JGT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C17	doub	1.39Å	1.40Å	Aromatic
C15	C13	sing	1.36Å	1.40Å	Aromatic
C17	C19	sing	1.36Å	1.40Å	Aromatic
C13	C5	doub	1.41Å	1.41Å	Aromatic
C19	C4	doub	1.40Å	1.41Å	Aromatic
C9	C6	sing	1.51Å	1.54Å
C5	C6	sing	1.40Å	1.40Å	Aromatic
C5	C4	sing	1.42Å	1.41Å	Aromatic
C6	C7	doub	1.36Å	1.38Å	Aromatic
C4	C3	sing	1.41Å	1.41Å	Aromatic
C25	N24	sing	1.47Å	1.47Å
C25	C28	sing	1.54Å	1.56Å
N24	C23	sing	1.37Å	1.28Å
C7	C2	sing	1.39Å	1.37Å	Aromatic
C3	C2	doub	1.38Å	1.39Å	Aromatic
C3	N21	sing	1.40Å	1.38Å
C23	N21	sing	1.38Å	1.34Å
C23	N31	doub	1.29Å	1.31Å
C2	BR1	sing	1.89Å	1.83Å
C28	N31	sing	1.47Å	1.46Å
C13	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C19	H4	sing	1.08Å	1.08Å
C25	H5	sing	1.09Å	1.10Å
C28	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
N21	H11	sing	0.97Å	1.00Å
N24	H12	sing	0.97Å	1.00Å
C28	H13	sing	1.09Å	1.10Å
C25	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C15	C13	118.6°	121.0°
C15	C17	C19	121.4°	121.0°
C17	C15	H2	120.7°	119.5°
C15	C17	H3	119.3°	119.5°
C15	C13	C5	120.9°	119.6°
C15	C13	H1	119.5°	120.2°
C13	C15	H2	120.7°	119.5°
C17	C19	C4	120.5°	119.7°
C19	C17	H3	119.3°	119.5°
C17	C19	H4	119.8°	120.2°
C13	C5	C6	118.8°	121.2°
C13	C5	C4	120.5°	119.3°
C5	C13	H1	119.6°	120.2°
C19	C4	C5	118.2°	119.4°
C19	C4	C3	121.1°	121.3°
C4	C19	H4	119.8°	120.1°
C9	C6	C5	123.6°	120.0°
C9	C6	C7	117.8°	120.0°
C6	C9	H8	109.5°	109.4°
C6	C9	H9	109.5°	109.5°
C6	C9	H10	109.5°	109.5°
C6	C5	C4	120.7°	119.5°
C5	C6	C7	118.6°	120.0°
C5	C4	C3	120.7°	119.3°
C6	C7	C2	119.7°	121.1°
C6	C7	H7	120.2°	119.5°
C4	C3	C2	115.8°	119.4°
C4	C3	N21	124.9°	120.3°
N24	C25	C28	103.5°	103.3°
C25	N24	C23	109.9°	108.3°
N24	C25	H5	110.9°	110.6°
C25	N24	H12	125.0°	125.9°
N24	C25	H14	110.9°	110.6°
C25	C28	N31	100.3°	104.0°
C28	C25	H5	111.0°	110.5°
C25	C28	H6	111.7°	110.5°
C25	C28	H13	111.7°	110.5°
C28	C25	H14	110.9°	110.8°
N24	C23	N21	122.6°	122.9°
N24	C23	N31	114.1°	114.2°
C23	N24	H12	125.0°	125.8°
C7	C2	C3	124.5°	120.7°
C7	C2	BR1	112.9°	119.7°
C2	C7	H7	120.2°	119.4°
C2	C3	N21	119.3°	120.3°
C3	C2	BR1	122.6°	119.6°
C3	N21	C23	122.7°	120.0°
C3	N21	H11	118.6°	119.9°
N21	C23	N31	123.4°	122.9°
C23	N21	H11	118.7°	120.1°
C23	N31	C28	111.6°	110.1°
N31	C28	H6	111.7°	110.5°
N31	C28	H13	111.7°	110.5°
H5	C25	H14	109.5°	110.7°
H6	C28	H13	109.5°	110.6°
H8	C9	H9	109.4°	109.5°
H8	C9	H10	109.5°	109.5°
H9	C9	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C15	C13	H2	180.0°	180.0°
C15	C17	C19	H3	180.0°	180.0°
C17	C15	C13	C5	1.3°	0.0°
C15	C17	C19	C4	0.1°	0.1°
C17	C15	C13	H1	178.7°	179.9°
C15	C17	C19	H4	179.9°	179.9°
C13	C15	C17	C19	0.9°	0.0°
C15	C13	C5	H1	180.0°	180.0°
C15	C13	C5	C6	179.2°	180.0°
C15	C13	C5	C4	0.8°	0.0°
C13	C15	C17	H3	179.1°	180.0°
C17	C19	C4	H4	180.0°	179.8°
C17	C19	C4	C5	0.4°	0.1°
C17	C19	C4	C3	179.6°	180.0°
C19	C17	C15	H2	179.1°	180.0°
C13	C5	C4	C19	0.0°	0.1°
C13	C5	C6	C9	0.5°	0.1°
C13	C5	C6	C4	180.0°	180.0°
C13	C5	C6	C7	179.6°	179.7°
C13	C5	C4	C3	179.9°	180.0°
C5	C13	C15	H2	178.7°	180.0°
C19	C4	C5	C6	180.0°	180.0°
C19	C4	C5	C3	180.0°	179.9°
C19	C4	C3	C2	179.7°	180.0°
C19	C4	C3	N21	0.3°	0.1°
C4	C19	C17	H3	180.0°	180.0°
C9	C6	C5	C7	179.1°	179.6°
C9	C6	C5	C4	179.5°	180.0°
C9	C6	C7	C2	179.8°	179.7°
C9	C6	C7	H7	0.2°	0.4°
C6	C9	H8	H9	120.0°	120.0°
C6	C9	H8	H10	120.0°	119.9°
C6	C9	H9	H10	120.0°	120.0°
C6	C5	C4	C3	0.1°	0.1°
C5	C6	C7	C2	0.7°	0.6°
C6	C5	C13	H1	0.8°	0.1°
C5	C6	C7	H7	179.4°	180.0°
C5	C6	C9	H8	90.5°	90.0°
C5	C6	C9	H9	149.5°	150.0°
C5	C6	C9	H10	29.5°	29.9°
C4	C5	C6	C7	0.4°	0.3°
C5	C4	C3	C2	0.3°	0.1°
C5	C4	C3	N21	179.8°	180.0°
C4	C5	C13	H1	179.2°	180.0°
C5	C4	C19	H4	179.6°	179.9°
C6	C7	C2	H7	180.0°	179.4°
C6	C7	C2	C3	0.5°	0.7°
C6	C7	C2	BR1	177.8°	179.7°
C7	C6	C9	H8	90.4°	90.3°
C7	C6	C9	H9	29.6°	29.7°
C7	C6	C9	H10	149.6°	149.7°
C4	C3	C2	C7	0.0°	0.4°
C4	C3	C2	N21	179.5°	179.9°
C4	C3	N21	C23	65.3°	106.6°
C4	C3	C2	BR1	178.2°	180.0°
C3	C4	C19	H4	0.4°	0.2°
C4	C3	N21	H11	114.7°	73.4°
N24	C25	C28	H5	119.0°	118.4°
N24	C25	C28	H14	119.0°	118.5°
C25	N24	C23	H12	180.0°	179.9°
C25	N24	C23	N21	179.5°	180.0°
C25	N24	C23	N31	0.7°	0.3°
N24	C25	C28	N31	6.6°	0.0°
N24	C25	H5	H14	122.8°	123.0°
N24	C25	C28	H6	125.1°	118.6°
N24	C25	C28	H13	111.9°	118.6°
C28	C25	N24	C23	4.1°	0.2°
C25	C28	N31	C23	7.5°	0.2°
C25	C28	N31	H6	118.5°	118.6°
C25	C28	N31	H13	118.5°	118.6°
C28	C25	H5	H14	122.8°	123.2°
C25	C28	H6	H13	124.3°	122.7°
C28	C25	N24	H12	175.9°	179.9°
N24	C23	N21	C3	18.6°	174.5°
N24	C23	N21	N31	178.7°	179.6°
N24	C23	N31	C28	5.7°	0.3°
C23	N24	C25	H5	115.0°	118.5°
N24	C23	N21	H11	161.4°	5.5°
C23	N24	C25	H14	123.1°	118.4°
C7	C2	C3	BR1	178.1°	179.6°
C7	C2	C3	N21	179.5°	179.7°
C2	C3	N21	C23	114.1°	73.3°
C3	C2	C7	H7	179.6°	179.9°
C2	C3	N21	H11	65.9°	106.7°
C3	N21	C23	H11	180.0°	180.0°
C3	N21	C23	N31	160.0°	5.9°
N21	C3	C2	BR1	2.3°	0.1°
N21	C23	N31	C28	175.5°	180.0°
N21	C23	N24	H12	0.5°	0.1°
C23	N31	C28	H6	126.1°	118.5°
N31	C23	N21	H11	20.0°	174.1°
N31	C23	N24	H12	179.3°	179.8°
C23	N31	C28	H13	111.0°	118.8°
BR1	C2	C7	H7	2.1°	0.3°
N31	C28	C25	H5	112.4°	118.4°
N31	C28	H6	H13	124.3°	122.7°
N31	C28	C25	H14	125.6°	118.5°
H1	C13	C15	H2	1.3°	0.0°
H2	C15	C17	H3	0.9°	0.0°
H3	C17	C19	H4	0.0°	0.1°
H5	C25	C28	H6	6.0°	123.0°
H5	C25	N24	H12	65.0°	61.6°
H5	C25	C28	H13	129.0°	0.3°
H6	C28	C25	H14	115.9°	0.1°
H8	C9	H9	H10	120.0°	120.0°
H12	N24	C25	H14	56.9°	61.5°
H13	C28	C25	H14	7.1°	122.9°

Release date:	2019-03-27
Definition date:	2019-02-25
Last modified:	2019-03-22
Release status:	REL
Processing site:	RCSB
Derived from:	6QSW