# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 07:17:21 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
#
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
 KU8  KU8  4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one  ligand  49  28  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KU8
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
 KU8  C1N   C  CH2   0  -0.336  -4.3780  -0.9198  -1.8967
 KU8  C1K   C  CH2   0  -0.435  -5.7741  -0.3882  -1.5882
 KU8  C1L   C  CH2   0  -0.311  -6.5398  -1.2186  -0.5612
 KU8  N1R   N  NH1   0  -0.583  -5.8606  -1.5320   0.6833
 KU8  C1M   C  CH2   0  -0.325  -4.7142  -2.4044   0.5539
 KU8  C1O   C  CH2   0  -0.302  -3.3694  -1.7403   0.2412
 KU8  N2B   N  NT    0  -0.432  -3.4535  -0.7158  -0.7897
 KU8  C1T   C  C     0   0.531  -2.7917   0.4525  -0.7238
 KU8  O1A   O  O     0  -0.488  -2.9553   1.3689  -1.5182
 KU8  C1W   C  CR6   0  -0.278  -1.7631   0.6057   0.3567
 KU8  C1J   C  CR16  0  -0.274  -0.5748  -0.1162   0.3293
 KU8  C1V   C  CR6   0   0.533  -1.9212   1.5632   1.3429
 KU8  F1C   F  F     0  -0.304  -3.0713   2.2531   1.3927
 KU8  C1G   C  CR16  0  -0.398  -0.9497   1.8071   2.2916
 KU8  C1F   C  CR16  0  -0.288   0.2302   1.0806   2.2356
 KU8  C1U   C  CR6   0   0.158   0.4328   0.1134   1.2570
 KU8  C1P   C  CH2   0  -0.616   1.7202  -0.6544   1.1968
 KU8  C1X   C  CR6   0   0.194   2.7698  -0.0118   0.3294
 KU8  C1Z   C  CR66  0   0.117   4.0815  -0.6150   0.2062
 KU8  C1H   C  CR16  0  -0.335   4.4425  -1.7950   0.8682
 KU8  C1D   C  CR16  0  -0.225   5.7100  -2.3163   0.7116
 KU8  C1E   C  CR16  0  -0.245   6.6453  -1.6774  -0.1055
 KU8  C1I   C  CR16  0  -0.273   6.3051  -0.5160  -0.7663
 KU8  C2A   C  CR66  0  -0.055   5.0255   0.0188  -0.6130
 KU8  C1Y   C  CR6   0   0.510   4.6584   1.2520  -1.3081
 KU8  O1B   O  O     0  -0.472   5.3995   1.8877  -2.0449
 KU8  N1S   N  NR16  0  -0.508   3.3814   1.6563  -1.0640
 KU8  N1Q   N  N     0  -0.221   2.4637   1.0709  -0.2873
 KU8  H1N   H  HCH2  0   0.253  -4.4073  -1.9870  -2.1268
 KU8  H1NA  H  HCH2  0   0.264  -3.9774  -0.4245  -2.7792
 KU8  H1K   H  HCH2  0   0.231  -5.6881   0.6482  -1.2517
 KU8  H1KA  H  HCH2  0   0.230  -6.3545  -0.3630  -2.5150
 KU8  H1L   H  HCH2  0   0.235  -7.4744  -0.7069  -0.3188
 KU8  H1LA  H  HCH2  0   0.220  -6.8261  -2.1701  -1.0197
 KU8  HN1R  H  HNH1  0   0.341  -5.6272  -0.6908   1.1958
 KU8  H1M   H  HCH2  0   0.247  -4.5633  -2.9618   1.4835
 KU8  H1MA  H  HCH2  0   0.234  -4.9498  -3.1555  -0.2032
 KU8  H1O   H  HCH2  0   0.259  -2.9907  -1.2820   1.1533
 KU8  H1OA  H  HCH2  0   0.245  -2.6539  -2.5195  -0.0410
 KU8  H1J   H  HCR6  0   0.268  -0.4360  -0.8739  -0.4337
 KU8  H1G   H  HCR6  0   0.282  -1.1112   2.5503   3.0611
 KU8  H1F   H  HCR6  0   0.265   1.0001   1.2703   2.9733
 KU8  H1P   H  HCH2  0   0.284   2.1242  -0.7729   2.2062
 KU8  H1PA  H  HCH2  0   0.285   1.5374  -1.6688   0.8301
 KU8  H1H   H  HCR6  0   0.276   3.7348  -2.3059   1.5063
 KU8  H1D   H  HCR6  0   0.276   5.9808  -3.2285   1.2261
 KU8  H1E   H  HCR6  0   0.273   7.6368  -2.0944  -0.2191
 KU8  H1I   H  HCR6  0   0.272   7.0225  -0.0167  -1.4031
 KU8  HN1S  H  HNR6  0   0.422   3.0614   2.5039  -1.5117

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
 KU8  C1N  C1K   single    1.525  0.020  1.525
 KU8  C1N  N2B   single    1.457  0.020  1.457
 KU8  C1K  C1L   single    1.527  0.020  1.527
 KU8  C1L  N1R   single    1.452  0.020  1.452
 KU8  N1R  C1M   single    1.446  0.020  1.446
 KU8  C1M  C1O   single    1.532  0.020  1.532
 KU8  C1O  N2B   single    1.456  0.020  1.456
 KU8  N2B  C1T   single    1.344  0.020  1.344
 KU8  C1T  O1A   double    1.224  0.020  1.224
 KU8  C1T  C1W   single    1.500  0.020  1.500
 KU8  C1W  C1J   aromatic  1.391  0.020  1.391
 KU8  C1W  C1V   aromatic  1.384  0.020  1.384
 KU8  C1J  C1U   aromatic  1.389  0.020  1.389
 KU8  C1V  F1C   single    1.342  0.020  1.342
 KU8  C1V  C1G   aromatic  1.380  0.020  1.380
 KU8  C1G  C1F   aromatic  1.387  0.020  1.387
 KU8  C1F  C1U   aromatic  1.391  0.020  1.391
 KU8  C1U  C1P   single    1.500  0.020  1.500
 KU8  C1P  C1X   single    1.506  0.020  1.506
 KU8  C1X  C1Z   single    1.449  0.020  1.449
 KU8  C1X  N1Q   double    1.283  0.020  1.283
 KU8  C1Z  C1H   aromatic  1.400  0.020  1.400
 KU8  C1Z  C2A   aromatic  1.401  0.020  1.401
 KU8  C1H  C1D   aromatic  1.379  0.020  1.379
 KU8  C1D  C1E   aromatic  1.397  0.020  1.397
 KU8  C1E  C1I   aromatic  1.379  0.020  1.379
 KU8  C1I  C2A   aromatic  1.395  0.020  1.395
 KU8  C2A  C1Y   single    1.462  0.020  1.462
 KU8  C1Y  O1B   double    1.223  0.020  1.223
 KU8  C1Y  N1S   single    1.362  0.020  1.362
 KU8  N1S  N1Q   single    1.337  0.020  1.337
 KU8  C1N  H1N   single    0.970  0.020  1.090
 KU8  C1N  H1NA  single    0.970  0.020  1.090
 KU8  C1K  H1K   single    0.970  0.020  1.090
 KU8  C1K  H1KA  single    0.970  0.020  1.090
 KU8  C1L  H1L   single    0.970  0.020  1.090
 KU8  C1L  H1LA  single    0.970  0.020  1.090
 KU8  N1R  HN1R  single    0.890  0.020  1.040
 KU8  C1M  H1M   single    0.970  0.020  1.090
 KU8  C1M  H1MA  single    0.970  0.020  1.090
 KU8  C1O  H1O   single    0.970  0.020  1.090
 KU8  C1O  H1OA  single    0.970  0.020  1.090
 KU8  C1J  H1J   single    0.930  0.020  1.080
 KU8  C1G  H1G   single    0.930  0.020  1.080
 KU8  C1F  H1F   single    0.930  0.020  1.080
 KU8  C1P  H1P   single    0.970  0.020  1.090
 KU8  C1P  H1PA  single    0.970  0.020  1.090
 KU8  C1H  H1H   single    0.930  0.020  1.080
 KU8  C1D  H1D   single    0.930  0.020  1.080
 KU8  C1E  H1E   single    0.930  0.020  1.080
 KU8  C1I  H1I   single    0.930  0.020  1.080
 KU8  N1S  HN1S  single    0.860  0.020  1.020

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
 KU8  H1NA  C1N  H1N  106.48  3.000
 KU8  H1NA  C1N  N2B  108.59  3.000
 KU8  H1N   C1N  N2B  108.30  3.000
 KU8  H1NA  C1N  C1K  110.01  3.000
 KU8  H1N   C1N  C1K  111.01  3.000
 KU8  N2B   C1N  C1K  112.23  3.000
 KU8  H1KA  C1K  H1K  106.31  3.000
 KU8  H1KA  C1K  C1L  108.45  3.000
 KU8  H1K   C1K  C1L  110.37  3.000
 KU8  H1KA  C1K  C1N  108.80  3.000
 KU8  H1K   C1K  C1N  108.70  3.000
 KU8  C1L   C1K  C1N  113.92  3.000
 KU8  H1LA  C1L  H1L  106.04  3.000
 KU8  H1LA  C1L  N1R  107.09  3.000
 KU8  H1L   C1L  N1R  108.12  3.000
 KU8  H1LA  C1L  C1K  108.80  3.000
 KU8  H1L   C1L  C1K  108.87  3.000
 KU8  N1R   C1L  C1K  117.35  3.000
 KU8  HN1R  N1R  C1M  111.33  3.000
 KU8  HN1R  N1R  C1L  111.25  3.000
 KU8  C1M   N1R  C1L  115.11  3.000
 KU8  H1MA  C1M  H1M  105.57  3.000
 KU8  H1MA  C1M  C1O  110.24  3.000
 KU8  H1M   C1M  C1O  105.85  3.000
 KU8  H1MA  C1M  N1R  107.81  3.000
 KU8  H1M   C1M  N1R  109.91  3.000
 KU8  C1O   C1M  N1R  116.90  3.000
 KU8  H1OA  C1O  H1O  106.75  3.000
 KU8  H1OA  C1O  N2B  110.86  3.000
 KU8  H1O   C1O  N2B  108.49  3.000
 KU8  H1OA  C1O  C1M  108.53  3.000
 KU8  H1O   C1O  C1M  108.47  3.000
 KU8  N2B   C1O  C1M  113.50  3.000
 KU8  C1T   N2B  C1O  123.26  3.000
 KU8  C1T   N2B  C1N  118.13  3.000
 KU8  C1O   N2B  C1N  118.44  3.000
 KU8  C1W   C1T  O1A  118.87  3.000
 KU8  C1W   C1T  N2B  117.50  3.000
 KU8  O1A   C1T  N2B  123.58  3.000
 KU8  C1V   C1W  C1J  118.09  3.000
 KU8  C1V   C1W  C1T  120.39  3.000
 KU8  C1J   C1W  C1T  121.26  3.000
 KU8  H1J   C1J  C1U  119.52  3.000
 KU8  H1J   C1J  C1W  119.08  3.000
 KU8  C1U   C1J  C1W  121.40  3.000
 KU8  C1G   C1V  F1C  119.15  3.000
 KU8  C1G   C1V  C1W  122.15  3.000
 KU8  F1C   C1V  C1W  118.69  3.000
 KU8  H1G   C1G  C1F  121.03  3.000
 KU8  H1G   C1G  C1V  120.36  3.000
 KU8  C1F   C1G  C1V  118.60  3.000
 KU8  H1F   C1F  C1U  119.84  3.000
 KU8  H1F   C1F  C1G  119.05  3.000
 KU8  C1U   C1F  C1G  121.11  3.000
 KU8  C1P   C1U  C1F  120.61  3.000
 KU8  C1P   C1U  C1J  120.74  3.000
 KU8  C1F   C1U  C1J  118.64  3.000
 KU8  H1PA  C1P  H1P  105.70  3.000
 KU8  H1PA  C1P  C1X  108.61  3.000
 KU8  H1P   C1P  C1X  108.69  3.000
 KU8  H1PA  C1P  C1U  110.16  3.000
 KU8  H1P   C1P  C1U  109.60  3.000
 KU8  C1X   C1P  C1U  113.76  3.000
 KU8  N1Q   C1X  C1Z  121.77  3.000
 KU8  N1Q   C1X  C1P  118.08  3.000
 KU8  C1Z   C1X  C1P  120.15  3.000
 KU8  C2A   C1Z  C1H  118.93  3.000
 KU8  C2A   C1Z  C1X  118.11  3.000
 KU8  C1H   C1Z  C1X  122.96  3.000
 KU8  H1H   C1H  C1D  119.33  3.000
 KU8  H1H   C1H  C1Z  120.56  3.000
 KU8  C1D   C1H  C1Z  120.11  3.000
 KU8  H1D   C1D  C1E  119.76  3.000
 KU8  H1D   C1D  C1H  119.65  3.000
 KU8  C1E   C1D  C1H  120.59  3.000
 KU8  H1E   C1E  C1I  120.04  3.000
 KU8  H1E   C1E  C1D  119.93  3.000
 KU8  C1I   C1E  C1D  120.03  3.000
 KU8  H1I   C1I  C2A  119.75  3.000
 KU8  H1I   C1I  C1E  120.49  3.000
 KU8  C2A   C1I  C1E  119.77  3.000
 KU8  C1Y   C2A  C1I  120.08  3.000
 KU8  C1Y   C2A  C1Z  119.35  3.000
 KU8  C1I   C2A  C1Z  120.57  3.000
 KU8  N1S   C1Y  O1B  121.46  3.000
 KU8  N1S   C1Y  C2A  113.61  3.000
 KU8  O1B   C1Y  C2A  124.92  3.000
 KU8  HN1S  N1S  N1Q  114.03  3.000
 KU8  HN1S  N1S  C1Y  117.81  3.000
 KU8  N1Q   N1S  C1Y  128.16  3.000
 KU8  N1S   N1Q  C1X  119.00  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
 KU8  CONST_01  C1F   C1U  C1J  C1W    0.00   0.0  0
 KU8  CONST_02  C1F   C1G  C1V  C1W    0.00   0.0  0
 KU8  CONST_03  C1G   C1V  C1W  C1J    0.00   0.0  0
 KU8  CONST_04  C1G   C1F  C1U  C1J    0.00   0.0  0
 KU8  CONST_05  C1U   C1J  C1W  C1V    0.00   0.0  0
 KU8  CONST_06  C1U   C1F  C1G  C1V    0.00   0.0  0
 KU8  CONST_07  C1E   C1D  C1H  C1Z    0.00   0.0  0
 KU8  CONST_08  C1E   C1I  C2A  C1Z    0.00   0.0  0
 KU8  CONST_09  C1I   C2A  C1Z  C1H    0.00   0.0  0
 KU8  CONST_10  C1I   C1E  C1D  C1H    0.00   0.0  0
 KU8  CONST_11  C2A   C1Z  C1H  C1D    0.00   0.0  0
 KU8  CONST_12  C2A   C1I  C1E  C1D    0.00   0.0  0
 KU8  CONST_13  N1Q   N1S  C1Y  C2A    0.00   0.0  0
 KU8  CONST_14  C1U   C1J  C1W  C1T  180.00   0.0  0
 KU8  CONST_15  C1G   C1V  C1W  C1T  180.00   0.0  0
 KU8  CONST_16  C1P   C1U  C1J  C1W  180.00   0.0  0
 KU8  CONST_17  F1C   C1V  C1W  C1J  180.00   0.0  0
 KU8  CONST_18  C1F   C1G  C1V  F1C  180.00   0.0  0
 KU8  CONST_19  C1P   C1U  C1F  C1G  180.00   0.0  0
 KU8  CONST_20  N1Q   N1S  C1Y  O1B  180.00   0.0  0
 KU8  CONST_21  H1G   C1G  C1V  C1W  180.00   0.0  0
 KU8  CONST_22  H1F   C1F  C1U  C1J  180.00   0.0  0
 KU8  CONST_23  H1J   C1J  C1W  C1V  180.00   0.0  0
 KU8  CONST_24  H1H   C1H  C1Z  C1X    0.00   0.0  0
 KU8  CONST_25  H1D   C1D  C1H  C1Z  180.00   0.0  0
 KU8  CONST_26  H1I   C1I  C2A  C1Z  180.00   0.0  0
 KU8  CONST_27  H1E   C1E  C1D  C1H  180.00   0.0  0
 KU8  CONST_28  HN1S  N1S  C1Y  C2A  180.00   0.0  0
 KU8  Var_01    C1J   C1W  C1T  N2B   69.06  30.0  2
 KU8  Var_02    C1X   C1P  C1U  C1J   88.94  30.0  2
 KU8  Var_03    C1Z   C1X  C1P  C1U  178.06  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
 KU8  plan-1  C1T   0.020
 KU8  plan-1  C1W   0.020
 KU8  plan-1  C1J   0.020
 KU8  plan-1  C1V   0.020
 KU8  plan-1  F1C   0.020
 KU8  plan-1  C1G   0.020
 KU8  plan-1  C1F   0.020
 KU8  plan-1  C1U   0.020
 KU8  plan-1  C1P   0.020
 KU8  plan-1  H1J   0.020
 KU8  plan-1  H1G   0.020
 KU8  plan-1  H1F   0.020
 KU8  plan-2  C1P   0.020
 KU8  plan-2  C1X   0.020
 KU8  plan-2  C1Z   0.020
 KU8  plan-2  C1H   0.020
 KU8  plan-2  C1D   0.020
 KU8  plan-2  C1E   0.020
 KU8  plan-2  C1I   0.020
 KU8  plan-2  C2A   0.020
 KU8  plan-2  C1Y   0.020
 KU8  plan-2  O1B   0.020
 KU8  plan-2  N1S   0.020
 KU8  plan-2  N1Q   0.020
 KU8  plan-2  H1H   0.020
 KU8  plan-2  H1D   0.020
 KU8  plan-2  H1E   0.020
 KU8  plan-2  H1I   0.020
 KU8  plan-2  HN1S  0.020
 KU8  plan-3  C1N   0.020
 KU8  plan-3  C1O   0.020
 KU8  plan-3  N2B   0.020
 KU8  plan-3  C1T   0.020
 KU8  plan-3  O1A   0.020
 KU8  plan-3  C1W   0.020

