# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:35:21 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CCN2[C@@H]1COCc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
#
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
 1UV  1UV  '(3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5,6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepino[5,6-h]quinoline-11-carboxylic acid'  ligand  46  27  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1UV
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
 1UV  N01   N  NR6    0  -0.539  -1.8476  -1.2770  -0.1355
 1UV  C02   C  CH1    0  -0.168  -1.6433  -2.6426   0.2951
 1UV  C03   C  CH2    0  -0.486  -1.0099  -2.9081   1.6200
 1UV  C04   C  CH2    0  -0.492  -2.4714  -3.1577   1.4313
 1UV  C05   C  CR16   0   0.019  -3.1217  -0.9476  -0.4461
 1UV  C06   C  CR6    0  -0.373  -3.6279   0.3095  -0.5519
 1UV  C07   C  C      0   0.402  -5.0681   0.4536  -1.0203
 1UV  O08   O  OC    -1  -0.586  -5.4728   1.5981  -1.2846
 1UV  O09   O  O      0  -0.604  -5.7214  -0.6061  -1.1269
 1UV  C10   C  CR6    0   0.397  -2.7857   1.4063  -0.1342
 1UV  O11   O  O      0  -0.458  -3.1538   2.5662   0.0341
 1UV  C12   C  CR66   0  -0.136  -1.3701   1.0438   0.1009
 1UV  C13   C  CR66   0   0.331  -0.8916  -0.2736  -0.0051
 1UV  C14   C  CR6    0   0.010   0.4985  -0.5263   0.0357
 1UV  C15   C  CH2    0  -0.231   1.1460  -1.8429  -0.3409
 1UV  O16   O  O2     0  -0.487   1.9968  -1.7235  -1.4607
 1UV  C17   C  CH2    0  -0.163   3.3479  -1.4548  -1.1714
 1UV  C18   C  CH1    0  -0.078   3.5448  -0.0171  -0.7211
 1UV  N19   N  NT     0  -0.547   2.7403   0.2718   0.4578
 1UV  C20   C  CH2    0  -0.262   3.5409   0.6946   1.5990
 1UV  C21   C  CH2    0  -0.480   4.9007   0.1069   1.2674
 1UV  C22   C  CH1    0  -0.120   4.9794   0.2965  -0.2502
 1UV  N23   N  NH2    0  -0.800   5.9952  -0.4367  -0.9769
 1UV  C24   C  CR6    0   0.139   1.3759   0.5142   0.3611
 1UV  C25   C  CR6    0   0.540   0.8486   1.7989   0.5474
 1UV  F26   F  F      0  -0.310   1.6913   2.8108   0.8118
 1UV  C27   C  CR16   0  -0.498  -0.4766   2.0753   0.3921
 1UV  H021  H  HCH1   0   0.296  -1.4463  -3.3440  -0.5080
 1UV  H032  H  HCH2   0   0.273  -0.3334  -3.7501   1.6862
 1UV  H031  H  HCH2   0   0.272  -0.7235  -2.0568   2.2249
 1UV  H042  H  HCH2   0   0.269  -3.1609  -2.4738   1.9101
 1UV  H041  H  HCH2   0   0.269  -2.8253  -4.1775   1.3583
 1UV  H051  H  HCR6   0   0.299  -3.7800  -1.7916  -0.6010
 1UV  H152  H  HCH2   0   0.228   1.6965  -2.2415   0.5205
 1UV  H151  H  HCH2   0   0.257   0.4075  -2.5819  -0.6243
 1UV  H171  H  HCH2   0   0.197   3.7155  -2.1488  -0.4011
 1UV  H172  H  HCH2   0   0.232   3.9074  -1.6441  -2.0897
 1UV  H181  H  HCH1   0   0.236   3.2673   0.6419  -1.5534
 1UV  H202  H  HCH2   0   0.215   3.6217   1.7806   1.7050
 1UV  H201  H  HCH2   0   0.236   3.1213   0.3034   2.5283
 1UV  H211  H  HCH2   0   0.245   5.7138   0.6085   1.7929
 1UV  H212  H  HCH2   0   0.228   4.9391  -0.9563   1.5231
 1UV  H221  H  HCH1   0   0.248   5.1533   1.3591  -0.4423
 1UV  H231  H  HNH2   0   0.354   6.9055  -0.0552  -0.7541
 1UV  H232  H  HNH2   0   0.343   6.0225  -1.4023  -0.6708
 1UV  H271  H  HCR6   0   0.277  -0.8367   3.0926   0.4706

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
 1UV  O16  C17   single    1.408  0.020  1.408
 1UV  O16  C15   single    1.411  0.020  1.411
 1UV  C17  C18   single    1.519  0.020  1.519
 1UV  C02  C03   single    1.492  0.020  1.492
 1UV  C02  N01   single    1.446  0.020  1.446
 1UV  C02  C04   single    1.497  0.020  1.497
 1UV  C15  C14   single    1.515  0.020  1.515
 1UV  C03  C04   single    1.495  0.020  1.495
 1UV  O09  C07   deloc     1.249  0.020  1.249
 1UV  C20  N19   single    1.457  0.020  1.457
 1UV  C20  C21   single    1.518  0.020  1.518
 1UV  N01  C05   single    1.352  0.020  1.352
 1UV  N01  C13   single    1.392  0.020  1.392
 1UV  C05  C06   double    1.359  0.020  1.359
 1UV  C14  C13   aromatic  1.413  0.020  1.413
 1UV  C14  C24   aromatic  1.399  0.020  1.399
 1UV  C13  C12   aromatic  1.406  0.020  1.406
 1UV  N19  C24   single    1.389  0.020  1.389
 1UV  N19  C18   single    1.456  0.020  1.456
 1UV  C24  C25   aromatic  1.401  0.020  1.401
 1UV  C06  C07   single    1.521  0.020  1.521
 1UV  C06  C10   single    1.445  0.020  1.445
 1UV  C18  C22   single    1.542  0.020  1.542
 1UV  C07  O08   deloc     1.242  0.020  1.242
 1UV  C21  C22   single    1.531  0.020  1.531
 1UV  C12  C10   single    1.480  0.020  1.480
 1UV  C12  C27   aromatic  1.395  0.020  1.395
 1UV  C10  O11   double    1.229  0.020  1.229
 1UV  N23  C22   single    1.448  0.020  1.448
 1UV  C25  C27   aromatic  1.363  0.020  1.363
 1UV  C25  F26   single    1.343  0.020  1.343
 1UV  C02  H021  single    0.970  0.020  1.090
 1UV  C03  H032  single    0.970  0.020  1.090
 1UV  C03  H031  single    0.970  0.020  1.090
 1UV  C04  H042  single    0.970  0.020  1.090
 1UV  C04  H041  single    0.970  0.020  1.090
 1UV  C05  H051  single    0.930  0.020  1.080
 1UV  C15  H152  single    0.970  0.020  1.090
 1UV  C15  H151  single    0.970  0.020  1.090
 1UV  C17  H171  single    0.970  0.020  1.090
 1UV  C17  H172  single    0.970  0.020  1.090
 1UV  C18  H181  single    0.970  0.020  1.090
 1UV  C20  H202  single    0.970  0.020  1.090
 1UV  C20  H201  single    0.970  0.020  1.090
 1UV  C21  H211  single    0.970  0.020  1.090
 1UV  C21  H212  single    0.970  0.020  1.090
 1UV  C22  H221  single    0.970  0.020  1.090
 1UV  N23  H231  single    0.890  0.020  1.040
 1UV  N23  H232  single    0.890  0.020  1.040
 1UV  C27  H271  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
 1UV  C13   N01  C05   119.54  3.000
 1UV  C13   N01  C02   123.76  3.000
 1UV  C05   N01  C02   115.56  3.000
 1UV  H021  C02  C04   116.10  3.000
 1UV  H021  C02  C03   117.73  3.000
 1UV  C04   C02  C03    59.99  3.000
 1UV  H021  C02  N01   114.57  3.000
 1UV  C04   C02  N01   118.21  3.000
 1UV  C03   C02  N01   119.49  3.000
 1UV  H031  C03  H032  114.34  3.000
 1UV  H031  C03  C04   117.41  3.000
 1UV  H032  C03  C04   119.28  3.000
 1UV  H031  C03  C02   117.92  3.000
 1UV  H032  C03  C02   117.26  3.000
 1UV  C04   C03  C02    60.17  3.000
 1UV  H041  C04  H042  114.64  3.000
 1UV  H041  C04  C03   119.07  3.000
 1UV  H042  C04  C03   117.48  3.000
 1UV  H041  C04  C02   117.00  3.000
 1UV  H042  C04  C02   118.06  3.000
 1UV  C03   C04  C02    59.84  3.000
 1UV  H051  C05  C06   118.94  3.000
 1UV  H051  C05  N01   114.60  3.000
 1UV  C06   C05  N01   126.45  3.000
 1UV  C10   C06  C07   124.68  3.000
 1UV  C10   C06  C05   117.55  3.000
 1UV  C07   C06  C05   117.66  3.000
 1UV  O09   C07  O08   126.36  3.000
 1UV  O08   C07  C06   117.46  3.000
 1UV  O09   C07  C06   116.16  3.000
 1UV  C12   C10  O11   119.74  3.000
 1UV  O11   C10  C06   125.58  3.000
 1UV  C12   C10  C06   114.68  3.000
 1UV  C27   C12  C13   119.38  3.000
 1UV  C27   C12  C10   117.68  3.000
 1UV  C13   C12  C10   122.90  3.000
 1UV  C14   C13  C12   120.01  3.000
 1UV  C12   C13  N01   116.67  3.000
 1UV  C14   C13  N01   123.31  3.000
 1UV  C24   C14  C15   115.85  3.000
 1UV  C24   C14  C13   119.37  3.000
 1UV  C15   C14  C13   124.65  3.000
 1UV  H151  C15  H152  107.44  3.000
 1UV  H151  C15  O16   105.14  3.000
 1UV  H152  C15  O16   110.56  3.000
 1UV  H151  C15  C14   111.52  3.000
 1UV  H152  C15  C14   109.58  3.000
 1UV  O16   C15  C14   112.42  3.000
 1UV  C17   O16  C15   115.58  3.000
 1UV  H172  C17  H171  107.96  3.000
 1UV  H172  C17  C18   110.30  3.000
 1UV  H171  C17  C18   110.25  3.000
 1UV  H172  C17  O16   106.61  3.000
 1UV  H171  C17  O16   110.13  3.000
 1UV  C18   C17  O16   111.46  3.000
 1UV  H181  C18  C22   110.17  3.000
 1UV  H181  C18  N19   110.81  3.000
 1UV  C22   C18  N19   103.08  3.000
 1UV  H181  C18  C17   108.10  3.000
 1UV  C22   C18  C17   113.79  3.000
 1UV  N19   C18  C17   110.86  3.000
 1UV  C24   N19  C20   122.93  3.000
 1UV  C24   N19  C18   121.39  3.000
 1UV  C20   N19  C18   112.84  3.000
 1UV  H201  C20  H202  107.55  3.000
 1UV  H201  C20  C21   113.04  3.000
 1UV  H202  C20  C21   109.83  3.000
 1UV  H201  C20  N19   110.58  3.000
 1UV  H202  C20  N19   113.86  3.000
 1UV  C21   C20  N19   102.05  3.000
 1UV  H212  C21  H211  107.95  3.000
 1UV  H212  C21  C22   110.49  3.000
 1UV  H211  C21  C22   112.48  3.000
 1UV  H212  C21  C20   110.89  3.000
 1UV  H211  C21  C20   112.62  3.000
 1UV  C22   C21  C20   102.39  3.000
 1UV  H221  C22  N23   106.99  3.000
 1UV  H221  C22  C21   107.61  3.000
 1UV  N23   C22  C21   118.07  3.000
 1UV  H221  C22  C18   106.97  3.000
 1UV  N23   C22  C18   113.35  3.000
 1UV  C21   C22  C18   103.28  3.000
 1UV  H232  N23  H231  105.58  3.000
 1UV  H232  N23  C22   110.47  3.000
 1UV  H231  N23  C22   109.25  3.000
 1UV  C25   C24  N19   121.36  3.000
 1UV  C25   C24  C14   118.47  3.000
 1UV  N19   C24  C14   120.15  3.000
 1UV  C27   C25  F26   118.67  3.000
 1UV  F26   C25  C24   118.74  3.000
 1UV  C27   C25  C24   122.47  3.000
 1UV  H271  C27  C25   120.40  3.000
 1UV  H271  C27  C12   119.81  3.000
 1UV  C25   C27  C12   119.77  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
 1UV  CONST_01  C24   C25  C27  C12     0.00   0.0  0
 1UV  CONST_02  C25   C27  C12  C13     0.00   0.0  0
 1UV  CONST_03  C27   C12  C13  C14     0.00   0.0  0
 1UV  CONST_04  F26   C25  C27  C12   180.00   0.0  0
 1UV  CONST_05  H271  C27  C12  C10     0.00   0.0  0
 1UV  Var_01    C04   C03  C02  N01   107.48  30.0  1
 1UV  Var_02    C05   N01  C02  C03  -123.62  30.0  3
 1UV  Var_03    C22   C21  C20  N19    37.58  30.0  1
 1UV  Var_04    O09   C07  C06  C05     7.81  30.0  2

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
 1UV  chir_02  C18  C17  N19  C22  negativ
 1UV  chir_03  C22  N23  C21  C18  positiv
 1UV  chir_04  C02  C03  N01  C04  both

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
 1UV  plan-1  N01   0.020
 1UV  plan-1  C02   0.020
 1UV  plan-1  C05   0.020
 1UV  plan-1  C06   0.020
 1UV  plan-1  C07   0.020
 1UV  plan-1  C10   0.020
 1UV  plan-1  O11   0.020
 1UV  plan-1  C12   0.020
 1UV  plan-1  C13   0.020
 1UV  plan-1  C14   0.020
 1UV  plan-1  C15   0.020
 1UV  plan-1  N19   0.020
 1UV  plan-1  C24   0.020
 1UV  plan-1  C25   0.020
 1UV  plan-1  F26   0.020
 1UV  plan-1  C27   0.020
 1UV  plan-1  H051  0.020
 1UV  plan-1  H271  0.020
 1UV  plan-2  C06   0.020
 1UV  plan-2  C07   0.020
 1UV  plan-2  O08   0.020
 1UV  plan-2  O09   0.020

