# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:53:06 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3
#
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
 P51  P51  2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol  ligand  61  30  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P51
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
 P51  C01   C  CR6   0  -0.122   -1.8474   0.6971  -0.0665
 P51  C04   C  CSP   0   0.200   -3.2685   0.6029  -0.0485
 P51  C05   C  CSP   0   0.032   -4.4684   0.5054  -0.0279
 P51  C06   C  CH2   0  -0.407   -5.9204   0.4227  -0.0208
 P51  O     O  O2    0  -0.473   -6.2799  -0.9248  -0.2603
 P51  C07   C  CR6   0   0.385   -7.5961  -1.2328  -0.3055
 P51  C1    C  CR6   0  -0.036    0.2964  -0.1515  -0.8133
 P51  N1    N  NT    0  -0.498    2.3493  -1.4868  -0.9973
 P51  O1    O  OH1   0  -0.623    2.2801   0.9623  -0.0983
 P51  C02   C  CR16  0  -0.268   -1.1975   1.7213   0.6226
 P51  C2    C  CH2   0  -0.324    1.1068  -1.1003  -1.6576
 P51  N2    N  NT    0  -0.424    5.7245  -3.5206   0.6643
 P51  C03   C  CH2   0  -0.273    3.2866  -2.1058  -1.9241
 P51  C3    C  CR16  0  -0.341   -1.0814  -0.2331  -0.7748
 P51  C4    C  CR6   0  -0.346    0.1835   1.7956   0.6029
 P51  C7    C  CR6   0   0.416    0.9546   0.8721  -0.1051
 P51  C8    C  CH2   0  -0.479    4.6183  -2.4043  -1.2581
 P51  C10   C  CH1   0  -0.022    4.4549  -3.3045  -0.0316
 P51  C11   C  CH2   0  -0.278    5.5711  -4.4203   1.8034
 P51  C12   C  CH3   0  -0.694    6.8496  -4.6653   2.5894
 P51  C13   C  CH2   0  -0.336    6.8241  -3.9004  -0.2133
 P51  C14   C  CH3   0  -0.682    6.6754  -5.2206  -0.9679
 P51  C15   C  CH2   0  -0.463    3.4155  -2.6539   0.8851
 P51  C16   C  CH2   0  -0.283    2.1199  -2.3554   0.1520
 P51  I2    I  I     0   0.062    1.1616   3.3189   1.6630
 P51  C08   C  CR16  0  -0.342   -7.9002  -2.5731  -0.5505
 P51  C09   C  CR16  0  -0.240   -9.2201  -2.9830  -0.6129
 P51  C17   C  CR16  0  -0.280  -10.2554  -2.0705  -0.4333
 P51  C18   C  CR16  0  -0.241   -9.9468  -0.7421  -0.1912
 P51  C     C  CR16  0  -0.376   -8.6248  -0.3124  -0.1257
 P51  H02   H  HCR6  0   0.281   -1.7794   2.4462   1.1754
 P51  H3    H  HCR6  0   0.266   -1.5780  -1.0313  -1.3127
 P51  H061  H  HCH2  0   0.267   -6.3058   0.7688   0.9454
 P51  H062  H  HCH2  0   0.266   -6.3345   1.0835  -0.7915
 P51  H08   H  HCR6  0   0.264   -7.0958  -3.2844  -0.6906
 P51  H     H  HCR6  0   0.285   -8.4271   0.7341   0.0633
 P51  H21C  H  HCH2  0   0.251    0.5002  -1.9723  -1.9373
 P51  H22C  H  HCH2  0   0.279    1.3764  -0.5955  -2.5907
 P51  H031  H  HCH2  0   0.214    2.8617  -3.0351  -2.3343
 P51  H032  H  HCH2  0   0.254    3.4408  -1.4287  -2.7659
 P51  H161  H  HCH2  0   0.257    1.4213  -1.8697   0.8364
 P51  H162  H  HCH2  0   0.222    1.6433  -3.2940  -0.1710
 P51  H1    H  HOH1  0   0.471    2.6265   0.0830  -0.4494
 P51  H10   H  HCH1  0   0.186    4.0295  -4.2651  -0.3790
 P51  H111  H  HCH2  0   0.234    4.8573  -3.9734   2.4954
 P51  H112  H  HCH2  0   0.186    5.1363  -5.3902   1.5105
 P51  H131  H  HCH2  0   0.241    6.9935  -3.0953  -0.9295
 P51  H132  H  HCH2  0   0.244    7.7374  -3.9313   0.3824
 P51  H81C  H  HCH2  0   0.248    5.2531  -2.8706  -2.0130
 P51  H82C  H  HCH2  0   0.231    5.1010  -1.4684  -0.9591
 P51  H151  H  HCH2  0   0.249    3.1619  -3.2953   1.7293
 P51  H152  H  HCH2  0   0.225    3.8300  -1.7283   1.2973
 P51  H121  H  HCH3  0   0.226    7.5759  -5.2767   2.0541
 P51  H122  H  HCH3  0   0.224    7.3310  -3.7245   2.8608
 P51  H123  H  HCH3  0   0.237    6.6050  -5.1929   3.5116
 P51  H141  H  HCH3  0   0.230    7.5536  -5.3900  -1.5926
 P51  H142  H  HCH3  0   0.224    6.5849  -6.0735  -0.2935
 P51  H143  H  HCH3  0   0.222    5.8034  -5.2232  -1.6237
 P51  H09   H  HCR6  0   0.259   -9.4416  -4.0250  -0.8043
 P51  H17   H  HCR6  0   0.254  -11.2865  -2.3937  -0.4835
 P51  H18   H  HCR6  0   0.261  -10.7387  -0.0181  -0.0493

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
 P51  C01  C04   single    1.424  0.020  1.424
 P51  C01  C02   aromatic  1.395  0.020  1.395
 P51  C01  C3    aromatic  1.398  0.020  1.398
 P51  C04  C05   triple    1.204  0.020  1.204
 P51  C05  C06   single    1.454  0.020  1.454
 P51  C06  O     single    1.415  0.020  1.415
 P51  O    C07   single    1.353  0.020  1.353
 P51  C07  C08   aromatic  1.396  0.020  1.396
 P51  C07  C     aromatic  1.392  0.020  1.392
 P51  C1   C2    single    1.507  0.020  1.507
 P51  C1   C3    aromatic  1.381  0.020  1.381
 P51  C1   C7    aromatic  1.408  0.020  1.408
 P51  N1   C2    single    1.459  0.020  1.459
 P51  N1   C03   single    1.456  0.020  1.456
 P51  N1   C16   single    1.459  0.020  1.459
 P51  O1   C7    single    1.329  0.020  1.329
 P51  C02  C4    aromatic  1.383  0.020  1.383
 P51  N2   C10   single    1.464  0.020  1.464
 P51  N2   C11   single    1.460  0.020  1.460
 P51  N2   C13   single    1.457  0.020  1.457
 P51  C03  C8    single    1.519  0.020  1.519
 P51  C4   C7    aromatic  1.396  0.020  1.396
 P51  C4   I2    single    2.098  0.020  2.098
 P51  C8   C10   single    1.530  0.020  1.530
 P51  C10  C15   single    1.531  0.020  1.531
 P51  C11  C12   single    1.521  0.020  1.521
 P51  C13  C14   single    1.528  0.020  1.528
 P51  C15  C16   single    1.518  0.020  1.518
 P51  C08  C09   aromatic  1.384  0.020  1.384
 P51  C09  C17   aromatic  1.392  0.020  1.392
 P51  C17  C18   aromatic  1.385  0.020  1.385
 P51  C18  C     aromatic  1.392  0.020  1.392
 P51  C02  H02   single    0.930  0.020  1.080
 P51  C3   H3    single    0.930  0.020  1.080
 P51  C06  H061  single    0.970  0.020  1.090
 P51  C06  H062  single    0.970  0.020  1.090
 P51  C08  H08   single    0.930  0.020  1.080
 P51  C    H     single    0.930  0.020  1.080
 P51  C2   H21C  single    0.970  0.020  1.090
 P51  C2   H22C  single    0.970  0.020  1.090
 P51  C03  H031  single    0.970  0.020  1.090
 P51  C03  H032  single    0.970  0.020  1.090
 P51  C16  H161  single    0.970  0.020  1.090
 P51  C16  H162  single    0.970  0.020  1.090
 P51  O1   H1    single    0.850  0.020  0.980
 P51  C10  H10   single    0.970  0.020  1.090
 P51  C11  H111  single    0.970  0.020  1.090
 P51  C11  H112  single    0.970  0.020  1.090
 P51  C13  H131  single    0.970  0.020  1.090
 P51  C13  H132  single    0.970  0.020  1.090
 P51  C8   H81C  single    0.970  0.020  1.090
 P51  C8   H82C  single    0.970  0.020  1.090
 P51  C15  H151  single    0.970  0.020  1.090
 P51  C15  H152  single    0.970  0.020  1.090
 P51  C12  H121  single    0.970  0.020  1.090
 P51  C12  H122  single    0.970  0.020  1.090
 P51  C12  H123  single    0.970  0.020  1.090
 P51  C14  H141  single    0.970  0.020  1.090
 P51  C14  H142  single    0.970  0.020  1.090
 P51  C14  H143  single    0.970  0.020  1.090
 P51  C09  H09   single    0.930  0.020  1.080
 P51  C17  H17   single    0.930  0.020  1.080
 P51  C18  H18   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
 P51  C3    C01  C02   118.92  3.000
 P51  C3    C01  C04   120.61  3.000
 P51  C02   C01  C04   120.47  3.000
 P51  C05   C04  C01   180.00  3.000
 P51  C06   C05  C04   180.00  3.000
 P51  H062  C06  H061  107.25  3.000
 P51  H062  C06  O     111.04  3.000
 P51  H061  C06  O     111.13  3.000
 P51  H062  C06  C05   109.83  3.000
 P51  H061  C06  C05   109.71  3.000
 P51  O     C06  C05   107.88  3.000
 P51  C07   O    C06   118.01  3.000
 P51  C     C07  C08   119.77  3.000
 P51  C     C07  O     124.35  3.000
 P51  C08   C07  O     115.88  3.000
 P51  C7    C1   C3    119.70  3.000
 P51  C7    C1   C2    119.22  3.000
 P51  C3    C1   C2    121.01  3.000
 P51  C16   N1   C03   110.46  3.000
 P51  C16   N1   C2    112.36  3.000
 P51  C03   N1   C2    111.88  3.000
 P51  H1    O1   C7    106.37  3.000
 P51  H02   C02  C4    120.57  3.000
 P51  H02   C02  C01   119.60  3.000
 P51  C4    C02  C01   119.83  3.000
 P51  H22C  C2   H21C  106.57  3.000
 P51  H22C  C2   N1    107.34  3.000
 P51  H21C  C2   N1    112.03  3.000
 P51  H22C  C2   C1    108.65  3.000
 P51  H21C  C2   C1    110.22  3.000
 P51  N1    C2   C1    111.79  3.000
 P51  C13   N2   C11   112.87  3.000
 P51  C13   N2   C10   113.99  3.000
 P51  C11   N2   C10   111.76  3.000
 P51  H032  C03  H031  106.91  3.000
 P51  H032  C03  C8    109.66  3.000
 P51  H031  C03  C8    109.62  3.000
 P51  H032  C03  N1    108.55  3.000
 P51  H031  C03  N1    110.33  3.000
 P51  C8    C03  N1    111.65  3.000
 P51  H3    C3   C1    119.16  3.000
 P51  H3    C3   C01   119.40  3.000
 P51  C1    C3   C01   121.44  3.000
 P51  I2    C4   C7    118.63  3.000
 P51  I2    C4   C02   119.82  3.000
 P51  C7    C4   C02   121.55  3.000
 P51  C4    C7   O1    120.24  3.000
 P51  C4    C7   C1    118.54  3.000
 P51  O1    C7   C1    121.22  3.000
 P51  H82C  C8   H81C  107.33  3.000
 P51  H82C  C8   C10   109.33  3.000
 P51  H81C  C8   C10   111.43  3.000
 P51  H82C  C8   C03   109.78  3.000
 P51  H81C  C8   C03   106.91  3.000
 P51  C10   C8   C03   111.93  3.000
 P51  H10   C10  C15   107.21  3.000
 P51  H10   C10  C8    107.46  3.000
 P51  C15   C10  C8    107.61  3.000
 P51  H10   C10  N2    110.76  3.000
 P51  C15   C10  N2    111.52  3.000
 P51  C8    C10  N2    112.04  3.000
 P51  H112  C11  H111  105.73  3.000
 P51  H112  C11  C12   109.09  3.000
 P51  H111  C11  C12   106.77  3.000
 P51  H112  C11  N2    112.11  3.000
 P51  H111  C11  N2    108.15  3.000
 P51  C12   C11  N2    114.47  3.000
 P51  H123  C12  H122  107.81  3.000
 P51  H123  C12  H121  107.07  3.000
 P51  H122  C12  H121  108.17  3.000
 P51  H123  C12  C11   109.06  3.000
 P51  H122  C12  C11   111.14  3.000
 P51  H121  C12  C11   113.38  3.000
 P51  H132  C13  H131  104.45  3.000
 P51  H132  C13  C14   109.08  3.000
 P51  H131  C13  C14   109.18  3.000
 P51  H132  C13  N2    108.07  3.000
 P51  H131  C13  N2    108.67  3.000
 P51  C14   C13  N2    116.69  3.000
 P51  H143  C14  H142  107.66  3.000
 P51  H143  C14  H141  107.39  3.000
 P51  H142  C14  H141  107.42  3.000
 P51  H143  C14  C13   112.13  3.000
 P51  H142  C14  C13   112.22  3.000
 P51  H141  C14  C13   109.79  3.000
 P51  H152  C15  H151  107.10  3.000
 P51  H152  C15  C16   109.79  3.000
 P51  H151  C15  C16   106.93  3.000
 P51  H152  C15  C10   109.13  3.000
 P51  H151  C15  C10   111.82  3.000
 P51  C16   C15  C10   111.95  3.000
 P51  H162  C16  H161  106.62  3.000
 P51  H162  C16  C15   110.09  3.000
 P51  H161  C16  C15   109.32  3.000
 P51  H162  C16  N1    110.15  3.000
 P51  H161  C16  N1    109.24  3.000
 P51  C15   C16  N1    111.31  3.000
 P51  H08   C08  C09   120.54  3.000
 P51  H08   C08  C07   119.44  3.000
 P51  C09   C08  C07   120.01  3.000
 P51  H09   C09  C17   120.13  3.000
 P51  H09   C09  C08   119.24  3.000
 P51  C17   C09  C08   120.64  3.000
 P51  H17   C17  C18   120.47  3.000
 P51  H17   C17  C09   120.48  3.000
 P51  C18   C17  C09   119.06  3.000
 P51  H18   C18  C     118.83  3.000
 P51  H18   C18  C17   120.10  3.000
 P51  C     C18  C17   121.07  3.000
 P51  H     C    C18   118.72  3.000
 P51  H     C    C07   121.82  3.000
 P51  C18   C    C07   119.46  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
 P51  CONST_01  C7    C4   C02  C01     0.00   0.0  0
 P51  CONST_02  C7    C1   C3   C01     0.00   0.0  0
 P51  CONST_03  C17   C09  C08  C07     0.00   0.0  0
 P51  CONST_04  C17   C18  C    C07     0.00   0.0  0
 P51  CONST_05  C02   C01  C3   C1      0.00   0.0  0
 P51  CONST_06  C02   C4   C7   C1      0.00   0.0  0
 P51  CONST_07  C4    C02  C01  C3      0.00   0.0  0
 P51  CONST_08  C4    C7   C1   C3      0.00   0.0  0
 P51  CONST_09  C18   C    C07  C08     0.00   0.0  0
 P51  CONST_10  C18   C17  C09  C08     0.00   0.0  0
 P51  CONST_11  C     C07  C08  C09     0.00   0.0  0
 P51  CONST_12  C     C18  C17  C09     0.00   0.0  0
 P51  CONST_13  I2    C4   C02  C01   180.00   0.0  0
 P51  CONST_14  C2    C1   C3   C01   180.00   0.0  0
 P51  CONST_15  C4    C02  C01  C04   180.00   0.0  0
 P51  CONST_16  C1    C3   C01  C04   180.00   0.0  0
 P51  CONST_17  C09   C08  C07  O     180.00   0.0  0
 P51  CONST_18  C18   C    C07  O     180.00   0.0  0
 P51  CONST_19  I2    C4   C7   C1    180.00   0.0  0
 P51  CONST_20  C3    C1   C7   O1    180.00   0.0  0
 P51  CONST_21  C02   C4   C7   O1    180.00   0.0  0
 P51  CONST_22  C4    C7   C1   C2    180.00   0.0  0
 P51  CONST_23  H09   C09  C08  C07   180.00   0.0  0
 P51  CONST_24  H18   C18  C    C07   180.00   0.0  0
 P51  CONST_25  H3    C3   C01  C02   180.00   0.0  0
 P51  CONST_26  H02   C02  C01  C3    180.00   0.0  0
 P51  CONST_27  H     C    C07  C08   180.00   0.0  0
 P51  CONST_28  H17   C17  C09  C08   180.00   0.0  0
 P51  CONST_29  H08   C08  C09  C17   180.00   0.0  0
 P51  Var_01    C10   C8   C03  N1     57.23  30.0  1
 P51  Var_02    C10   C15  C16  N1    -57.74  30.0  1
 P51  Var_03    C15   C16  N1   C03    58.77  30.0  1
 P51  Var_04    C16   N1   C03  C8    -58.60  30.0  1
 P51  Var_05    C03   N1   C2   C1   -164.98  30.0  2
 P51  Var_06    C3    C1   C2   N1   -142.36  30.0  2
 P51  Var_07    C08   C07  O    C06   179.71  30.0  2
 P51  Var_08    C12   C11  N2   C10  -178.80  30.0  3
 P51  Var_09    C14   C13  N2   C10   -62.70  30.0  3
 P51  Var_10    H061  C06  O    C07    60.13  30.0  1
 P51  Var_11    O     C06  C05  C04   142.87  30.0  3
 P51  Var_12    H121  C12  C11  N2    -71.01  30.0  3
 P51  Var_13    H141  C14  C13  N2    179.61  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 P51  chir_01  C10  N2  C8  C15  positiv

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
 P51  plan-1  C01  0.020
 P51  plan-1  C04  0.020
 P51  plan-1  C05  0.020
 P51  plan-1  C1   0.020
 P51  plan-1  O1   0.020
 P51  plan-1  C02  0.020
 P51  plan-1  C2   0.020
 P51  plan-1  C3   0.020
 P51  plan-1  C4   0.020
 P51  plan-1  C7   0.020
 P51  plan-1  I2   0.020
 P51  plan-1  H02  0.020
 P51  plan-1  H3   0.020
 P51  plan-2  O    0.020
 P51  plan-2  C07  0.020
 P51  plan-2  C08  0.020
 P51  plan-2  C09  0.020
 P51  plan-2  C17  0.020
 P51  plan-2  C18  0.020
 P51  plan-2  C    0.020
 P51  plan-2  H08  0.020
 P51  plan-2  H    0.020
 P51  plan-2  H09  0.020
 P51  plan-2  H17  0.020
 P51  plan-2  H18  0.020

