EX7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C5	doub	1.30Å	1.35Å	Aromatic
N	C4	sing	1.36Å	1.38Å	Aromatic
C6	C5	sing	1.51Å	1.49Å
C6	C7	sing	1.53Å	1.51Å
C3	C4	doub	1.40Å	1.39Å	Aromatic
C3	C2	sing	1.37Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C5	N1	sing	1.36Å	1.32Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C4	C14	sing	1.40Å	1.37Å	Aromatic
C2	C1	doub	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.51Å	1.51Å
C8	C13	doub	1.38Å	1.39Å	Aromatic
N1	C14	sing	1.38Å	1.39Å	Aromatic
C14	C	doub	1.39Å	1.42Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C1	C	sing	1.38Å	1.40Å	Aromatic
C	O	sing	1.36Å	1.36Å
C13	C12	sing	1.38Å	1.38Å	Aromatic
C12	CL	sing	1.74Å	1.74Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
N1	H12	sing	0.97Å	1.00Å
O	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	N	C4	107.1°	109.7°
N	C5	C6	122.4°	125.0°
N	C5	N1	112.7°	110.1°
N	C4	C3	132.2°	133.5°
N	C4	C14	105.1°	106.9°
C5	C6	C7	113.5°	109.5°
C6	C5	N1	124.8°	124.9°
C5	C6	H10	108.4°	109.5°
C5	C6	H11	108.5°	109.5°
C6	C7	C8	114.6°	109.5°
C6	C7	H8	108.2°	109.5°
C6	C7	H9	108.2°	109.4°
C7	C6	H10	108.5°	109.5°
C7	C6	H11	108.5°	109.4°
C4	C3	C2	118.5°	120.0°
C3	C4	C14	122.3°	119.5°
C4	C3	H3	120.7°	120.0°
C3	C2	C1	120.8°	120.7°
C3	C2	H2	119.6°	119.6°
C2	C3	H3	120.8°	120.0°
C10	C9	C8	120.7°	120.1°
C9	C10	C11	120.3°	120.0°
C10	C9	H6	119.6°	120.0°
C9	C10	H7	119.8°	120.0°
C9	C8	C7	121.3°	120.0°
C9	C8	C13	118.8°	120.0°
C8	C9	H6	119.7°	120.0°
C5	N1	C14	104.5°	107.3°
C5	N1	H12	127.8°	126.4°
C10	C11	C12	118.6°	120.0°
C10	C11	H4	120.7°	120.0°
C11	C10	H7	119.9°	120.0°
C4	C14	N1	110.5°	106.1°
C4	C14	C	119.1°	119.8°
C2	C1	C	120.4°	120.4°
C2	C1	H1	119.8°	119.8°
C1	C2	H2	119.6°	119.7°
C7	C8	C13	119.8°	120.0°
C8	C7	H8	108.2°	109.5°
C8	C7	H9	108.1°	109.5°
C8	C13	C12	119.7°	120.0°
C8	C13	H5	120.2°	120.0°
N1	C14	C	129.9°	134.1°
C14	N1	H12	127.7°	126.4°
C14	C	C1	118.9°	119.6°
C14	C	O	122.0°	120.2°
C11	C12	C13	121.9°	120.0°
C11	C12	CL	119.3°	120.0°
C12	C11	H4	120.7°	120.0°
C1	C	O	119.0°	120.2°
C	C1	H1	119.8°	119.8°
C	O	H14	109.5°	114.0°
C13	C12	CL	118.8°	120.0°
C12	C13	H5	120.1°	120.0°
H8	C7	H9	109.5°	109.4°
H10	C6	H11	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C5	C6	N1	177.7°	179.8°
N	C5	C6	C7	116.6°	55.1°
C5	N	C4	C3	173.6°	180.0°
C5	N	C4	C14	1.2°	0.0°
N	C5	N1	C14	1.2°	0.1°
N	C5	C6	H10	122.7°	175.1°
N	C5	C6	H11	4.0°	64.9°
N	C5	N1	H12	178.8°	180.0°
C4	N	C5	C6	179.5°	180.0°
N	C4	C3	C14	171.3°	179.9°
N	C4	C3	C2	172.0°	180.0°
C4	N	C5	N1	1.6°	0.1°
N	C4	C14	N1	0.6°	0.0°
N	C4	C14	C	172.2°	180.0°
N	C4	C3	H3	8.0°	0.1°
C5	C6	C7	H10	120.6°	120.0°
C5	C6	C7	H11	120.6°	120.0°
C5	C6	C7	C8	69.7°	180.0°
C6	C5	N1	C14	179.1°	180.0°
C5	C6	C7	H8	51.1°	60.0°
C5	C6	C7	H9	169.6°	60.0°
C5	C6	H10	H11	118.1°	120.1°
C6	C5	N1	H12	0.9°	0.1°
C6	C7	C8	C9	58.7°	90.0°
C7	C6	C5	N1	65.6°	125.1°
C6	C7	C8	H8	120.7°	120.0°
C6	C7	C8	H9	120.8°	120.0°
C6	C7	C8	C13	124.3°	90.0°
C6	C7	H8	H9	117.7°	120.0°
C7	C6	H10	H11	118.2°	120.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C1	2.2°	0.0°
C3	C4	C14	N1	173.8°	179.9°
C3	C4	C14	C	1.1°	0.1°
C4	C3	C2	H2	177.8°	179.9°
C2	C3	C4	C14	0.8°	0.1°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	C	1.8°	0.0°
C3	C2	C1	H1	178.2°	179.8°
C10	C9	C8	H6	180.0°	179.4°
C9	C10	C11	H7	180.0°	179.5°
C10	C9	C8	C7	178.4°	179.7°
C10	C9	C8	C13	1.3°	0.3°
C9	C10	C11	C12	0.8°	0.6°
C9	C10	C11	H4	179.2°	179.7°
C8	C9	C10	C11	1.5°	0.6°
C9	C8	C7	C13	177.0°	180.0°
C9	C8	C13	C12	0.5°	0.1°
C9	C8	C13	H5	179.5°	180.0°
C8	C9	C10	H7	178.5°	180.0°
C9	C8	C7	H8	179.4°	30.0°
C9	C8	C7	H9	62.1°	150.0°
C5	N1	C14	C4	0.3°	0.1°
C5	N1	C14	H12	180.0°	179.9°
C5	N1	C14	C	172.1°	180.0°
N1	C5	C6	H10	55.0°	5.1°
N1	C5	C6	H11	173.7°	115.0°
C10	C11	C12	H4	180.0°	179.7°
C10	C11	C12	C13	0.1°	0.3°
C10	C11	C12	CL	178.8°	179.7°
C11	C10	C9	H6	178.5°	180.0°
C4	C14	N1	C	171.7°	180.0°
C4	C14	C	C1	1.6°	0.0°
C4	C14	C	O	179.7°	179.8°
C14	C4	C3	H3	179.2°	180.0°
C4	C14	N1	H12	179.7°	180.0°
C2	C1	C	C14	0.2°	0.0°
C2	C1	C	H1	180.0°	179.7°
C2	C1	C	O	179.0°	179.7°
C1	C2	C3	H3	177.8°	179.9°
C7	C8	C13	C12	177.6°	180.0°
C7	C8	C13	H5	2.5°	0.0°
C7	C8	C9	H6	1.6°	0.3°
C8	C7	H8	H9	117.6°	120.0°
C8	C7	C6	H10	169.7°	60.0°
C8	C7	C6	H11	50.9°	60.0°
C8	C13	C12	C11	0.2°	0.0°
C8	C13	C12	H5	180.0°	180.0°
C8	C13	C12	CL	178.7°	180.0°
C13	C8	C9	H6	178.6°	179.8°
C13	C8	C7	H8	3.6°	150.0°
C13	C8	C7	H9	114.9°	30.0°
N1	C14	C	C1	172.7°	179.9°
N1	C14	C	O	8.5°	0.2°
C14	C	C1	O	178.8°	179.7°
C14	C	C1	H1	179.8°	179.8°
C	C14	N1	H12	7.9°	0.1°
C14	C	O	H14	180.0°	90.3°
C11	C12	C13	CL	178.9°	180.0°
C11	C12	C13	H5	179.8°	180.0°
C12	C11	C10	H7	179.2°	180.0°
C	C1	C2	H2	178.2°	180.0°
C1	C	O	H14	1.2°	90.0°
O	C	C1	H1	1.0°	0.0°
C13	C12	C11	H4	179.9°	180.0°
CL	C12	C11	H4	1.1°	0.0°
CL	C12	C13	H5	1.3°	0.0°
H1	C1	C2	H2	1.8°	0.3°
H2	C2	C3	H3	2.2°	0.0°
H4	C11	C10	H7	0.8°	0.3°
H6	C9	C10	H7	1.5°	0.5°
H8	C7	C6	H10	69.5°	179.9°
H8	C7	C6	H11	171.7°	60.0°
H9	C7	C6	H10	49.0°	60.0°
H9	C7	C6	H11	69.8°	180.0°

Release date:	2018-03-14
Definition date:	2018-02-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	6CCQ