D7W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C14	sing	1.74Å	1.81Å
C14	C15	doub	1.38Å	1.40Å	Aromatic
C14	C13	sing	1.38Å	1.41Å	Aromatic
C15	C16	sing	1.38Å	1.41Å	Aromatic
C13	C12	doub	1.39Å	1.42Å	Aromatic
C16	C17	doub	1.38Å	1.41Å	Aromatic
C12	C17	sing	1.39Å	1.42Å	Aromatic
C12	N11	sing	1.40Å	1.51Å
O10	C09	doub	1.22Å	1.22Å
N11	C09	sing	1.35Å	1.46Å
C09	N08	sing	1.35Å	1.49Å
N06	C04	sing	1.33Å	1.46Å
N06	C07	doub	1.32Å	1.38Å
O05	C04	doub	1.22Å	1.22Å
N08	C07	sing	1.37Å	1.47Å
C04	C03	sing	1.52Å	1.53Å
C07	N02	sing	1.36Å	1.46Å
C03	N02	sing	1.47Å	1.49Å
N02	C01	sing	1.46Å	1.47Å
C13	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
C01	H6	sing	1.09Å	1.10Å
C03	H7	sing	1.09Å	1.10Å
C03	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.08Å	1.08Å
N08	H10	sing	0.97Å	1.00Å
N11	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C14	C15	118.1°	119.9°
CL1	C14	C13	119.3°	120.0°
C15	C14	C13	122.7°	120.0°
C14	C15	C16	116.9°	120.1°
C14	C15	H2	121.5°	119.9°
C14	C13	C12	120.8°	119.9°
C14	C13	H1	119.6°	120.0°
C15	C16	C17	121.6°	120.1°
C16	C15	H2	121.6°	119.9°
C15	C16	H9	119.2°	119.9°
C13	C12	C17	116.7°	119.9°
C13	C12	N11	122.0°	120.1°
C12	C13	H1	119.6°	120.0°
C16	C17	C12	121.3°	120.0°
C16	C17	H3	119.3°	120.0°
C17	C16	H9	119.2°	120.0°
C17	C12	N11	121.2°	120.1°
C12	C17	H3	119.4°	120.0°
C12	N11	C09	123.7°	120.0°
C12	N11	H11	118.1°	120.0°
O10	C09	N11	116.7°	120.0°
O10	C09	N08	116.3°	120.0°
N11	C09	N08	127.1°	120.1°
C09	N11	H11	118.1°	120.0°
C09	N08	C07	124.2°	120.1°
C09	N08	H10	117.9°	120.0°
C04	N06	C07	110.9°	112.5°
N06	C04	O05	128.5°	127.0°
N06	C04	C03	106.1°	106.0°
N06	C07	N08	125.3°	123.7°
N06	C07	N02	110.2°	112.4°
O05	C04	C03	125.3°	127.0°
N08	C07	N02	124.5°	123.8°
C07	N08	H10	117.9°	120.0°
C04	C03	N02	105.1°	103.2°
C04	C03	H7	110.6°	110.7°
C04	C03	H8	110.5°	110.8°
C07	N02	C03	107.6°	105.9°
C07	N02	C01	131.5°	127.0°
C03	N02	C01	120.9°	127.1°
N02	C03	H7	110.5°	110.7°
N02	C03	H8	110.6°	110.7°
N02	C01	H4	109.5°	109.5°
N02	C01	H5	109.5°	109.5°
N02	C01	H6	109.5°	109.4°
H4	C01	H5	109.5°	109.4°
H4	C01	H6	109.5°	109.5°
H5	C01	H6	109.5°	109.5°
H7	C03	H8	109.5°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C14	C15	C13	179.8°	180.0°
CL1	C14	C15	C16	179.9°	179.9°
CL1	C14	C13	C12	179.8°	180.0°
CL1	C14	C13	H1	0.2°	0.2°
CL1	C14	C15	H2	0.0°	0.3°
C14	C15	C16	H2	180.0°	179.6°
C15	C14	C13	C12	0.4°	0.0°
C14	C15	C16	C17	0.2°	0.3°
C15	C14	C13	H1	179.6°	179.8°
C14	C15	C16	H9	179.9°	179.7°
C13	C14	C15	C16	0.2°	0.1°
C14	C13	C12	H1	180.0°	179.7°
C14	C13	C12	C17	0.4°	0.3°
C14	C13	C12	N11	179.9°	179.8°
C13	C14	C15	H2	179.8°	179.7°
C15	C16	C17	H9	180.0°	179.9°
C15	C16	C17	C12	0.3°	0.6°
C15	C16	C17	H3	179.7°	180.0°
C13	C12	C17	C16	0.4°	0.6°
C13	C12	C17	N11	179.6°	179.9°
C13	C12	N11	C09	39.9°	35.1°
C13	C12	C17	H3	179.6°	180.0°
C13	C12	N11	H11	140.1°	144.9°
C16	C17	C12	H3	180.0°	179.4°
C16	C17	C12	N11	180.0°	179.5°
C17	C16	C15	H2	179.9°	179.9°
C17	C12	N11	C09	140.5°	144.9°
C17	C12	C13	H1	179.6°	180.0°
C12	C17	C16	H9	179.8°	179.5°
C17	C12	N11	H11	39.5°	35.0°
C12	N11	C09	O10	0.3°	4.6°
C12	N11	C09	H11	180.0°	179.9°
C12	N11	C09	N08	179.8°	175.3°
N11	C12	C13	H1	0.1°	0.1°
N11	C12	C17	H3	0.0°	0.1°
O10	C09	N11	N08	179.9°	179.9°
O10	C09	N08	C07	0.2°	0.1°
O10	C09	N08	H10	179.8°	180.0°
O10	C09	N11	H11	179.7°	175.5°
N11	C09	N08	C07	179.9°	180.0°
N11	C09	N08	H10	0.2°	0.1°
C09	N08	C07	N06	0.3°	0.1°
C09	N08	C07	H10	180.0°	179.9°
C09	N08	C07	N02	179.9°	180.0°
N08	C09	N11	H11	0.2°	4.6°
N06	C04	O05	C03	180.0°	180.0°
C04	N06	C07	N08	179.8°	180.0°
C04	N06	C07	N02	0.2°	0.0°
N06	C04	C03	N02	0.1°	0.0°
N06	C04	C03	H7	119.2°	118.5°
N06	C04	C03	H8	119.4°	118.5°
C07	N06	C04	O05	179.9°	180.0°
N06	C07	N08	N02	179.6°	179.9°
C07	N06	C04	C03	0.1°	0.0°
N06	C07	N02	C03	0.1°	0.0°
N06	C07	N02	C01	180.0°	180.0°
N06	C07	N08	H10	179.8°	180.0°
O05	C04	C03	N02	180.0°	180.0°
O05	C04	C03	H7	60.7°	61.5°
O05	C04	C03	H8	60.7°	61.6°
N08	C07	N02	C03	179.8°	180.0°
N08	C07	N02	C01	0.3°	0.1°
C04	C03	N02	C07	0.0°	0.0°
C04	C03	N02	H7	119.3°	118.5°
C04	C03	N02	H8	119.3°	118.6°
C04	C03	N02	C01	179.9°	180.0°
C04	C03	H7	H8	122.0°	123.2°
C07	N02	C03	C01	179.9°	180.0°
C07	N02	C01	H4	180.0°	90.0°
C07	N02	C01	H5	60.0°	30.0°
C07	N02	C01	H6	60.0°	149.9°
C07	N02	C03	H7	119.3°	118.4°
C07	N02	C03	H8	119.3°	118.6°
N02	C07	N08	H10	0.2°	0.1°
C03	N02	C01	H4	0.1°	90.0°
C03	N02	C01	H5	119.9°	150.0°
C03	N02	C01	H6	120.1°	30.0°
N02	C03	H7	H8	122.0°	123.0°
N02	C01	H4	H5	120.0°	120.0°
N02	C01	H4	H6	120.0°	120.0°
N02	C01	H5	H6	120.0°	120.0°
C01	N02	C03	H7	60.8°	61.5°
C01	N02	C03	H8	60.6°	61.4°
H2	C15	C16	H9	0.1°	0.1°
H3	C17	C16	H9	0.3°	0.1°
H4	C01	H5	H6	120.0°	120.0°

Release date:	2018-03-07
Definition date:	2018-01-08
Last modified:	2018-03-02
Release status:	REL
Processing site:	EBI
Derived from:	6FFH