     0.00   0.0  0
 QCM  CONST_02  C06   C28  C29  C03     0.00   0.0  0
 QCM  CONST_03  C28   C29  C03  C04     0.00   0.0  0
 QCM  CONST_04  C28   C06  C05  C04     0.00   0.0  0
 QCM  CONST_05  C29   C03  C04  C05     0.00   0.0  0
 QCM  CONST_06  C29   C28  C06  C05     0.00   0.0  0
 QCM  CONST_07  C24   C13  C12  C11   180.00   0.0  0
 QCM  CONST_08  C14   C13  C12  C11     0.00   0.0  0
 QCM  CONST_09  C14   C25  C26  C11     0.00   0.0  0
 QCM  CONST_10  C25   C26  C11  C12     0.00   0.0  0
 QCM  CONST_11  C23   C24  C13  C12   180.00   0.0  0
 QCM  CONST_12  C25   C14  C13  C12     0.00   0.0  0
 QCM  CONST_13  C15   C14  C13  C12   180.00   0.0  0
 QCM  CONST_14  C26   C11  C12  C13     0.00   0.0  0
 QCM  CONST_15  C16   C23  C24  C13     0.00   0.0  0
 QCM  CONST_16  C26   C25  C14  C13     0.00   0.0  0
 QCM  CONST_17  C16   C15  C14  C13     0.00   0.0  0
 QCM  CONST_18  C23   C24  C13  C14     0.00   0.0  0
 QCM  CONST_19  C23   C16  C15  C14     0.00   0.0  0
 QCM  CONST_20  C24   C13  C14  C15     0.00   0.0  0
 QCM  CONST_21  C26   C25  C14  C15   180.00   0.0  0
 QCM  CONST_22  C24   C23  C16  C15     0.00   0.0  0
 QCM  CONST_23  C25   C14  C15  C16   180.00   0.0  0
 QCM  CONST_24  C25   C14  C13  C24   180.00   0.0  0
 QCM  CONST_25  C05   C04  C03  C02   180.00   0.0  0
 QCM  CONST_26  C28   C29  C03  C02   180.00   0.0  0
 QCM  CONST_27  N07   C06  C05  C04   180.00   0.0  0
 QCM  CONST_28  C13   C12  C11  C10   180.00   0.0  0
 QCM  CONST_29  C25   C26  C11  C10   180.00   0.0  0
 QCM  CONST_30  C17   C16  C15  C14   180.00   0.0  0
 QCM  CONST_31  C24   C23  C16  C17   180.00   0.0  0
 QCM  CONST_32  N07   C06  C28  C29   180.00   0.0  0
 QCM  CONST_33  H051  C05  C04  C03   180.00   0.0  0
 QCM  CONST_34  H281  C28  C29  C03   180.00   0.0  0
 QCM  CONST_35  H291  C29  C03  C04   180.00   0.0  0
 QCM  CONST_36  H041  C04  C05  C06   180.00   0.0  0
 QCM  CONST_37  H251  C25  C26  C11   180.00   0.0  0
 QCM  CONST_38  H261  C26  C11  C12   180.00   0.0  0
 QCM  CONST_39  H241  C24  C13  C12     0.00   0.0  0
 QCM  CONST_40  H231  C23  C24  C13   180.00   0.0  0
 QCM  CONST_41  H151  C15  C14  C13   180.00   0.0  0
 QCM  CONST_42  H121  C12  C13  C14   180.00   0.0  0
 QCM  CONST_43  C08   N07  C06  C05   180.00   0.0  0
 QCM  CONST_44  C28   C06  N07  C08     0.00   0.0  0
 QCM  CONST_45  H071  N07  C06  C05     0.00   0.0  0
 QCM  CONST_46  O31   N30  C02  C03   180.00   0.0  0
 QCM  CONST_47  O27   C08  N07  C06     0.00   0.0  0
 QCM  CONST_48  O09   C08  N07  C06   180.00   0.0  0
 QCM  CONST_50  O31   N30  C02  O01     0.00   0.0  0
 QCM  Var_01    N30   C02  C03  C04   156.28  30.0  2
 QCM  Var_02    O09   C10  C11  C12  -110.78  30.0  3
 QCM  Var_03    N18   C17  C16  C15    23.63  30.0  2
 QCM  Var_04    C11   C10  O09  C08  -177.90  30.0  3
 QCM  Var_05    C21   N18  C17  C16  -158.76  30.0  3
 QCM  Var_06    N07   C08  O09  C10   179.39  30.0  1
 QCM  Var_07    C22   C21  N18  C17    75.32  30.0  2
 QCM  Var_08    C20   C19  N18  C17  -158.82  30.0  3
 QCM  Var_09    H221  C22  C21  N18    58.09  30.0  3
 QCM  Var_10    H201  C20  C19  N18    59.16  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
 QCM  plan-1  C02   0.020
 QCM  plan-1  C03   0.020
 QCM  plan-1  C04   0.020
 QCM  plan-1  C05   0.020
 QCM  plan-1  C06   0.020
 QCM  plan-1  C28   0.020
 QCM  plan-1  C29   0.020
 QCM  plan-1  N07   0.020
 QCM  plan-1  H041  0.020
 QCM  plan-1  H051  0.020
 QCM  plan-1  H281  0.020
 QCM  plan-1  H291  0.020
 QCM  plan-2  C10   0.020
 QCM  plan-2  C11   0.020
 QCM  plan-2  C12   0.020
 QCM  plan-2  C13   0.020
 QCM  plan-2  C14   0.020
 QCM  plan-2  C15   0.020
 QCM  plan-2  C16   0.020
 QCM  plan-2  C17   0.020
 QCM  plan-2  C23   0.020
 QCM  plan-2  C24   0.020
 QCM  plan-2  C25   0.020
 QCM  plan-2  C26   0.020
 QCM  plan-2  H121  0.020
 QCM  plan-2  H151  0.020
 QCM  plan-2  H231  0.020
 QCM  plan-2  H241  0.020
 QCM  plan-2  H251  0.020
 QCM  plan-2  H261  0.020
 QCM  plan-3  C02   0.020
 QCM  plan-3  C03   0.020
 QCM  plan-3  N30   0.020
 QCM  plan-3  O01   0.020
 QCM  plan-3  O31   0.020
 QCM  plan-3  H301  0.020
 QCM  plan-4  C06   0.020
 QCM  plan-4  C08   0.020
 QCM  plan-4  N07   0.020
 QCM  plan-4  H071  0.020
 QCM  plan-5  C08   0.020
 QCM  plan-5  N07   0.020
 QCM  plan-5  O09   0.020
 QCM  plan-5  O27   0.020

